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 3ckr_1_C DATA FIRST_RESID -5 DATA SEQUENCE KGSFVXEMVD NLRGKSGQGY YVEMTVGSPP QTLNILVDTG SSNFAVGAAP DATA SEQUENCE HPFLHRYYQR QLSSTYRDLR KGVYVPYTQG KWEGELGTDL VSIPHGPNVT DATA SEQUENCE VRANIAAITE SDKFFINGSN WEGILGLAYA EIARPDDSLE PFFDSLVKQT DATA SEQUENCE HVPNLFSLQL cGXXXXXXXX XXXXSVGGSM IIGGIDHSLY TGSLWYTPIR DATA SEQUENCE REWYYEVIIV RVEINGQDLK MDcKEYNYDK SIVDSGTTNL RLPKKVFEAA DATA SEQUENCE VKSIKAASST EKFPDGFWLG EQLVcWQAGT TPWNIFPVIS LYLMGEVTNQ DATA SEQUENCE SFRITILPQQ YLRPVEXXAT SQDDcYKFAI SQSSTGTVMG AVIMEGFYVV DATA SEQUENCE FDRARKRIGF AVSAcHVHDE FRTAAVEGPF VTLDMEDcGY NI 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 0.000 176.593 176.600 -0.012 0.000 0.988 -5 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 -5 K CB 0.000 32.409 32.500 -0.151 0.000 1.064 -4 G N 0.613 109.366 108.800 -0.078 0.000 2.707 -4 G HA2 0.049 4.009 3.960 -0.001 0.000 0.198 -4 G HA3 0.049 4.009 3.960 -0.001 0.000 0.198 -4 G C -0.251 174.718 174.900 0.115 0.000 1.065 -4 G CA 0.083 45.238 45.100 0.092 0.000 0.763 -4 G HN 0.413 nan 8.290 nan 0.000 0.625 -3 S N 0.556 116.187 115.700 -0.114 0.000 2.410 -3 S HA 0.560 5.030 4.470 -0.001 0.000 0.304 -3 S C -1.013 173.439 174.600 -0.247 0.000 1.095 -3 S CA -0.704 57.458 58.200 -0.064 0.000 1.089 -3 S CB -0.080 63.093 63.200 -0.045 0.000 0.968 -3 S HN 0.099 nan 8.310 nan 0.000 0.480 -2 F N 5.772 125.767 119.950 0.077 0.000 2.550 -2 F HA 0.246 4.773 4.527 -0.000 0.000 0.312 -2 F C 0.875 176.719 175.800 0.072 0.000 1.256 -2 F CA -0.828 57.218 58.000 0.077 0.000 1.182 -2 F CB 0.079 39.136 39.000 0.095 0.000 1.383 -2 F HN 0.486 nan 8.300 nan 0.000 0.541 2 M N 1.529 121.253 119.600 0.207 0.000 2.541 2 M HA 0.142 4.622 4.480 -0.001 0.000 0.252 2 M C 0.663 177.044 176.300 0.136 0.000 1.125 2 M CA 0.325 55.734 55.300 0.182 0.000 1.091 2 M CB 0.584 33.284 32.600 0.166 0.000 1.420 2 M HN -0.215 nan 8.290 nan 0.000 0.486 3 V N 1.768 121.764 119.914 0.137 0.000 2.740 3 V HA -0.049 4.071 4.120 -0.001 0.000 0.303 3 V C 0.669 176.795 176.094 0.054 0.000 1.054 3 V CA 0.417 62.775 62.300 0.097 0.000 1.106 3 V CB 0.685 32.563 31.823 0.092 0.000 0.957 3 V HN 0.516 nan 8.190 nan 0.000 0.486 4 D N 2.131 122.550 120.400 0.031 0.000 3.076 4 D HA -0.190 4.449 4.640 -0.001 0.000 0.218 4 D C 1.059 177.324 176.300 -0.057 0.000 1.156 4 D CA 1.213 55.210 54.000 -0.006 0.000 0.921 4 D CB -0.821 39.976 40.800 -0.006 0.000 1.113 4 D HN 0.914 nan 8.370 nan 0.000 0.418 5 N N -0.135 118.535 118.700 -0.051 0.000 2.463 5 N HA -0.002 4.737 4.740 -0.001 0.000 0.181 5 N C 0.585 176.033 175.510 -0.102 0.000 1.078 5 N CA 0.436 53.410 53.050 -0.127 0.000 0.902 5 N CB -0.050 38.404 38.487 -0.054 0.000 0.970 5 N HN 0.369 nan 8.380 nan 0.000 0.451 6 L N 0.208 121.394 121.223 -0.062 0.000 2.334 6 L HA 0.538 4.878 4.340 -0.001 0.000 0.275 6 L C 0.496 177.252 176.870 -0.191 0.000 1.036 6 L CA -0.790 54.002 54.840 -0.080 0.000 0.807 6 L CB 1.229 43.319 42.059 0.051 0.000 1.231 6 L HN -0.011 nan 8.230 nan 0.000 0.438 7 R N 0.752 120.980 120.500 -0.454 0.000 2.962 7 R HA 0.883 5.223 4.340 -0.001 0.000 0.256 7 R C -0.482 175.212 176.300 -1.011 0.000 1.199 7 R CA -0.649 55.074 56.100 -0.629 0.000 1.012 7 R CB 1.634 31.612 30.300 -0.535 0.000 1.289 7 R HN 0.814 nan 8.270 nan 0.000 0.462 8 G N 0.288 108.638 108.800 -0.750 0.000 2.333 8 G HA2 0.288 4.248 3.960 -0.001 0.000 0.288 8 G HA3 0.288 4.248 3.960 -0.001 0.000 0.288 8 G C -1.911 172.912 174.900 -0.127 0.000 1.286 8 G CA -0.617 44.237 45.100 -0.409 0.000 0.865 8 G HN 0.376 nan 8.290 nan 0.000 0.506 9 K N 0.318 120.710 120.400 -0.014 0.000 2.471 9 K HA 0.688 5.008 4.320 -0.001 0.000 0.252 9 K C 0.234 176.819 176.600 -0.025 0.000 0.938 9 K CA -0.047 56.239 56.287 -0.002 0.000 0.796 9 K CB 1.655 34.194 32.500 0.065 0.000 1.161 9 K HN 0.997 nan 8.250 nan 0.000 0.425 10 S N 3.437 119.111 115.700 -0.043 0.000 3.225 10 S HA 0.171 4.641 4.470 -0.001 0.000 0.378 10 S C 1.119 175.733 174.600 0.024 0.000 1.190 10 S CA 1.919 60.111 58.200 -0.014 0.000 1.104 10 S CB -1.151 62.046 63.200 -0.006 0.000 0.795 10 S HN 1.242 nan 8.310 nan 0.000 0.517 11 G N 4.208 113.039 108.800 0.052 0.000 2.179 11 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.260 11 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.260 11 G C 0.343 175.298 174.900 0.092 0.000 0.977 11 G CA 0.565 45.707 45.100 0.071 0.000 0.641 11 G HN 0.733 nan 8.290 nan 0.000 0.533 12 Q N 0.003 119.870 119.800 0.111 0.000 2.157 12 Q HA 0.473 4.812 4.340 -0.001 0.000 0.229 12 Q C 1.072 177.226 176.000 0.256 0.000 0.827 12 Q CA 0.152 56.074 55.803 0.198 0.000 1.055 12 Q CB 1.204 30.063 28.738 0.203 0.000 1.157 12 Q HN 1.649 nan 8.270 nan 0.000 0.482 13 G N 0.913 109.807 108.800 0.156 0.000 2.814 13 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.677 13 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.677 13 G C -1.226 173.729 174.900 0.092 0.000 1.429 13 G CA -0.879 44.309 45.100 0.147 0.000 0.868 13 G HN 0.204 nan 8.290 nan 0.000 0.553 14 Y N 0.444 120.693 120.300 -0.084 0.000 2.335 14 Y HA 0.589 5.139 4.550 -0.001 0.000 0.339 14 Y C 0.583 176.407 175.900 -0.127 0.000 0.987 14 Y CA -0.533 57.481 58.100 -0.143 0.000 1.140 14 Y CB 1.355 39.739 38.460 -0.126 0.000 1.173 14 Y HN 0.699 nan 8.280 nan 0.000 0.486 15 Y N 1.423 121.722 120.300 -0.002 0.000 2.331 15 Y HA 0.697 5.247 4.550 -0.001 0.000 0.334 15 Y C -0.984 174.919 175.900 0.005 0.000 0.960 15 Y CA -1.703 56.377 58.100 -0.033 0.000 1.130 15 Y CB 0.497 38.967 38.460 0.018 0.000 1.164 15 Y HN 0.398 nan 8.280 nan 0.000 0.458 16 V N 3.953 123.947 119.914 0.133 0.000 2.644 16 V HA 0.313 4.432 4.120 -0.001 0.000 0.295 16 V C -0.226 175.965 176.094 0.160 0.000 1.053 16 V CA -0.533 61.819 62.300 0.087 0.000 0.987 16 V CB 1.536 33.364 31.823 0.009 0.000 1.006 16 V HN 0.988 nan 8.190 nan 0.000 0.472 17 E N 6.674 126.968 120.200 0.155 0.000 2.227 17 E HA 0.583 4.932 4.350 -0.001 0.000 0.282 17 E C -0.688 176.019 176.600 0.180 0.000 1.015 17 E CA -0.600 55.910 56.400 0.184 0.000 0.823 17 E CB 1.066 30.879 29.700 0.189 0.000 1.081 17 E HN 0.761 nan 8.360 nan 0.000 0.396 18 M N 1.640 121.344 119.600 0.172 0.000 2.631 18 M HA 0.542 5.022 4.480 -0.001 0.000 0.288 18 M C -0.843 175.548 176.300 0.152 0.000 1.260 18 M CA -1.018 54.389 55.300 0.177 0.000 0.842 18 M CB 2.100 34.830 32.600 0.217 0.000 1.743 18 M HN 0.375 nan 8.290 nan 0.000 0.461 19 T N -0.269 114.363 114.554 0.131 0.000 2.924 19 T HA 0.874 5.224 4.350 -0.001 0.000 0.291 19 T C -0.501 174.239 174.700 0.067 0.000 1.045 19 T CA -0.795 61.361 62.100 0.093 0.000 1.015 19 T CB 2.021 70.937 68.868 0.079 0.000 1.103 19 T HN 1.185 nan 8.240 nan 0.000 0.496 20 V N -2.345 117.591 119.914 0.037 0.000 2.891 20 V HA 0.962 5.081 4.120 -0.001 0.000 0.304 20 V C 0.018 176.180 176.094 0.113 0.000 1.171 20 V CA 0.126 62.427 62.300 0.002 0.000 0.943 20 V CB 0.879 32.576 31.823 -0.211 0.000 1.037 20 V HN 2.044 nan 8.190 nan 0.000 0.427 21 G N 2.580 111.467 108.800 0.145 0.000 2.384 21 G HA2 0.404 4.363 3.960 -0.001 0.000 0.668 21 G HA3 0.404 4.363 3.960 -0.001 0.000 0.668 21 G C -0.629 174.333 174.900 0.104 0.000 1.280 21 G CA -0.309 44.903 45.100 0.187 0.000 0.992 21 G HN 1.815 nan 8.290 nan 0.000 0.512 22 S N 2.361 118.111 115.700 0.084 0.000 2.721 22 S HA 0.635 5.104 4.470 -0.001 0.000 0.264 22 S C -2.348 172.274 174.600 0.037 0.000 1.161 22 S CA -0.547 57.684 58.200 0.053 0.000 1.113 22 S CB 2.526 65.755 63.200 0.048 0.000 1.079 22 S HN 0.794 nan 8.310 nan 0.000 0.479 23 P HA 0.303 nan 4.420 nan 0.000 0.272 23 P C -2.963 174.366 177.300 0.048 0.000 1.230 23 P CA -1.581 61.538 63.100 0.033 0.000 0.788 23 P CB -0.575 31.139 31.700 0.022 0.000 0.949 24 P HA 0.093 nan 4.420 nan 0.000 0.264 24 P C -0.280 177.059 177.300 0.064 0.000 1.193 24 P CA 0.652 63.789 63.100 0.061 0.000 0.763 24 P CB 0.178 31.908 31.700 0.050 0.000 0.810 25 Q N 1.517 121.369 119.800 0.086 0.000 2.241 25 Q HA 0.321 4.661 4.340 -0.001 0.000 0.254 25 Q C -0.272 175.771 176.000 0.071 0.000 0.917 25 Q CA -0.341 55.512 55.803 0.083 0.000 0.919 25 Q CB 1.043 29.867 28.738 0.143 0.000 1.237 25 Q HN 0.371 nan 8.270 nan 0.000 0.434 26 T N 3.737 118.327 114.554 0.060 0.000 2.767 26 T HA 0.579 4.928 4.350 -0.001 0.000 0.288 26 T C -0.317 174.426 174.700 0.072 0.000 0.963 26 T CA -0.411 61.731 62.100 0.070 0.000 1.019 26 T CB 0.282 69.189 68.868 0.065 0.000 0.923 26 T HN 0.323 nan 8.240 nan 0.000 0.468 27 L N 3.234 124.515 121.223 0.096 0.000 2.434 27 L HA 0.469 4.809 4.340 -0.001 0.000 0.260 27 L C -0.195 176.756 176.870 0.135 0.000 0.983 27 L CA -1.005 53.899 54.840 0.107 0.000 0.820 27 L CB 2.226 44.359 42.059 0.122 0.000 1.361 27 L HN 0.532 nan 8.230 nan 0.000 0.410 28 N N 2.461 121.231 118.700 0.117 0.000 2.414 28 N HA 0.484 5.224 4.740 -0.001 0.000 0.256 28 N C -1.071 174.557 175.510 0.196 0.000 1.029 28 N CA -0.559 52.570 53.050 0.131 0.000 0.948 28 N CB 1.072 39.505 38.487 -0.091 0.000 1.102 28 N HN 0.244 nan 8.380 nan 0.000 0.496 29 I N 2.844 123.535 120.570 0.202 0.000 2.441 29 I HA 0.261 4.431 4.170 -0.001 0.000 0.295 29 I C 0.066 176.200 176.117 0.029 0.000 0.994 29 I CA -0.964 60.423 61.300 0.145 0.000 1.144 29 I CB 1.212 39.266 38.000 0.091 0.000 1.314 29 I HN 0.382 nan 8.210 nan 0.000 0.445 30 L N 7.281 128.380 121.223 -0.207 0.000 2.439 30 L HA 0.308 4.648 4.340 -0.001 0.000 0.269 30 L C -0.336 176.378 176.870 -0.260 0.000 1.179 30 L CA 0.204 54.794 54.840 -0.415 0.000 0.828 30 L CB 0.997 42.434 42.059 -1.038 0.000 1.106 30 L HN 0.311 nan 8.230 nan 0.000 0.467 31 V N 4.323 124.113 119.914 -0.206 0.000 2.311 31 V HA 0.298 4.418 4.120 -0.001 0.000 0.275 31 V C -0.683 175.292 176.094 -0.198 0.000 1.022 31 V CA -0.453 61.720 62.300 -0.212 0.000 0.830 31 V CB 0.878 32.588 31.823 -0.188 0.000 1.012 31 V HN 0.795 nan 8.190 nan 0.000 0.452 32 D N 3.128 123.413 120.400 -0.192 0.000 2.462 32 D HA 0.211 4.850 4.640 -0.001 0.000 0.249 32 D C 1.376 177.628 176.300 -0.081 0.000 1.117 32 D CA -0.130 53.792 54.000 -0.130 0.000 0.900 32 D CB 1.413 42.131 40.800 -0.137 0.000 1.039 32 D HN 0.612 nan 8.370 nan 0.000 0.516 33 T N 0.002 114.515 114.554 -0.069 0.000 3.139 33 T HA 0.032 4.382 4.350 -0.001 0.000 0.267 33 T C 1.292 176.153 174.700 0.269 0.000 1.164 33 T CA 0.276 62.400 62.100 0.039 0.000 1.075 33 T CB -0.025 68.753 68.868 -0.150 0.000 0.904 33 T HN 0.294 nan 8.240 nan 0.000 0.540 34 G N 0.653 109.548 108.800 0.158 0.000 4.098 34 G HA2 0.515 4.475 3.960 -0.001 0.000 0.300 34 G HA3 0.515 4.475 3.960 -0.001 0.000 0.300 34 G C -0.081 174.903 174.900 0.140 0.000 1.187 34 G CA -0.047 45.190 45.100 0.229 0.000 0.964 34 G HN 0.784 nan 8.290 nan 0.000 0.559 35 S N -2.196 113.534 115.700 0.050 0.000 2.636 35 S HA 0.648 5.117 4.470 -0.001 0.000 0.268 35 S C 0.059 174.669 174.600 0.016 0.000 1.159 35 S CA -0.184 58.038 58.200 0.036 0.000 0.815 35 S CB 1.639 64.930 63.200 0.151 0.000 1.130 35 S HN -0.009 nan 8.310 nan 0.000 0.471 36 S N -0.102 115.629 115.700 0.051 0.000 2.679 36 S HA 0.322 4.792 4.470 -0.001 0.000 0.258 36 S C -0.459 174.234 174.600 0.154 0.000 1.068 36 S CA -0.314 57.926 58.200 0.067 0.000 1.115 36 S CB -0.158 63.056 63.200 0.023 0.000 1.078 36 S HN 0.719 nan 8.310 nan 0.000 0.603 37 N N 2.128 120.958 118.700 0.216 0.000 2.408 37 N HA 0.309 5.049 4.740 -0.001 0.000 0.257 37 N C -0.932 174.837 175.510 0.431 0.000 1.064 37 N CA -0.114 53.127 53.050 0.318 0.000 0.952 37 N CB 0.290 39.001 38.487 0.373 0.000 1.093 37 N HN 0.346 nan 8.380 nan 0.000 0.490 38 F N 1.997 122.069 119.950 0.203 0.000 2.412 38 F HA 0.586 5.112 4.527 -0.001 0.000 0.348 38 F C 0.087 175.982 175.800 0.158 0.000 1.102 38 F CA -0.653 57.461 58.000 0.189 0.000 1.196 38 F CB 0.552 39.655 39.000 0.171 0.000 1.144 38 F HN 0.461 nan 8.300 nan 0.000 0.541 39 A N 4.867 128.130 122.820 0.738 0.000 2.599 39 A HA 0.596 4.916 4.320 -0.001 0.000 0.294 39 A C -1.649 176.087 177.584 0.254 0.000 1.055 39 A CA -0.293 51.855 52.037 0.185 0.000 0.683 39 A CB 1.362 20.302 19.000 -0.100 0.000 1.278 39 A HN 1.244 nan 8.150 nan 0.000 0.412 40 V N -0.805 119.155 119.914 0.077 0.000 2.932 40 V HA 0.918 5.038 4.120 -0.001 0.000 0.307 40 V C 0.283 176.506 176.094 0.215 0.000 1.147 40 V CA -0.119 62.324 62.300 0.238 0.000 0.951 40 V CB 1.380 33.299 31.823 0.159 0.000 1.031 40 V HN 2.139 nan 8.190 nan 0.000 0.426 41 G N 2.168 111.208 108.800 0.400 0.000 2.313 41 G HA2 0.528 4.488 3.960 -0.001 0.000 0.250 41 G HA3 0.528 4.488 3.960 -0.001 0.000 0.250 41 G C 0.499 175.474 174.900 0.125 0.000 1.281 41 G CA 0.125 45.385 45.100 0.268 0.000 0.917 41 G HN 2.023 nan 8.290 nan 0.000 0.501 42 A N 1.652 124.498 122.820 0.043 0.000 2.749 42 A HA 0.785 5.104 4.320 -0.001 0.000 0.299 42 A C 0.575 177.998 177.584 -0.268 0.000 1.105 42 A CA 0.457 52.494 52.037 -0.000 0.000 0.987 42 A CB -0.044 18.976 19.000 0.034 0.000 1.180 42 A HN 1.984 nan 8.150 nan 0.000 0.528 43 A N 0.626 123.143 122.820 -0.505 0.000 2.582 43 A HA 0.699 5.018 4.320 -0.001 0.000 0.297 43 A C -3.238 173.932 177.584 -0.691 0.000 1.059 43 A CA -1.120 50.504 52.037 -0.689 0.000 0.705 43 A CB 0.729 19.540 19.000 -0.316 0.000 1.279 43 A HN 0.121 nan 8.150 nan 0.000 0.404 44 P HA 0.097 nan 4.420 nan 0.000 0.264 44 P C -0.632 176.617 177.300 -0.086 0.000 1.179 44 P CA 0.885 63.834 63.100 -0.252 0.000 0.763 44 P CB 0.149 31.793 31.700 -0.093 0.000 0.806 45 H N 2.041 121.018 119.070 -0.155 0.000 3.137 45 H HA 0.195 4.751 4.556 -0.001 0.000 0.336 45 H C -2.048 173.196 175.328 -0.141 0.000 1.055 45 H CA -1.740 54.213 56.048 -0.158 0.000 1.349 45 H CB 1.965 31.627 29.762 -0.167 0.000 1.939 45 H HN 0.087 nan 8.280 nan 0.000 0.487 46 P HA -0.196 nan 4.420 nan 0.000 0.220 46 P C 0.533 177.858 177.300 0.042 0.000 1.144 46 P CA 1.551 64.650 63.100 -0.002 0.000 0.808 46 P CB -0.014 31.686 31.700 0.000 0.000 0.763 47 F N -2.439 117.174 119.950 -0.561 0.000 2.582 47 F HA 0.122 4.648 4.527 -0.001 0.000 0.290 47 F C 1.196 176.608 175.800 -0.645 0.000 1.115 47 F CA -0.497 57.123 58.000 -0.634 0.000 1.445 47 F CB 0.246 38.802 39.000 -0.740 0.000 1.126 47 F HN -0.261 nan 8.300 nan 0.000 0.574 48 L N 1.333 122.323 121.223 -0.389 0.000 2.290 48 L HA 0.139 4.478 4.340 -0.001 0.000 0.284 48 L C 1.009 177.724 176.870 -0.259 0.000 1.078 48 L CA -0.286 54.350 54.840 -0.341 0.000 0.815 48 L CB 0.801 42.684 42.059 -0.293 0.000 1.162 48 L HN 0.159 nan 8.230 nan 0.000 0.435 49 H N 3.808 122.832 119.070 -0.076 0.000 2.551 49 H HA 0.120 4.676 4.556 -0.000 0.000 0.266 49 H C 0.353 175.655 175.328 -0.044 0.000 0.964 49 H CA 0.320 56.340 56.048 -0.047 0.000 1.180 49 H CB 0.548 30.267 29.762 -0.071 0.000 1.408 49 H HN 0.600 nan 8.280 nan 0.000 0.563 50 R N -0.769 119.759 120.500 0.047 0.000 2.747 50 R HA 0.401 4.741 4.340 -0.001 0.000 0.272 50 R C -1.857 174.459 176.300 0.027 0.000 1.032 50 R CA -0.969 55.090 56.100 -0.069 0.000 0.896 50 R CB 1.766 32.028 30.300 -0.063 0.000 1.253 50 R HN -0.027 nan 8.270 nan 0.000 0.461 51 Y N -2.967 117.339 120.300 0.009 0.000 2.687 51 Y HA 0.406 4.956 4.550 -0.000 0.000 0.338 51 Y C -1.823 174.137 175.900 0.099 0.000 1.189 51 Y CA -1.663 56.456 58.100 0.032 0.000 1.097 51 Y CB 0.080 38.534 38.460 -0.010 0.000 1.342 51 Y HN 0.630 nan 8.280 nan 0.000 0.461 52 Y N 2.630 123.053 120.300 0.205 0.000 2.597 52 Y HA 0.387 4.937 4.550 -0.001 0.000 0.336 52 Y C -0.377 175.605 175.900 0.136 0.000 1.216 52 Y CA -0.111 58.046 58.100 0.094 0.000 1.463 52 Y CB 0.852 39.333 38.460 0.036 0.000 1.303 52 Y HN 0.706 nan 8.280 nan 0.000 0.576 53 Q N 6.185 125.885 119.800 -0.166 0.000 2.533 53 Q HA 0.271 4.611 4.340 -0.001 0.000 0.251 53 Q C 0.628 176.255 176.000 -0.621 0.000 0.966 53 Q CA -0.506 55.130 55.803 -0.278 0.000 0.714 53 Q CB 1.303 29.988 28.738 -0.088 0.000 1.284 53 Q HN 0.776 nan 8.270 nan 0.000 0.478 54 R N 0.800 120.731 120.500 -0.947 0.000 2.200 54 R HA -0.232 4.108 4.340 -0.001 0.000 0.234 54 R C 2.184 178.114 176.300 -0.617 0.000 1.127 54 R CA 1.626 57.016 56.100 -1.185 0.000 0.989 54 R CB 0.151 29.332 30.300 -1.864 0.000 0.869 54 R HN 0.600 nan 8.270 nan 0.000 0.459 55 Q N 0.730 120.312 119.800 -0.363 0.000 2.033 55 Q HA -0.113 4.227 4.340 -0.001 0.000 0.196 55 Q C 1.554 177.492 176.000 -0.103 0.000 0.970 55 Q CA 1.251 56.957 55.803 -0.162 0.000 0.828 55 Q CB -0.445 28.227 28.738 -0.110 0.000 0.895 55 Q HN 0.256 nan 8.270 nan 0.000 0.440 56 L N 2.058 123.214 121.223 -0.112 0.000 2.814 56 L HA 0.054 4.393 4.340 -0.001 0.000 0.248 56 L C 0.644 177.492 176.870 -0.037 0.000 1.169 56 L CA 0.764 55.566 54.840 -0.062 0.000 0.872 56 L CB -0.577 41.447 42.059 -0.058 0.000 1.029 56 L HN 0.106 nan 8.230 nan 0.000 0.452 57 S N -1.859 113.816 115.700 -0.042 0.000 2.659 57 S HA 0.298 4.767 4.470 -0.001 0.000 0.312 57 S C 1.182 175.820 174.600 0.063 0.000 1.114 57 S CA -0.132 58.082 58.200 0.023 0.000 1.063 57 S CB 1.076 64.304 63.200 0.047 0.000 0.996 57 S HN 0.324 nan 8.310 nan 0.000 0.478 58 S N 2.942 118.674 115.700 0.053 0.000 2.402 58 S HA -0.121 4.349 4.470 -0.001 0.000 0.229 58 S C 1.668 176.305 174.600 0.063 0.000 1.021 58 S CA 1.527 59.758 58.200 0.051 0.000 0.974 58 S CB -1.054 62.165 63.200 0.031 0.000 0.800 58 S HN 0.879 nan 8.310 nan 0.000 0.484 59 T N -1.898 112.701 114.554 0.074 0.000 3.148 59 T HA 0.136 4.486 4.350 -0.001 0.000 0.253 59 T C 0.408 175.162 174.700 0.090 0.000 1.134 59 T CA -0.390 61.748 62.100 0.063 0.000 1.051 59 T CB -0.849 68.051 68.868 0.053 0.000 0.959 59 T HN 0.452 nan 8.240 nan 0.000 0.525 60 Y N 2.972 123.274 120.300 0.002 0.000 2.457 60 Y HA 0.388 4.938 4.550 -0.001 0.000 0.341 60 Y C 0.202 176.094 175.900 -0.013 0.000 1.240 60 Y CA -1.131 56.968 58.100 -0.002 0.000 1.437 60 Y CB 0.509 38.939 38.460 -0.049 0.000 1.328 60 Y HN 0.022 nan 8.280 nan 0.000 0.588 61 R N 4.724 124.613 120.500 -1.019 0.000 2.797 61 R HA 0.100 4.440 4.340 -0.001 0.000 0.274 61 R C -1.429 174.303 176.300 -0.948 0.000 1.652 61 R CA -0.822 54.815 56.100 -0.771 0.000 1.175 61 R CB 0.646 30.746 30.300 -0.333 0.000 1.283 61 R HN 0.768 nan 8.270 nan 0.000 0.513 62 D N 2.580 122.382 120.400 -0.997 0.000 2.443 62 D HA 0.013 4.652 4.640 -0.001 0.000 0.239 62 D C 0.231 176.421 176.300 -0.184 0.000 1.136 62 D CA 0.151 53.920 54.000 -0.385 0.000 0.879 62 D CB 1.048 41.819 40.800 -0.048 0.000 1.195 62 D HN 0.461 nan 8.370 nan 0.000 0.443 63 L N 3.596 124.774 121.223 -0.075 0.000 3.218 63 L HA 0.235 4.575 4.340 -0.001 0.000 0.279 63 L C 0.202 177.065 176.870 -0.012 0.000 1.287 63 L CA -0.566 54.246 54.840 -0.048 0.000 1.024 63 L CB 0.090 42.126 42.059 -0.038 0.000 1.409 63 L HN 0.303 nan 8.230 nan 0.000 0.580 64 R N 2.045 122.544 120.500 -0.002 0.000 2.470 64 R HA -0.219 4.121 4.340 -0.001 0.000 0.230 64 R C -0.287 176.023 176.300 0.016 0.000 0.785 64 R CA 0.891 56.997 56.100 0.011 0.000 0.566 64 R CB -1.270 29.031 30.300 0.002 0.000 1.388 64 R HN 0.416 nan 8.270 nan 0.000 0.534 65 K N -0.505 119.911 120.400 0.027 0.000 2.609 65 K HA 0.429 4.749 4.320 -0.001 0.000 0.261 65 K C -0.364 176.264 176.600 0.048 0.000 0.945 65 K CA 0.006 56.313 56.287 0.033 0.000 0.898 65 K CB 1.116 33.632 32.500 0.027 0.000 1.349 65 K HN 0.271 nan 8.250 nan 0.000 0.420 66 G N 1.096 109.930 108.800 0.057 0.000 2.753 66 G HA2 0.806 4.766 3.960 -0.001 0.000 0.285 66 G HA3 0.806 4.766 3.960 -0.001 0.000 0.285 66 G C -1.204 173.758 174.900 0.104 0.000 1.344 66 G CA -0.453 44.694 45.100 0.079 0.000 1.050 66 G HN 0.664 nan 8.290 nan 0.000 0.532 67 V N -0.729 119.280 119.914 0.160 0.000 3.022 67 V HA 0.547 4.667 4.120 -0.001 0.000 0.272 67 V C -2.085 174.214 176.094 0.340 0.000 1.584 67 V CA -0.964 61.451 62.300 0.192 0.000 0.974 67 V CB 1.496 33.425 31.823 0.177 0.000 1.219 67 V HN 1.320 nan 8.190 nan 0.000 0.450 68 Y N 5.167 125.521 120.300 0.089 0.000 2.562 68 Y HA 0.942 5.492 4.550 -0.001 0.000 0.343 68 Y C -1.364 174.270 175.900 -0.443 0.000 1.025 68 Y CA -1.304 56.768 58.100 -0.046 0.000 1.082 68 Y CB 2.352 40.774 38.460 -0.063 0.000 1.264 68 Y HN 0.494 nan 8.280 nan 0.000 0.478 69 V N 4.516 123.790 119.914 -1.068 0.000 2.655 69 V HA 0.424 4.543 4.120 -0.001 0.000 0.301 69 V C -2.724 172.689 176.094 -1.135 0.000 1.082 69 V CA -1.585 59.880 62.300 -1.391 0.000 0.899 69 V CB 2.483 33.177 31.823 -1.881 0.000 1.014 69 V HN 0.762 nan 8.190 nan 0.000 0.429 70 P HA 0.378 nan 4.420 nan 0.000 0.291 70 P C -1.545 175.547 177.300 -0.347 0.000 1.378 70 P CA -0.388 62.507 63.100 -0.341 0.000 0.853 70 P CB 0.517 32.184 31.700 -0.056 0.000 1.002 71 Y N 1.534 121.780 120.300 -0.090 0.000 2.326 71 Y HA 0.107 4.657 4.550 -0.001 0.000 0.337 71 Y C 2.257 178.179 175.900 0.036 0.000 1.023 71 Y CA 0.065 58.161 58.100 -0.006 0.000 1.143 71 Y CB 0.382 38.889 38.460 0.079 0.000 1.183 71 Y HN 0.364 nan 8.280 nan 0.000 0.485 72 T N 0.585 115.250 114.554 0.186 0.000 2.575 72 T HA -0.395 3.955 4.350 -0.001 0.000 0.228 72 T C 0.627 175.393 174.700 0.111 0.000 1.332 72 T CA 2.220 64.391 62.100 0.117 0.000 1.074 72 T CB -0.464 68.462 68.868 0.097 0.000 0.806 72 T HN 0.697 nan 8.240 nan 0.000 0.475 73 Q N 0.888 120.772 119.800 0.141 0.000 2.333 73 Q HA 0.469 4.808 4.340 -0.001 0.000 0.265 73 Q C -0.094 176.018 176.000 0.187 0.000 0.989 73 Q CA 0.119 56.001 55.803 0.131 0.000 0.842 73 Q CB 1.375 30.180 28.738 0.110 0.000 1.262 73 Q HN 0.739 nan 8.270 nan 0.000 0.451 74 G N 2.757 111.655 108.800 0.163 0.000 2.733 74 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.686 74 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.686 74 G C -1.311 173.702 174.900 0.189 0.000 1.373 74 G CA -0.173 45.049 45.100 0.204 0.000 0.838 74 G HN 0.893 nan 8.290 nan 0.000 0.588 75 K N -0.693 119.787 120.400 0.134 0.000 2.615 75 K HA 0.754 5.074 4.320 -0.001 0.000 0.291 75 K C -0.190 176.391 176.600 -0.032 0.000 1.017 75 K CA -1.027 55.203 56.287 -0.096 0.000 0.882 75 K CB 1.369 33.794 32.500 -0.124 0.000 1.522 75 K HN 1.350 nan 8.250 nan 0.000 0.412 76 W N -0.004 121.190 121.300 -0.176 0.000 3.021 76 W HA 0.685 5.345 4.660 -0.000 0.000 0.337 76 W C -1.387 175.094 176.519 -0.063 0.000 1.171 76 W CA -0.926 56.308 57.345 -0.186 0.000 1.060 76 W CB 1.241 30.427 29.460 -0.455 0.000 1.472 76 W HN 0.631 nan 8.180 nan 0.000 0.594 77 E N 0.405 120.945 120.200 0.567 0.000 2.378 77 E HA 0.439 4.789 4.350 -0.001 0.000 0.282 77 E C -0.306 176.438 176.600 0.241 0.000 0.910 77 E CA -0.318 56.349 56.400 0.444 0.000 0.816 77 E CB 1.885 31.723 29.700 0.231 0.000 1.359 77 E HN 0.686 nan 8.360 nan 0.000 0.397 78 G N 2.146 111.060 108.800 0.190 0.000 3.135 78 G HA2 0.575 4.535 3.960 -0.001 0.000 0.278 78 G HA3 0.575 4.535 3.960 -0.001 0.000 0.278 78 G C -0.986 173.940 174.900 0.044 0.000 1.302 78 G CA -0.565 44.544 45.100 0.015 0.000 0.880 78 G HN 0.307 nan 8.290 nan 0.000 0.574 79 E N -0.453 119.753 120.200 0.009 0.000 2.212 79 E HA 0.515 4.865 4.350 -0.001 0.000 0.268 79 E C -0.402 176.225 176.600 0.046 0.000 0.902 79 E CA -0.567 55.858 56.400 0.041 0.000 0.779 79 E CB 2.704 32.430 29.700 0.045 0.000 1.172 79 E HN 0.205 nan 8.360 nan 0.000 0.409 80 L N 1.052 122.310 121.223 0.058 0.000 2.479 80 L HA 0.728 5.068 4.340 -0.001 0.000 0.249 80 L C 0.658 177.571 176.870 0.071 0.000 1.178 80 L CA -0.132 54.740 54.840 0.053 0.000 0.811 80 L CB 0.822 42.906 42.059 0.042 0.000 1.187 80 L HN 0.819 nan 8.230 nan 0.000 0.480 81 G N -0.645 108.181 108.800 0.043 0.000 2.353 81 G HA2 0.261 4.220 3.960 -0.001 0.000 0.308 81 G HA3 0.261 4.220 3.960 -0.001 0.000 0.308 81 G C -0.872 174.028 174.900 -0.001 0.000 1.418 81 G CA -0.211 44.893 45.100 0.007 0.000 0.966 81 G HN 0.715 nan 8.290 nan 0.000 0.638 82 T N -2.267 112.240 114.554 -0.077 0.000 2.892 82 T HA 0.866 5.215 4.350 -0.001 0.000 0.280 82 T C -0.159 174.562 174.700 0.036 0.000 1.004 82 T CA 0.449 62.519 62.100 -0.051 0.000 0.950 82 T CB 2.290 71.109 68.868 -0.081 0.000 1.309 82 T HN 1.408 nan 8.240 nan 0.000 0.592 83 D N -2.146 118.261 120.400 0.011 0.000 2.995 83 D HA 0.200 4.839 4.640 -0.001 0.000 0.303 83 D C -1.763 174.535 176.300 -0.003 0.000 1.226 83 D CA -0.684 53.362 54.000 0.076 0.000 0.727 83 D CB 0.280 41.214 40.800 0.223 0.000 1.263 83 D HN 0.675 nan 8.370 nan 0.000 0.442 84 L N 1.339 122.575 121.223 0.021 0.000 2.292 84 L HA 0.637 4.977 4.340 -0.001 0.000 0.284 84 L C -0.403 176.447 176.870 -0.035 0.000 1.065 84 L CA -0.792 54.041 54.840 -0.012 0.000 0.806 84 L CB 1.351 43.418 42.059 0.014 0.000 1.175 84 L HN 0.228 nan 8.230 nan 0.000 0.431 85 V N 2.634 122.501 119.914 -0.078 0.000 2.628 85 V HA 0.562 4.682 4.120 -0.001 0.000 0.306 85 V C -0.139 175.951 176.094 -0.007 0.000 1.045 85 V CA -0.310 61.941 62.300 -0.082 0.000 0.905 85 V CB 1.982 33.636 31.823 -0.281 0.000 0.997 85 V HN 0.814 nan 8.190 nan 0.000 0.436 86 S N 3.610 119.352 115.700 0.070 0.000 2.588 86 S HA 0.765 5.235 4.470 -0.001 0.000 0.275 86 S C -1.313 173.384 174.600 0.162 0.000 1.130 86 S CA -0.536 57.728 58.200 0.106 0.000 0.855 86 S CB 1.503 64.745 63.200 0.070 0.000 1.116 86 S HN 0.535 nan 8.310 nan 0.000 0.472 87 I N 3.772 124.435 120.570 0.155 0.000 2.495 87 I HA 0.316 4.486 4.170 -0.001 0.000 0.277 87 I C -2.004 174.186 176.117 0.121 0.000 1.045 87 I CA -2.120 59.276 61.300 0.160 0.000 1.135 87 I CB 2.047 40.145 38.000 0.162 0.000 1.241 87 I HN 0.440 nan 8.210 nan 0.000 0.469 88 P HA -0.186 nan 4.420 nan 0.000 0.219 88 P C 0.246 177.411 177.300 -0.224 0.000 1.145 88 P CA 1.722 64.821 63.100 -0.001 0.000 0.813 88 P CB -0.010 31.759 31.700 0.115 0.000 0.771 89 H N -3.089 116.024 119.070 0.071 0.000 2.665 89 H HA 0.447 5.003 4.556 -0.000 0.000 0.248 89 H C 0.890 176.263 175.328 0.074 0.000 1.175 89 H CA -0.251 55.839 56.048 0.070 0.000 0.952 89 H CB 0.194 29.995 29.762 0.065 0.000 1.883 89 H HN 0.003 nan 8.280 nan 0.000 0.623 90 G N 0.648 109.535 108.800 0.145 0.000 2.705 90 G HA2 0.416 4.376 3.960 -0.001 0.000 0.299 90 G HA3 0.416 4.376 3.960 -0.001 0.000 0.299 90 G C -2.289 172.675 174.900 0.107 0.000 1.315 90 G CA -1.847 43.325 45.100 0.120 0.000 1.045 90 G HN -0.049 nan 8.290 nan 0.000 0.517 91 P HA 0.045 nan 4.420 nan 0.000 0.271 91 P C -0.577 176.766 177.300 0.072 0.000 1.244 91 P CA -0.435 62.725 63.100 0.101 0.000 0.793 91 P CB 0.682 32.448 31.700 0.109 0.000 0.984 92 N N 0.355 119.089 118.700 0.057 0.000 2.971 92 N HA 0.177 4.916 4.740 -0.001 0.000 0.294 92 N C 0.011 175.542 175.510 0.036 0.000 1.210 92 N CA 0.147 53.219 53.050 0.037 0.000 1.157 92 N CB -0.512 37.989 38.487 0.023 0.000 1.450 92 N HN 0.264 nan 8.380 nan 0.000 0.527 93 V N -1.828 118.113 119.914 0.046 0.000 3.160 93 V HA 0.750 4.869 4.120 -0.001 0.000 0.310 93 V C -0.096 176.026 176.094 0.047 0.000 1.181 93 V CA -0.573 61.753 62.300 0.043 0.000 1.047 93 V CB 2.404 34.258 31.823 0.051 0.000 1.068 93 V HN 0.106 nan 8.190 nan 0.000 0.441 94 T N 1.303 115.879 114.554 0.035 0.000 2.923 94 T HA 0.795 5.145 4.350 -0.001 0.000 0.311 94 T C -0.961 173.742 174.700 0.005 0.000 1.183 94 T CA 0.014 62.129 62.100 0.026 0.000 1.020 94 T CB 1.603 70.482 68.868 0.018 0.000 1.165 94 T HN 2.031 nan 8.240 nan 0.000 0.482 95 V N 1.015 120.913 119.914 -0.027 0.000 3.147 95 V HA 0.787 4.907 4.120 -0.001 0.000 0.306 95 V C -1.211 174.818 176.094 -0.108 0.000 1.209 95 V CA -1.303 60.961 62.300 -0.060 0.000 1.023 95 V CB 2.257 34.041 31.823 -0.066 0.000 1.059 95 V HN 0.871 nan 8.190 nan 0.000 0.435 96 R N 1.787 122.232 120.500 -0.092 0.000 2.338 96 R HA 0.879 5.219 4.340 -0.001 0.000 0.317 96 R C -0.551 175.677 176.300 -0.120 0.000 0.968 96 R CA 0.266 56.307 56.100 -0.098 0.000 0.849 96 R CB 1.388 31.653 30.300 -0.058 0.000 1.128 96 R HN 1.498 nan 8.270 nan 0.000 0.448 97 A N 3.979 126.703 122.820 -0.160 0.000 2.594 97 A HA 0.360 4.680 4.320 -0.001 0.000 0.295 97 A C -1.048 176.455 177.584 -0.135 0.000 1.071 97 A CA -1.042 50.914 52.037 -0.134 0.000 0.685 97 A CB 1.273 20.163 19.000 -0.183 0.000 1.285 97 A HN 0.815 nan 8.150 nan 0.000 0.405 98 N N -0.165 118.495 118.700 -0.067 0.000 2.226 98 N HA 0.161 4.901 4.740 -0.001 0.000 0.232 98 N C -0.420 174.967 175.510 -0.204 0.000 1.255 98 N CA 1.099 54.106 53.050 -0.071 0.000 0.855 98 N CB 0.128 38.619 38.487 0.007 0.000 1.095 98 N HN 0.579 nan 8.380 nan 0.000 0.444 99 I N -0.892 119.564 120.570 -0.191 0.000 3.066 99 I HA 0.417 4.587 4.170 -0.001 0.000 0.307 99 I C -1.026 175.013 176.117 -0.130 0.000 1.366 99 I CA -0.963 60.134 61.300 -0.338 0.000 0.972 99 I CB 2.149 39.907 38.000 -0.404 0.000 1.307 99 I HN 0.442 nan 8.210 nan 0.000 0.470 100 A N 2.969 125.693 122.820 -0.159 0.000 2.605 100 A HA 0.785 5.105 4.320 -0.001 0.000 0.293 100 A C -0.207 177.267 177.584 -0.183 0.000 1.216 100 A CA -0.503 51.448 52.037 -0.143 0.000 0.742 100 A CB 0.924 19.798 19.000 -0.210 0.000 1.170 100 A HN 0.826 nan 8.150 nan 0.000 0.443 101 A N 3.304 126.096 122.820 -0.047 0.000 2.513 101 A HA 0.390 4.709 4.320 -0.001 0.000 0.274 101 A C 0.300 177.821 177.584 -0.106 0.000 1.115 101 A CA 0.201 52.228 52.037 -0.017 0.000 0.792 101 A CB -0.761 18.243 19.000 0.007 0.000 1.053 101 A HN 0.770 nan 8.150 nan 0.000 0.515 102 I N 3.886 124.368 120.570 -0.146 0.000 2.576 102 I HA -0.005 4.165 4.170 -0.001 0.000 0.288 102 I C 0.996 177.109 176.117 -0.006 0.000 1.126 102 I CA 0.168 61.372 61.300 -0.160 0.000 1.362 102 I CB 0.364 38.319 38.000 -0.074 0.000 1.419 102 I HN 0.734 nan 8.210 nan 0.000 0.533 103 T N 3.749 118.298 114.554 -0.007 0.000 3.015 103 T HA 0.148 4.498 4.350 -0.001 0.000 0.250 103 T C 0.393 175.097 174.700 0.006 0.000 1.057 103 T CA 0.228 62.321 62.100 -0.012 0.000 1.066 103 T CB 0.115 68.972 68.868 -0.018 0.000 0.959 103 T HN 0.522 nan 8.240 nan 0.000 0.488 104 E N 1.586 121.820 120.200 0.056 0.000 2.263 104 E HA 0.498 4.848 4.350 -0.001 0.000 0.268 104 E C -1.119 175.552 176.600 0.119 0.000 0.884 104 E CA -0.571 55.858 56.400 0.049 0.000 0.766 104 E CB 2.004 31.728 29.700 0.040 0.000 1.196 104 E HN 0.244 nan 8.360 nan 0.000 0.416 105 S N 1.565 117.314 115.700 0.082 0.000 2.566 105 S HA 0.665 5.135 4.470 -0.001 0.000 0.298 105 S C -0.932 173.739 174.600 0.119 0.000 1.083 105 S CA -0.943 57.360 58.200 0.173 0.000 0.978 105 S CB 2.078 65.488 63.200 0.350 0.000 1.073 105 S HN 0.499 nan 8.310 nan 0.000 0.491 106 D N 0.520 121.029 120.400 0.181 0.000 2.323 106 D HA 0.313 4.953 4.640 -0.001 0.000 0.242 106 D C -0.715 175.711 176.300 0.210 0.000 1.347 106 D CA -0.441 53.645 54.000 0.144 0.000 0.988 106 D CB 0.108 40.955 40.800 0.078 0.000 1.314 106 D HN 0.707 nan 8.370 nan 0.000 0.564 107 K N 1.814 122.356 120.400 0.237 0.000 3.160 107 K HA -0.255 4.065 4.320 -0.001 0.000 0.280 107 K C 0.011 176.809 176.600 0.330 0.000 1.154 107 K CA 0.788 57.227 56.287 0.254 0.000 0.822 107 K CB -1.595 31.017 32.500 0.187 0.000 1.239 107 K HN 0.469 nan 8.250 nan 0.000 0.489 108 F N 0.225 120.298 119.950 0.204 0.000 2.390 108 F HA 0.283 4.809 4.527 -0.001 0.000 0.281 108 F C 0.611 176.522 175.800 0.186 0.000 1.016 108 F CA 0.037 58.143 58.000 0.177 0.000 1.286 108 F CB 0.390 39.442 39.000 0.085 0.000 1.134 108 F HN -0.054 nan 8.300 nan 0.000 0.597 109 F N 2.448 122.585 119.950 0.312 0.000 2.456 109 F HA 0.299 4.825 4.527 -0.000 0.000 0.358 109 F C 0.049 175.895 175.800 0.077 0.000 1.095 109 F CA -0.338 57.651 58.000 -0.020 0.000 1.216 109 F CB 0.402 39.486 39.000 0.141 0.000 1.125 109 F HN -0.237 nan 8.300 nan 0.000 0.549 110 I N 2.843 123.331 120.570 -0.137 0.000 2.460 110 I HA 0.147 4.317 4.170 -0.001 0.000 0.298 110 I C 0.161 175.838 176.117 -0.732 0.000 0.989 110 I CA -0.736 60.392 61.300 -0.286 0.000 1.173 110 I CB 1.418 39.285 38.000 -0.221 0.000 1.338 110 I HN 0.600 nan 8.210 nan 0.000 0.456 111 N N 3.751 121.681 118.700 -1.284 0.000 2.454 111 N HA 0.014 4.754 4.740 -0.001 0.000 0.260 111 N C 0.997 176.152 175.510 -0.591 0.000 1.218 111 N CA 0.741 52.982 53.050 -1.348 0.000 0.904 111 N CB 0.476 38.259 38.487 -1.173 0.000 1.065 111 N HN 0.981 nan 8.380 nan 0.000 0.462 112 G N 1.925 110.480 108.800 -0.407 0.000 2.321 112 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.287 112 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.287 112 G C 0.777 175.554 174.900 -0.204 0.000 1.018 112 G CA 0.765 45.743 45.100 -0.203 0.000 0.855 112 G HN 0.613 nan 8.290 nan 0.000 0.507 113 S N -0.170 115.330 115.700 -0.334 0.000 2.414 113 S HA -0.036 4.434 4.470 -0.001 0.000 0.227 113 S C 1.825 176.267 174.600 -0.263 0.000 1.022 113 S CA 1.448 59.436 58.200 -0.353 0.000 0.958 113 S CB -0.260 62.440 63.200 -0.833 0.000 0.797 113 S HN 1.495 nan 8.310 nan 0.000 0.493 114 N N -0.474 118.040 118.700 -0.310 0.000 2.984 114 N HA -0.116 4.624 4.740 -0.001 0.000 0.227 114 N C -0.420 174.819 175.510 -0.451 0.000 0.903 114 N CA 1.616 54.503 53.050 -0.271 0.000 0.995 114 N CB -1.695 36.711 38.487 -0.136 0.000 1.065 114 N HN 0.745 nan 8.380 nan 0.000 0.585 115 W N -0.108 120.920 121.300 -0.454 0.000 2.719 115 W HA 0.741 5.401 4.660 -0.001 0.000 0.352 115 W C -0.345 176.111 176.519 -0.104 0.000 1.085 115 W CA -0.537 56.570 57.345 -0.397 0.000 1.187 115 W CB 0.563 29.803 29.460 -0.366 0.000 1.417 115 W HN -0.026 nan 8.180 nan 0.000 0.557 116 E N 1.319 121.724 120.200 0.342 0.000 2.921 116 E HA 0.397 4.747 4.350 -0.001 0.000 0.203 116 E C 0.184 177.161 176.600 0.629 0.000 0.975 116 E CA -0.189 56.359 56.400 0.247 0.000 1.225 116 E CB 1.185 30.885 29.700 0.000 0.000 1.048 116 E HN 0.685 nan 8.360 nan 0.000 0.477 117 G N 0.249 109.584 108.800 0.891 0.000 2.623 117 G HA2 0.633 4.592 3.960 -0.001 0.000 0.290 117 G HA3 0.633 4.592 3.960 -0.001 0.000 0.290 117 G C -1.794 173.396 174.900 0.482 0.000 1.437 117 G CA -0.730 44.800 45.100 0.717 0.000 0.798 117 G HN 0.094 nan 8.290 nan 0.000 0.488 118 I N 0.008 120.819 120.570 0.401 0.000 2.619 118 I HA 0.643 4.813 4.170 -0.001 0.000 0.292 118 I C -1.585 174.580 176.117 0.081 0.000 1.100 118 I CA -1.236 60.143 61.300 0.131 0.000 1.043 118 I CB 2.038 40.156 38.000 0.197 0.000 1.239 118 I HN 0.488 nan 8.210 nan 0.000 0.420 119 L N 8.189 129.325 121.223 -0.144 0.000 2.283 119 L HA 0.624 4.963 4.340 -0.001 0.000 0.281 119 L C 0.159 176.911 176.870 -0.196 0.000 1.033 119 L CA -0.057 54.590 54.840 -0.321 0.000 0.848 119 L CB 0.799 42.567 42.059 -0.485 0.000 1.226 119 L HN 0.650 nan 8.230 nan 0.000 0.429 120 G N 5.369 114.144 108.800 -0.042 0.000 2.335 120 G HA2 0.304 4.264 3.960 -0.001 0.000 0.268 120 G HA3 0.304 4.264 3.960 -0.001 0.000 0.268 120 G C 0.498 175.348 174.900 -0.083 0.000 1.228 120 G CA -0.341 44.756 45.100 -0.004 0.000 0.968 120 G HN 0.768 nan 8.290 nan 0.000 0.459 121 L N 2.002 123.136 121.223 -0.148 0.000 2.640 121 L HA 0.263 4.602 4.340 -0.001 0.000 0.230 121 L C 1.730 178.590 176.870 -0.017 0.000 1.123 121 L CA -0.178 54.512 54.840 -0.249 0.000 0.900 121 L CB 0.097 41.805 42.059 -0.584 0.000 1.146 121 L HN 0.562 nan 8.230 nan 0.000 0.484 122 A N -0.613 122.228 122.820 0.035 0.000 2.354 122 A HA 0.365 4.685 4.320 -0.001 0.000 0.269 122 A C -0.469 177.085 177.584 -0.049 0.000 1.109 122 A CA -0.372 51.637 52.037 -0.046 0.000 0.800 122 A CB 0.008 18.945 19.000 -0.104 0.000 1.045 122 A HN 0.110 nan 8.150 nan 0.000 0.489 123 Y N 0.752 120.882 120.300 -0.283 0.000 2.850 123 Y HA -0.034 4.515 4.550 -0.000 0.000 0.352 123 Y C 1.928 177.792 175.900 -0.059 0.000 1.275 123 Y CA 1.165 59.193 58.100 -0.120 0.000 1.463 123 Y CB -0.030 38.364 38.460 -0.110 0.000 1.337 123 Y HN 0.834 nan 8.280 nan 0.000 0.671 124 A N 0.722 123.643 122.820 0.168 0.000 1.851 124 A HA -0.263 4.056 4.320 -0.001 0.000 0.216 124 A C 1.881 179.516 177.584 0.085 0.000 1.195 124 A CA 1.801 53.903 52.037 0.107 0.000 0.622 124 A CB -0.979 18.087 19.000 0.110 0.000 0.831 124 A HN 0.893 nan 8.150 nan 0.000 0.444 125 E N -0.404 119.864 120.200 0.114 0.000 2.483 125 E HA -0.179 4.170 4.350 -0.001 0.000 0.207 125 E C 0.368 177.014 176.600 0.077 0.000 1.117 125 E CA 1.155 57.616 56.400 0.102 0.000 0.915 125 E CB -0.475 29.314 29.700 0.149 0.000 0.862 125 E HN 0.806 nan 8.360 nan 0.000 0.600 126 I N -4.528 116.051 120.570 0.015 0.000 3.297 126 I HA 0.388 4.558 4.170 -0.001 0.000 0.321 126 I C -0.050 176.031 176.117 -0.060 0.000 1.503 126 I CA -0.814 60.459 61.300 -0.045 0.000 0.929 126 I CB 0.413 38.297 38.000 -0.193 0.000 1.531 126 I HN -0.136 nan 8.210 nan 0.000 0.599 127 A N 1.711 124.521 122.820 -0.017 0.000 2.316 127 A HA 0.826 5.146 4.320 -0.001 0.000 0.284 127 A C 0.080 177.644 177.584 -0.034 0.000 1.115 127 A CA -0.422 51.614 52.037 -0.002 0.000 0.812 127 A CB 0.711 19.736 19.000 0.042 0.000 1.064 127 A HN 0.328 nan 8.150 nan 0.000 0.489 128 R N 1.319 121.784 120.500 -0.060 0.000 2.536 128 R HA 0.383 4.723 4.340 -0.001 0.000 0.279 128 R C -2.307 173.965 176.300 -0.048 0.000 1.001 128 R CA -2.360 53.666 56.100 -0.123 0.000 1.027 128 R CB 0.075 30.201 30.300 -0.290 0.000 1.096 128 R HN 0.388 nan 8.270 nan 0.000 0.502 129 P HA -0.038 nan 4.420 nan 0.000 0.229 129 P C -0.349 176.911 177.300 -0.067 0.000 1.160 129 P CA 1.081 64.120 63.100 -0.102 0.000 0.777 129 P CB 0.382 32.049 31.700 -0.055 0.000 0.814 130 D N -1.816 118.565 120.400 -0.032 0.000 2.643 130 D HA 0.010 4.649 4.640 -0.001 0.000 0.283 130 D C -0.411 175.890 176.300 0.002 0.000 1.242 130 D CA -0.549 53.442 54.000 -0.015 0.000 0.863 130 D CB 0.393 41.190 40.800 -0.006 0.000 1.382 130 D HN -0.177 nan 8.370 nan 0.000 0.444 131 D N -0.580 119.826 120.400 0.010 0.000 2.392 131 D HA -0.062 4.578 4.640 -0.001 0.000 0.228 131 D C 1.084 177.403 176.300 0.031 0.000 1.003 131 D CA 0.546 54.561 54.000 0.025 0.000 0.917 131 D CB 0.161 40.979 40.800 0.030 0.000 0.890 131 D HN 0.165 nan 8.370 nan 0.000 0.532 132 S N -0.095 115.621 115.700 0.025 0.000 2.355 132 S HA -0.071 4.399 4.470 -0.001 0.000 0.222 132 S C 0.859 175.480 174.600 0.034 0.000 1.031 132 S CA -0.133 58.083 58.200 0.027 0.000 0.993 132 S CB -0.420 62.792 63.200 0.019 0.000 0.859 132 S HN 0.353 nan 8.310 nan 0.000 0.453 133 L N 3.910 125.156 121.223 0.039 0.000 2.891 133 L HA -0.035 4.305 4.340 -0.001 0.000 0.290 133 L C 0.447 177.358 176.870 0.067 0.000 1.093 133 L CA 0.290 55.162 54.840 0.052 0.000 1.108 133 L CB -0.811 41.287 42.059 0.065 0.000 1.488 133 L HN 0.196 nan 8.230 nan 0.000 0.447 134 E N 6.759 126.995 120.200 0.060 0.000 2.383 134 E HA 0.080 4.430 4.350 -0.001 0.000 0.257 134 E C -2.137 174.528 176.600 0.109 0.000 1.079 134 E CA -1.504 54.939 56.400 0.072 0.000 0.934 134 E CB 0.463 30.196 29.700 0.054 0.000 0.978 134 E HN 0.433 nan 8.360 nan 0.000 0.462 135 P HA -0.067 nan 4.420 nan 0.000 0.269 135 P C 0.228 177.693 177.300 0.275 0.000 1.215 135 P CA -0.054 63.163 63.100 0.196 0.000 0.780 135 P CB 0.390 32.177 31.700 0.144 0.000 0.898 136 F N 2.143 122.188 119.950 0.159 0.000 2.088 136 F HA -0.399 4.128 4.527 -0.001 0.000 0.296 136 F C 1.998 177.827 175.800 0.048 0.000 1.161 136 F CA 1.267 59.352 58.000 0.141 0.000 1.236 136 F CB -0.610 38.440 39.000 0.084 0.000 0.936 136 F HN 0.199 nan 8.300 nan 0.000 0.528 137 F N 1.697 121.768 119.950 0.201 0.000 2.176 137 F HA -0.326 4.201 4.527 -0.000 0.000 0.301 137 F C 2.257 178.090 175.800 0.054 0.000 1.071 137 F CA 2.191 60.179 58.000 -0.020 0.000 1.289 137 F CB -0.653 38.191 39.000 -0.260 0.000 1.028 137 F HN 0.157 nan 8.300 nan 0.000 0.494 138 D N -0.779 119.718 120.400 0.161 0.000 2.097 138 D HA -0.137 4.503 4.640 -0.001 0.000 0.195 138 D C 2.411 178.728 176.300 0.027 0.000 0.989 138 D CA 1.635 55.682 54.000 0.078 0.000 0.827 138 D CB -0.332 40.517 40.800 0.082 0.000 0.966 138 D HN 0.267 nan 8.370 nan 0.000 0.456 139 S N 1.343 117.082 115.700 0.065 0.000 2.344 139 S HA -0.170 4.300 4.470 -0.001 0.000 0.217 139 S C 1.992 176.584 174.600 -0.013 0.000 1.033 139 S CA 0.522 58.738 58.200 0.026 0.000 1.017 139 S CB -0.649 62.562 63.200 0.018 0.000 0.941 139 S HN 0.163 nan 8.310 nan 0.000 0.430 140 L N 2.020 123.257 121.223 0.023 0.000 2.171 140 L HA -0.150 4.189 4.340 -0.001 0.000 0.216 140 L C 1.940 178.699 176.870 -0.185 0.000 1.084 140 L CA 1.631 56.445 54.840 -0.043 0.000 0.771 140 L CB -0.653 41.404 42.059 -0.003 0.000 0.890 140 L HN 0.215 nan 8.230 nan 0.000 0.437 141 V N -1.447 118.318 119.914 -0.248 0.000 2.825 141 V HA -0.104 4.016 4.120 -0.001 0.000 0.246 141 V C 2.460 178.505 176.094 -0.081 0.000 1.068 141 V CA 1.456 63.643 62.300 -0.189 0.000 1.088 141 V CB -0.416 31.303 31.823 -0.172 0.000 0.733 141 V HN 0.423 nan 8.190 nan 0.000 0.468 142 K N 0.079 120.446 120.400 -0.056 0.000 2.137 142 K HA -0.044 4.275 4.320 -0.001 0.000 0.202 142 K C 1.911 178.500 176.600 -0.018 0.000 1.052 142 K CA 0.866 57.136 56.287 -0.029 0.000 0.961 142 K CB 0.084 32.576 32.500 -0.014 0.000 0.741 142 K HN 0.425 nan 8.250 nan 0.000 0.452 143 Q N 0.416 120.207 119.800 -0.016 0.000 2.373 143 Q HA -0.004 4.336 4.340 -0.001 0.000 0.206 143 Q C -0.044 175.970 176.000 0.024 0.000 0.942 143 Q CA 0.463 56.267 55.803 0.000 0.000 0.953 143 Q CB 0.699 29.432 28.738 -0.008 0.000 1.022 143 Q HN 0.378 nan 8.270 nan 0.000 0.502 144 T N -5.366 109.207 114.554 0.032 0.000 2.627 144 T HA 0.192 4.542 4.350 -0.001 0.000 0.294 144 T C -0.142 174.641 174.700 0.138 0.000 1.230 144 T CA -0.681 61.477 62.100 0.098 0.000 1.084 144 T CB 0.608 69.517 68.868 0.068 0.000 1.693 144 T HN -0.003 nan 8.240 nan 0.000 0.465 145 H N -1.015 118.056 119.070 0.002 0.000 2.652 145 H HA 0.564 5.120 4.556 -0.000 0.000 0.274 145 H C 0.287 175.626 175.328 0.018 0.000 1.021 145 H CA -0.068 55.987 56.048 0.013 0.000 1.187 145 H CB 0.263 30.038 29.762 0.023 0.000 1.505 145 H HN 0.375 nan 8.280 nan 0.000 0.530 146 V N 3.724 123.696 119.914 0.098 0.000 2.493 146 V HA 0.034 4.154 4.120 -0.001 0.000 0.292 146 V C -1.909 174.205 176.094 0.034 0.000 1.016 146 V CA -1.183 61.152 62.300 0.058 0.000 1.097 146 V CB 0.463 32.287 31.823 0.002 0.000 0.947 146 V HN 0.195 nan 8.190 nan 0.000 0.479 147 P HA 0.066 nan 4.420 nan 0.000 0.268 147 P C -0.201 177.182 177.300 0.138 0.000 1.204 147 P CA -0.246 62.902 63.100 0.080 0.000 0.768 147 P CB 0.271 32.020 31.700 0.083 0.000 0.842 148 N N 3.638 122.430 118.700 0.153 0.000 2.434 148 N HA 0.260 5.000 4.740 -0.001 0.000 0.273 148 N C -0.887 174.789 175.510 0.276 0.000 1.210 148 N CA 0.373 53.605 53.050 0.304 0.000 0.992 148 N CB -0.868 37.752 38.487 0.221 0.000 1.355 148 N HN 0.366 nan 8.380 nan 0.000 0.495 149 L N 3.022 124.451 121.223 0.343 0.000 3.077 149 L HA 0.382 4.721 4.340 -0.001 0.000 0.254 149 L C -2.078 174.884 176.870 0.153 0.000 0.959 149 L CA -0.861 54.059 54.840 0.132 0.000 1.030 149 L CB 0.587 42.670 42.059 0.040 0.000 1.679 149 L HN 0.303 nan 8.230 nan 0.000 0.468 150 F N 2.362 122.207 119.950 -0.176 0.000 2.585 150 F HA 0.774 5.300 4.527 -0.001 0.000 0.319 150 F C -0.411 175.273 175.800 -0.192 0.000 1.165 150 F CA -0.422 57.444 58.000 -0.223 0.000 0.949 150 F CB 1.122 39.880 39.000 -0.403 0.000 1.218 150 F HN 0.465 nan 8.300 nan 0.000 0.453 151 S N 4.358 119.913 115.700 -0.242 0.000 2.693 151 S HA 0.900 5.370 4.470 -0.001 0.000 0.276 151 S C -0.928 173.561 174.600 -0.184 0.000 1.192 151 S CA -0.681 57.287 58.200 -0.386 0.000 0.994 151 S CB 1.795 64.671 63.200 -0.540 0.000 1.012 151 S HN 0.844 nan 8.310 nan 0.000 0.550 152 L N 0.470 121.550 121.223 -0.239 0.000 2.472 152 L HA 0.541 4.880 4.340 -0.001 0.000 0.260 152 L C -0.867 176.039 176.870 0.059 0.000 0.963 152 L CA -0.346 54.477 54.840 -0.027 0.000 0.829 152 L CB 2.377 44.435 42.059 -0.001 0.000 1.348 152 L HN 0.788 nan 8.230 nan 0.000 0.408 153 Q N 3.844 123.736 119.800 0.153 0.000 2.350 153 Q HA 0.545 4.885 4.340 -0.001 0.000 0.255 153 Q C -2.051 173.988 176.000 0.065 0.000 0.951 153 Q CA -0.518 55.405 55.803 0.201 0.000 0.751 153 Q CB 1.837 30.752 28.738 0.295 0.000 1.296 153 Q HN 0.567 nan 8.270 nan 0.000 0.453 154 L N 2.662 123.870 121.223 -0.025 0.000 2.325 154 L HA 0.719 5.059 4.340 -0.001 0.000 0.278 154 L C -0.732 176.179 176.870 0.068 0.000 1.023 154 L CA -0.807 53.972 54.840 -0.101 0.000 0.811 154 L CB 1.736 43.424 42.059 -0.619 0.000 1.249 154 L HN 0.624 nan 8.230 nan 0.000 0.431 155 c N 1.186 119.915 118.600 0.214 0.000 2.609 155 c HA 0.851 5.421 4.570 -0.001 0.000 0.313 155 c C 0.645 174.841 174.090 0.178 0.000 1.175 155 c CA -0.876 55.541 56.329 0.148 0.000 1.434 155 c CB 0.841 43.405 42.510 0.091 0.000 2.005 155 c HN 0.959 nan 8.230 nan 0.000 0.471 170 V N 1.028 120.844 119.914 -0.164 0.000 3.653 170 V HA 0.959 5.078 4.120 -0.001 0.000 0.282 170 V C 0.744 176.703 176.094 -0.226 0.000 0.993 170 V CA 0.481 62.661 62.300 -0.199 0.000 0.986 170 V CB 0.409 32.038 31.823 -0.323 0.000 1.249 170 V HN 1.171 nan 8.190 nan 0.000 0.423 171 G N -2.412 106.286 108.800 -0.170 0.000 2.623 171 G HA2 0.790 4.750 3.960 -0.001 0.000 0.290 171 G HA3 0.790 4.750 3.960 -0.001 0.000 0.290 171 G C -0.640 174.326 174.900 0.109 0.000 1.437 171 G CA -0.127 44.918 45.100 -0.092 0.000 0.798 171 G HN 1.702 nan 8.290 nan 0.000 0.488 172 G N -1.392 107.471 108.800 0.106 0.000 2.430 172 G HA2 0.654 4.614 3.960 -0.001 0.000 0.300 172 G HA3 0.654 4.614 3.960 -0.001 0.000 0.300 172 G C -1.383 173.570 174.900 0.088 0.000 1.330 172 G CA 0.112 45.312 45.100 0.167 0.000 0.813 172 G HN 1.337 nan 8.290 nan 0.000 0.487 173 S N -0.237 115.516 115.700 0.088 0.000 2.619 173 S HA 0.589 5.059 4.470 -0.001 0.000 0.280 173 S C -0.573 174.080 174.600 0.089 0.000 1.150 173 S CA -0.507 57.740 58.200 0.079 0.000 0.978 173 S CB 1.622 64.875 63.200 0.089 0.000 1.041 173 S HN 0.832 nan 8.310 nan 0.000 0.485 174 M N 4.952 124.590 119.600 0.063 0.000 2.044 174 M HA 0.482 4.962 4.480 -0.001 0.000 0.333 174 M C -1.664 174.673 176.300 0.062 0.000 1.004 174 M CA -0.694 54.639 55.300 0.055 0.000 0.954 174 M CB 0.139 32.739 32.600 0.001 0.000 1.468 174 M HN 0.436 nan 8.290 nan 0.000 0.414 175 I N 6.574 127.184 120.570 0.066 0.000 2.352 175 I HA 0.285 4.454 4.170 -0.001 0.000 0.290 175 I C -0.120 175.980 176.117 -0.027 0.000 1.036 175 I CA -0.410 60.887 61.300 -0.005 0.000 1.336 175 I CB 0.535 38.508 38.000 -0.046 0.000 1.407 175 I HN 0.731 nan 8.210 nan 0.000 0.497 176 I N 5.218 125.777 120.570 -0.017 0.000 2.312 176 I HA 0.380 4.550 4.170 -0.001 0.000 0.290 176 I C 0.976 177.096 176.117 0.005 0.000 1.008 176 I CA -0.216 61.123 61.300 0.064 0.000 1.226 176 I CB 1.302 39.362 38.000 0.100 0.000 1.371 176 I HN 0.849 nan 8.210 nan 0.000 0.468 177 G N 4.024 112.855 108.800 0.052 0.000 2.171 177 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.238 177 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.238 177 G C 0.130 174.944 174.900 -0.142 0.000 1.039 177 G CA -0.170 44.942 45.100 0.020 0.000 0.759 177 G HN 1.213 nan 8.290 nan 0.000 0.501 178 G N -1.356 107.254 108.800 -0.317 0.000 2.349 178 G HA2 0.591 4.551 3.960 -0.001 0.000 0.294 178 G HA3 0.591 4.551 3.960 -0.001 0.000 0.294 178 G C -1.438 173.227 174.900 -0.391 0.000 1.380 178 G CA -0.445 44.370 45.100 -0.475 0.000 0.811 178 G HN 0.861 nan 8.290 nan 0.000 0.519 179 I N 1.416 121.929 120.570 -0.095 0.000 2.468 179 I HA 0.245 4.415 4.170 -0.001 0.000 0.284 179 I C -0.825 175.539 176.117 0.412 0.000 1.038 179 I CA -0.664 60.727 61.300 0.152 0.000 1.083 179 I CB 1.998 40.089 38.000 0.150 0.000 1.223 179 I HN 0.490 nan 8.210 nan 0.000 0.443 180 D N 4.941 125.596 120.400 0.424 0.000 2.383 180 D HA -0.043 4.597 4.640 -0.001 0.000 0.252 180 D C 0.873 177.368 176.300 0.326 0.000 1.166 180 D CA 0.288 54.537 54.000 0.415 0.000 0.879 180 D CB 0.974 41.934 40.800 0.266 0.000 1.164 180 D HN 0.554 nan 8.370 nan 0.000 0.462 181 H N 2.086 121.301 119.070 0.241 0.000 2.423 181 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 181 H C 1.996 177.359 175.328 0.059 0.000 1.075 181 H CA 1.909 58.095 56.048 0.230 0.000 1.342 181 H CB 0.325 30.166 29.762 0.133 0.000 1.395 181 H HN 0.384 nan 8.280 nan 0.000 0.530 182 S N -0.555 115.169 115.700 0.039 0.000 2.607 182 S HA 0.004 4.474 4.470 -0.001 0.000 0.224 182 S C 1.580 176.098 174.600 -0.138 0.000 0.969 182 S CA 0.226 58.380 58.200 -0.076 0.000 0.927 182 S CB -0.335 62.854 63.200 -0.019 0.000 0.772 182 S HN 0.412 nan 8.310 nan 0.000 0.533 183 L N 0.624 121.723 121.223 -0.206 0.000 2.591 183 L HA 0.332 4.672 4.340 -0.001 0.000 0.228 183 L C 0.263 176.947 176.870 -0.310 0.000 1.133 183 L CA -0.293 54.294 54.840 -0.422 0.000 0.880 183 L CB -0.480 40.991 42.059 -0.980 0.000 1.033 183 L HN 0.584 nan 8.230 nan 0.000 0.450 184 Y N -2.211 117.872 120.300 -0.362 0.000 2.638 184 Y HA 0.633 5.183 4.550 -0.001 0.000 0.335 184 Y C -0.638 175.180 175.900 -0.137 0.000 1.155 184 Y CA -2.012 55.994 58.100 -0.158 0.000 1.046 184 Y CB 0.855 39.311 38.460 -0.007 0.000 1.303 184 Y HN -0.073 nan 8.280 nan 0.000 0.460 185 T N -0.021 114.447 114.554 -0.143 0.000 2.848 185 T HA 0.762 5.112 4.350 -0.001 0.000 0.285 185 T C 0.213 174.837 174.700 -0.127 0.000 0.995 185 T CA -0.129 61.833 62.100 -0.231 0.000 0.970 185 T CB 0.834 69.644 68.868 -0.096 0.000 0.976 185 T HN 2.398 nan 8.240 nan 0.000 0.441 186 G N 2.541 111.229 108.800 -0.187 0.000 2.660 186 G HA2 0.084 4.043 3.960 -0.001 0.000 0.215 186 G HA3 0.084 4.043 3.960 -0.001 0.000 0.215 186 G C -0.120 174.811 174.900 0.052 0.000 1.345 186 G CA -0.426 44.652 45.100 -0.037 0.000 0.877 186 G HN 1.973 nan 8.290 nan 0.000 0.549 187 S N -0.870 114.905 115.700 0.126 0.000 2.632 187 S HA 0.729 5.198 4.470 -0.001 0.000 0.271 187 S C 0.299 174.972 174.600 0.122 0.000 1.260 187 S CA -0.601 57.674 58.200 0.126 0.000 1.010 187 S CB 1.541 64.734 63.200 -0.011 0.000 0.965 187 S HN 0.925 nan 8.310 nan 0.000 0.534 188 L N 1.329 122.526 121.223 -0.043 0.000 2.334 188 L HA 0.516 4.855 4.340 -0.001 0.000 0.277 188 L C -0.731 175.777 176.870 -0.604 0.000 1.075 188 L CA -0.548 54.111 54.840 -0.302 0.000 0.804 188 L CB 0.659 42.458 42.059 -0.432 0.000 1.174 188 L HN 0.724 nan 8.230 nan 0.000 0.438 189 W N 1.542 122.389 121.300 -0.755 0.000 2.706 189 W HA 0.550 5.210 4.660 -0.000 0.000 0.346 189 W C -0.900 175.091 176.519 -0.880 0.000 1.071 189 W CA -0.239 56.581 57.345 -0.875 0.000 1.206 189 W CB 1.310 29.794 29.460 -1.628 0.000 1.413 189 W HN 0.153 nan 8.180 nan 0.000 0.542 190 Y N 0.737 121.011 120.300 -0.042 0.000 2.462 190 Y HA 0.516 5.065 4.550 -0.001 0.000 0.346 190 Y C 0.375 176.515 175.900 0.401 0.000 0.976 190 Y CA -0.966 57.226 58.100 0.153 0.000 1.044 190 Y CB 2.426 40.889 38.460 0.005 0.000 1.230 190 Y HN 0.189 nan 8.280 nan 0.000 0.455 191 T N 3.746 118.632 114.554 0.553 0.000 2.918 191 T HA 0.625 4.974 4.350 -0.001 0.000 0.286 191 T C -2.890 171.965 174.700 0.259 0.000 1.026 191 T CA -2.680 59.647 62.100 0.377 0.000 1.031 191 T CB 1.454 70.480 68.868 0.263 0.000 1.046 191 T HN 0.258 nan 8.240 nan 0.000 0.479 192 P HA 0.464 nan 4.420 nan 0.000 0.278 192 P C -0.718 176.661 177.300 0.132 0.000 1.258 192 P CA -0.572 62.612 63.100 0.140 0.000 0.811 192 P CB 0.589 32.355 31.700 0.111 0.000 1.063 193 I N 1.587 122.230 120.570 0.121 0.000 2.396 193 I HA 0.284 4.454 4.170 -0.001 0.000 0.292 193 I C 1.822 177.998 176.117 0.099 0.000 0.999 193 I CA -0.365 61.009 61.300 0.123 0.000 1.310 193 I CB 1.110 39.183 38.000 0.121 0.000 1.404 193 I HN 0.406 nan 8.210 nan 0.000 0.496 194 R N 4.439 125.009 120.500 0.117 0.000 2.104 194 R HA 0.110 4.450 4.340 -0.001 0.000 0.208 194 R C 0.890 177.243 176.300 0.088 0.000 1.168 194 R CA 0.711 56.879 56.100 0.112 0.000 0.950 194 R CB 0.190 30.581 30.300 0.153 0.000 0.778 194 R HN 0.503 nan 8.270 nan 0.000 0.482 195 R N 1.593 122.177 120.500 0.140 0.000 2.295 195 R HA 0.089 4.429 4.340 -0.001 0.000 0.324 195 R C -1.086 175.299 176.300 0.142 0.000 0.968 195 R CA -0.150 56.001 56.100 0.085 0.000 0.837 195 R CB 1.282 31.554 30.300 -0.047 0.000 1.133 195 R HN 0.394 nan 8.270 nan 0.000 0.450 196 E N 5.901 126.044 120.200 -0.096 0.000 1.855 196 E HA -0.085 4.265 4.350 -0.001 0.000 0.259 196 E C 0.165 176.633 176.600 -0.219 0.000 1.229 196 E CA 0.205 56.295 56.400 -0.517 0.000 1.042 196 E CB 0.040 29.448 29.700 -0.487 0.000 1.079 196 E HN 0.626 nan 8.360 nan 0.000 0.434 197 W N 2.067 123.132 121.300 -0.392 0.000 5.070 197 W HA 0.160 4.820 4.660 -0.000 0.000 0.176 197 W C -0.317 176.084 176.519 -0.198 0.000 1.077 197 W CA -0.035 57.199 57.345 -0.185 0.000 1.880 197 W CB 0.066 29.484 29.460 -0.070 0.000 0.615 197 W HN 0.128 nan 8.180 nan 0.000 1.044 198 Y N -0.256 119.528 120.300 -0.861 0.000 2.805 198 Y HA 0.446 4.996 4.550 -0.001 0.000 0.321 198 Y C -0.469 175.068 175.900 -0.606 0.000 1.203 198 Y CA -1.450 56.133 58.100 -0.861 0.000 1.165 198 Y CB 0.798 38.443 38.460 -1.360 0.000 1.371 198 Y HN -0.200 nan 8.280 nan 0.000 0.564 199 Y N 0.800 121.145 120.300 0.074 0.000 2.813 199 Y HA 0.207 4.757 4.550 -0.001 0.000 0.378 199 Y C -0.111 175.814 175.900 0.042 0.000 1.023 199 Y CA -0.535 57.635 58.100 0.115 0.000 1.567 199 Y CB 0.232 38.857 38.460 0.274 0.000 1.492 199 Y HN 0.359 nan 8.280 nan 0.000 0.533 200 E N 1.512 121.762 120.200 0.083 0.000 2.289 200 E HA 0.405 4.755 4.350 -0.001 0.000 0.278 200 E C -0.579 176.106 176.600 0.142 0.000 1.032 200 E CA -0.538 55.917 56.400 0.092 0.000 0.854 200 E CB 0.839 30.634 29.700 0.159 0.000 1.046 200 E HN 0.246 nan 8.360 nan 0.000 0.409 201 V N 1.781 121.763 119.914 0.112 0.000 3.204 201 V HA 0.595 4.715 4.120 -0.001 0.000 0.316 201 V C -0.082 176.062 176.094 0.083 0.000 1.160 201 V CA -1.133 61.227 62.300 0.101 0.000 1.044 201 V CB 1.363 33.236 31.823 0.084 0.000 1.136 201 V HN 0.642 nan 8.190 nan 0.000 0.455 202 I N 1.514 122.122 120.570 0.063 0.000 2.420 202 I HA 0.459 4.628 4.170 -0.001 0.000 0.282 202 I C -0.559 175.573 176.117 0.024 0.000 1.019 202 I CA -0.225 61.113 61.300 0.062 0.000 1.130 202 I CB 1.315 39.358 38.000 0.072 0.000 1.262 202 I HN 0.431 nan 8.210 nan 0.000 0.454 203 I N 6.435 127.026 120.570 0.036 0.000 2.441 203 I HA 0.085 4.254 4.170 -0.001 0.000 0.287 203 I C 1.178 177.348 176.117 0.089 0.000 1.049 203 I CA -0.268 61.038 61.300 0.010 0.000 1.381 203 I CB 1.519 39.515 38.000 -0.007 0.000 1.409 203 I HN 0.497 nan 8.210 nan 0.000 0.523 204 V N 3.051 122.997 119.914 0.053 0.000 3.483 204 V HA 0.443 4.562 4.120 -0.001 0.000 0.301 204 V C 0.364 176.495 176.094 0.062 0.000 1.389 204 V CA -0.101 62.245 62.300 0.077 0.000 1.101 204 V CB -0.482 31.367 31.823 0.044 0.000 0.971 204 V HN 0.948 nan 8.190 nan 0.000 0.434 205 R N -0.650 119.870 120.500 0.034 0.000 3.033 205 R HA 0.591 4.931 4.340 -0.001 0.000 0.284 205 R C -2.586 173.537 176.300 -0.294 0.000 0.997 205 R CA -0.267 55.779 56.100 -0.090 0.000 0.851 205 R CB 1.902 31.941 30.300 -0.436 0.000 1.297 205 R HN 0.032 nan 8.270 nan 0.000 0.518 206 V N 1.389 121.087 119.914 -0.361 0.000 3.012 206 V HA 0.552 4.672 4.120 -0.001 0.000 0.307 206 V C -0.987 174.990 176.094 -0.194 0.000 1.166 206 V CA -0.810 61.266 62.300 -0.372 0.000 0.974 206 V CB 2.249 33.645 31.823 -0.712 0.000 1.040 206 V HN 0.805 nan 8.190 nan 0.000 0.428 207 E N 2.768 122.903 120.200 -0.107 0.000 2.393 207 E HA 0.678 5.028 4.350 -0.001 0.000 0.273 207 E C -1.574 175.005 176.600 -0.036 0.000 0.918 207 E CA -0.805 55.559 56.400 -0.060 0.000 0.773 207 E CB 3.227 32.915 29.700 -0.020 0.000 1.275 207 E HN 0.520 nan 8.360 nan 0.000 0.451 208 I N 2.698 123.257 120.570 -0.018 0.000 2.517 208 I HA 0.210 4.379 4.170 -0.001 0.000 0.280 208 I C -0.553 175.581 176.117 0.028 0.000 1.061 208 I CA -0.522 60.782 61.300 0.005 0.000 1.091 208 I CB 1.199 39.194 38.000 -0.009 0.000 1.205 208 I HN 0.565 nan 8.210 nan 0.000 0.459 209 N N 4.613 123.345 118.700 0.054 0.000 2.754 209 N HA -0.188 4.551 4.740 -0.001 0.000 0.248 209 N C 0.921 176.451 175.510 0.034 0.000 1.093 209 N CA 1.468 54.554 53.050 0.061 0.000 0.699 209 N CB -0.703 37.826 38.487 0.071 0.000 1.016 209 N HN 1.124 nan 8.380 nan 0.000 0.552 210 G N -1.009 107.805 108.800 0.023 0.000 2.304 210 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.252 210 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.252 210 G C -0.015 174.875 174.900 -0.016 0.000 1.014 210 G CA 0.593 45.696 45.100 0.006 0.000 0.619 210 G HN 0.682 nan 8.290 nan 0.000 0.525 211 Q N 1.428 121.220 119.800 -0.013 0.000 2.344 211 Q HA 0.390 4.730 4.340 -0.001 0.000 0.253 211 Q C -0.042 175.935 176.000 -0.038 0.000 1.050 211 Q CA -0.463 55.325 55.803 -0.025 0.000 0.912 211 Q CB 0.331 29.059 28.738 -0.016 0.000 1.258 211 Q HN 0.324 nan 8.270 nan 0.000 0.443 212 D N 3.407 123.773 120.400 -0.056 0.000 2.571 212 D HA -0.155 4.485 4.640 -0.001 0.000 0.231 212 D C 0.590 176.872 176.300 -0.029 0.000 1.133 212 D CA 0.206 54.166 54.000 -0.067 0.000 0.862 212 D CB 0.876 41.627 40.800 -0.083 0.000 1.179 212 D HN 0.595 nan 8.370 nan 0.000 0.474 213 L N 3.759 124.980 121.223 -0.004 0.000 2.240 213 L HA 0.035 4.375 4.340 -0.001 0.000 0.211 213 L C 0.828 177.738 176.870 0.066 0.000 1.106 213 L CA 0.993 55.860 54.840 0.044 0.000 0.793 213 L CB -0.838 41.275 42.059 0.089 0.000 0.927 213 L HN 0.793 nan 8.230 nan 0.000 0.446 214 K N 0.492 120.931 120.400 0.064 0.000 6.012 214 K HA -0.220 4.100 4.320 -0.001 0.000 0.567 214 K C -1.036 175.563 176.600 -0.002 0.000 1.451 214 K CA 0.744 57.043 56.287 0.019 0.000 1.465 214 K CB -0.680 31.813 32.500 -0.012 0.000 1.828 214 K HN 0.337 nan 8.250 nan 0.000 0.335 215 M N 2.095 121.659 119.600 -0.059 0.000 2.732 215 M HA 0.108 4.588 4.480 -0.001 0.000 0.272 215 M C -1.193 174.945 176.300 -0.270 0.000 1.203 215 M CA -1.053 54.140 55.300 -0.179 0.000 0.841 215 M CB 1.436 33.879 32.600 -0.262 0.000 1.685 215 M HN 0.454 nan 8.290 nan 0.000 0.492 216 D N 1.101 121.352 120.400 -0.249 0.000 2.417 216 D HA 0.128 4.767 4.640 -0.001 0.000 0.250 216 D C 1.234 177.307 176.300 -0.378 0.000 1.166 216 D CA -0.173 53.697 54.000 -0.216 0.000 0.881 216 D CB 1.084 41.798 40.800 -0.144 0.000 1.164 216 D HN 0.736 nan 8.370 nan 0.000 0.467 217 c N 4.139 122.564 118.600 -0.292 0.000 2.391 217 c HA -0.194 4.376 4.570 -0.001 0.000 0.276 217 c C 2.201 176.157 174.090 -0.224 0.000 1.217 217 c CA 0.632 56.785 56.329 -0.293 0.000 1.766 217 c CB -0.889 41.626 42.510 0.007 0.000 2.046 217 c HN 0.703 nan 8.230 nan 0.000 0.475 218 K N 0.999 121.340 120.400 -0.099 0.000 2.077 218 K HA -0.212 4.107 4.320 -0.001 0.000 0.213 218 K C 2.057 178.656 176.600 -0.002 0.000 1.051 218 K CA 2.141 58.438 56.287 0.016 0.000 0.929 218 K CB -0.434 32.101 32.500 0.058 0.000 0.715 218 K HN 0.555 nan 8.250 nan 0.000 0.451 219 E N 0.209 120.320 120.200 -0.147 0.000 2.284 219 E HA -0.212 4.138 4.350 -0.001 0.000 0.200 219 E C 1.742 178.327 176.600 -0.025 0.000 1.008 219 E CA 1.419 57.736 56.400 -0.139 0.000 0.829 219 E CB -0.196 29.344 29.700 -0.266 0.000 0.744 219 E HN 0.592 nan 8.360 nan 0.000 0.491 220 Y N -0.184 120.143 120.300 0.045 0.000 2.475 220 Y HA 0.043 4.593 4.550 -0.000 0.000 0.289 220 Y C 1.399 177.319 175.900 0.033 0.000 1.121 220 Y CA 0.053 58.171 58.100 0.030 0.000 1.257 220 Y CB 0.350 38.813 38.460 0.005 0.000 1.026 220 Y HN -0.027 nan 8.280 nan 0.000 0.555 221 N N -0.460 118.350 118.700 0.183 0.000 2.401 221 N HA -0.028 4.711 4.740 -0.001 0.000 0.264 221 N C -0.921 174.617 175.510 0.047 0.000 1.238 221 N CA -0.160 52.959 53.050 0.116 0.000 0.889 221 N CB 0.056 38.626 38.487 0.139 0.000 1.196 221 N HN 0.194 nan 8.380 nan 0.000 0.511 222 Y N 3.035 123.257 120.300 -0.129 0.000 2.697 222 Y HA 0.038 4.588 4.550 -0.000 0.000 0.349 222 Y C 1.025 176.613 175.900 -0.520 0.000 1.120 222 Y CA 0.322 58.194 58.100 -0.381 0.000 1.468 222 Y CB -0.295 38.027 38.460 -0.230 0.000 1.182 222 Y HN 0.216 nan 8.280 nan 0.000 0.525 223 D N 2.536 122.133 120.400 -1.339 0.000 3.825 223 D HA -0.204 4.436 4.640 -0.001 0.000 0.207 223 D C -0.842 175.284 176.300 -0.290 0.000 0.898 223 D CA 1.745 55.182 54.000 -0.938 0.000 2.224 223 D CB -0.951 39.394 40.800 -0.759 0.000 1.182 223 D HN 0.676 nan 8.370 nan 0.000 0.500 224 K N -0.564 119.716 120.400 -0.199 0.000 2.615 224 K HA 0.728 5.047 4.320 -0.001 0.000 0.291 224 K C -1.578 174.981 176.600 -0.069 0.000 1.017 224 K CA -0.796 55.467 56.287 -0.039 0.000 0.882 224 K CB 1.814 34.317 32.500 0.004 0.000 1.522 224 K HN 0.057 nan 8.250 nan 0.000 0.412 225 S N 0.881 116.560 115.700 -0.035 0.000 2.776 225 S HA 0.508 4.978 4.470 -0.001 0.000 0.284 225 S C -0.742 173.829 174.600 -0.047 0.000 1.160 225 S CA -0.824 57.355 58.200 -0.034 0.000 1.051 225 S CB 0.235 63.444 63.200 0.016 0.000 1.037 225 S HN 0.571 nan 8.310 nan 0.000 0.485 226 I N -0.244 120.271 120.570 -0.093 0.000 3.170 226 I HA 0.802 4.971 4.170 -0.001 0.000 0.312 226 I C -0.931 175.207 176.117 0.036 0.000 1.085 226 I CA -1.372 59.891 61.300 -0.061 0.000 0.999 226 I CB 1.746 39.602 38.000 -0.239 0.000 1.233 226 I HN 0.182 nan 8.210 nan 0.000 0.467 227 V N 1.854 121.853 119.914 0.141 0.000 2.311 227 V HA 0.317 4.437 4.120 -0.001 0.000 0.275 227 V C -1.038 175.180 176.094 0.208 0.000 1.022 227 V CA 0.027 62.434 62.300 0.178 0.000 0.830 227 V CB 0.389 32.326 31.823 0.189 0.000 1.012 227 V HN 0.775 nan 8.190 nan 0.000 0.452 228 D N 2.812 123.286 120.400 0.124 0.000 2.440 228 D HA 0.263 4.903 4.640 -0.001 0.000 0.252 228 D C 1.281 177.608 176.300 0.045 0.000 1.180 228 D CA 0.000 54.060 54.000 0.099 0.000 0.894 228 D CB 1.661 42.501 40.800 0.067 0.000 1.111 228 D HN 0.475 nan 8.370 nan 0.000 0.544 229 S N 1.655 117.364 115.700 0.016 0.000 2.500 229 S HA -0.053 4.417 4.470 -0.001 0.000 0.239 229 S C 1.790 176.357 174.600 -0.055 0.000 0.989 229 S CA 0.565 58.733 58.200 -0.054 0.000 0.951 229 S CB 0.042 63.176 63.200 -0.109 0.000 0.759 229 S HN 0.453 nan 8.310 nan 0.000 0.523 230 G N 0.047 108.823 108.800 -0.039 0.000 3.042 230 G HA2 0.312 4.272 3.960 -0.001 0.000 0.212 230 G HA3 0.312 4.272 3.960 -0.001 0.000 0.212 230 G C 0.046 174.933 174.900 -0.021 0.000 1.166 230 G CA -0.099 44.966 45.100 -0.059 0.000 0.767 230 G HN 0.474 nan 8.290 nan 0.000 0.546 231 T N 0.263 114.819 114.554 0.004 0.000 2.807 231 T HA 0.369 4.719 4.350 -0.001 0.000 0.279 231 T C 1.322 176.039 174.700 0.030 0.000 0.993 231 T CA -0.376 61.734 62.100 0.017 0.000 0.970 231 T CB 2.010 70.886 68.868 0.014 0.000 0.950 231 T HN -0.016 nan 8.240 nan 0.000 0.441 232 T N 3.603 118.180 114.554 0.039 0.000 2.588 232 T HA -0.062 4.288 4.350 -0.001 0.000 0.261 232 T C 1.112 175.833 174.700 0.034 0.000 1.069 232 T CA 1.186 63.317 62.100 0.052 0.000 1.172 232 T CB -0.195 68.703 68.868 0.050 0.000 0.863 232 T HN 0.476 nan 8.240 nan 0.000 0.408 233 N N 1.022 119.728 118.700 0.010 0.000 2.364 233 N HA 0.310 5.050 4.740 -0.001 0.000 0.264 233 N C -0.679 174.824 175.510 -0.010 0.000 1.263 233 N CA -0.607 52.433 53.050 -0.016 0.000 0.959 233 N CB 0.161 38.615 38.487 -0.055 0.000 1.204 233 N HN 0.108 nan 8.380 nan 0.000 0.550 234 L N 1.257 122.464 121.223 -0.026 0.000 2.264 234 L HA 0.361 4.701 4.340 -0.001 0.000 0.287 234 L C -0.555 176.311 176.870 -0.006 0.000 1.039 234 L CA -0.329 54.506 54.840 -0.009 0.000 0.829 234 L CB -0.140 41.913 42.059 -0.010 0.000 1.211 234 L HN 0.406 nan 8.230 nan 0.000 0.427 235 R N 5.826 126.327 120.500 0.001 0.000 2.368 235 R HA 0.663 5.003 4.340 -0.001 0.000 0.302 235 R C -1.136 175.184 176.300 0.034 0.000 1.002 235 R CA -0.712 55.396 56.100 0.012 0.000 0.929 235 R CB 1.742 32.033 30.300 -0.015 0.000 1.073 235 R HN 0.585 nan 8.270 nan 0.000 0.464 236 L N 3.521 124.794 121.223 0.084 0.000 2.401 236 L HA 0.402 4.742 4.340 -0.001 0.000 0.266 236 L C -2.375 174.571 176.870 0.127 0.000 0.991 236 L CA -2.564 52.345 54.840 0.114 0.000 0.818 236 L CB 2.420 44.575 42.059 0.161 0.000 1.321 236 L HN 0.282 nan 8.230 nan 0.000 0.413 237 P HA -0.045 nan 4.420 nan 0.000 0.256 237 P C 0.497 177.895 177.300 0.163 0.000 1.189 237 P CA 0.249 63.434 63.100 0.140 0.000 0.808 237 P CB 0.417 32.233 31.700 0.193 0.000 0.793 238 K N 4.730 125.208 120.400 0.129 0.000 2.200 238 K HA -0.400 3.919 4.320 -0.001 0.000 0.206 238 K C 1.720 178.428 176.600 0.181 0.000 0.782 238 K CA 2.831 59.195 56.287 0.128 0.000 1.047 238 K CB -0.647 31.904 32.500 0.084 0.000 0.989 238 K HN 0.280 nan 8.250 nan 0.000 0.595 239 K N 0.045 120.519 120.400 0.125 0.000 2.077 239 K HA -0.213 4.107 4.320 -0.001 0.000 0.213 239 K C 2.059 178.734 176.600 0.125 0.000 1.051 239 K CA 2.374 58.718 56.287 0.095 0.000 0.929 239 K CB -0.129 32.391 32.500 0.032 0.000 0.715 239 K HN 0.238 nan 8.250 nan 0.000 0.451 240 V N 0.791 120.798 119.914 0.156 0.000 2.307 240 V HA -0.221 3.898 4.120 -0.001 0.000 0.245 240 V C 1.975 178.172 176.094 0.170 0.000 1.045 240 V CA 1.900 64.305 62.300 0.175 0.000 1.024 240 V CB -0.682 31.276 31.823 0.225 0.000 0.651 240 V HN 0.343 nan 8.190 nan 0.000 0.449 241 F N 1.692 121.685 119.950 0.071 0.000 2.015 241 F HA -0.270 4.256 4.527 -0.001 0.000 0.297 241 F C 2.574 178.420 175.800 0.077 0.000 1.141 241 F CA 2.434 60.479 58.000 0.075 0.000 1.192 241 F CB -0.541 38.503 39.000 0.073 0.000 0.957 241 F HN 0.200 nan 8.300 nan 0.000 0.491 242 E N 0.762 121.154 120.200 0.321 0.000 2.082 242 E HA -0.390 3.960 4.350 -0.001 0.000 0.215 242 E C 2.347 178.936 176.600 -0.018 0.000 1.048 242 E CA 1.666 58.160 56.400 0.156 0.000 0.869 242 E CB -1.165 28.639 29.700 0.174 0.000 0.773 242 E HN 0.573 nan 8.360 nan 0.000 0.466 243 A N 1.675 124.503 122.820 0.013 0.000 1.903 243 A HA -0.208 4.112 4.320 -0.001 0.000 0.219 243 A C 2.488 180.033 177.584 -0.065 0.000 1.191 243 A CA 2.625 54.654 52.037 -0.013 0.000 0.638 243 A CB -0.809 18.209 19.000 0.030 0.000 0.823 243 A HN 0.357 nan 8.150 nan 0.000 0.451 244 A N -0.374 122.390 122.820 -0.094 0.000 1.930 244 A HA 0.024 4.344 4.320 -0.001 0.000 0.217 244 A C 2.162 179.631 177.584 -0.190 0.000 1.175 244 A CA 1.917 53.877 52.037 -0.129 0.000 0.627 244 A CB -1.069 17.852 19.000 -0.131 0.000 0.815 244 A HN 0.953 nan 8.150 nan 0.000 0.443 245 V N -1.688 118.037 119.914 -0.315 0.000 2.913 245 V HA -0.137 3.983 4.120 -0.001 0.000 0.260 245 V C 2.164 178.057 176.094 -0.334 0.000 1.098 245 V CA 1.913 64.000 62.300 -0.354 0.000 1.121 245 V CB -0.770 30.781 31.823 -0.453 0.000 0.714 245 V HN 0.419 nan 8.190 nan 0.000 0.487 246 K N 0.850 121.115 120.400 -0.225 0.000 1.995 246 K HA -0.090 4.229 4.320 -0.001 0.000 0.207 246 K C 2.581 179.083 176.600 -0.164 0.000 1.041 246 K CA 1.577 57.749 56.287 -0.193 0.000 0.942 246 K CB -0.494 31.936 32.500 -0.117 0.000 0.731 246 K HN 0.437 nan 8.250 nan 0.000 0.439 247 S N 1.131 116.765 115.700 -0.111 0.000 2.372 247 S HA -0.162 4.308 4.470 -0.001 0.000 0.227 247 S C 2.103 176.674 174.600 -0.049 0.000 1.044 247 S CA 1.603 59.763 58.200 -0.067 0.000 1.050 247 S CB -0.286 62.885 63.200 -0.048 0.000 0.901 247 S HN 0.313 nan 8.310 nan 0.000 0.447 248 I N 0.681 121.216 120.570 -0.058 0.000 2.315 248 I HA -0.142 4.027 4.170 -0.001 0.000 0.248 248 I C 2.626 178.757 176.117 0.023 0.000 1.117 248 I CA 1.219 62.543 61.300 0.041 0.000 1.404 248 I CB -0.304 37.740 38.000 0.073 0.000 1.071 248 I HN 0.296 nan 8.210 nan 0.000 0.419 249 K N 0.976 121.225 120.400 -0.251 0.000 2.211 249 K HA -0.124 4.195 4.320 -0.001 0.000 0.203 249 K C 2.128 178.642 176.600 -0.142 0.000 1.050 249 K CA 1.205 57.247 56.287 -0.408 0.000 0.945 249 K CB 0.034 32.118 32.500 -0.694 0.000 0.732 249 K HN 0.305 nan 8.250 nan 0.000 0.451 250 A N 0.858 123.617 122.820 -0.101 0.000 1.874 250 A HA 0.026 4.346 4.320 -0.001 0.000 0.214 250 A C 2.282 179.859 177.584 -0.012 0.000 1.189 250 A CA 1.341 53.344 52.037 -0.056 0.000 0.615 250 A CB -0.694 18.272 19.000 -0.056 0.000 0.830 250 A HN 0.356 nan 8.150 nan 0.000 0.443 251 A N 0.495 123.326 122.820 0.018 0.000 1.986 251 A HA -0.143 4.176 4.320 -0.001 0.000 0.220 251 A C 2.358 179.967 177.584 0.042 0.000 1.171 251 A CA 2.485 54.549 52.037 0.045 0.000 0.640 251 A CB -0.829 18.225 19.000 0.090 0.000 0.811 251 A HN 0.991 nan 8.150 nan 0.000 0.451 252 S N -0.186 115.557 115.700 0.073 0.000 2.524 252 S HA -0.029 4.441 4.470 -0.001 0.000 0.216 252 S C 1.667 176.276 174.600 0.014 0.000 0.987 252 S CA 0.871 59.094 58.200 0.039 0.000 0.909 252 S CB -0.605 62.722 63.200 0.212 0.000 0.781 252 S HN 0.915 nan 8.310 nan 0.000 0.521 253 S N 1.898 117.599 115.700 0.003 0.000 2.462 253 S HA -0.247 4.223 4.470 -0.001 0.000 0.251 253 S C 1.692 176.253 174.600 -0.064 0.000 1.018 253 S CA 1.721 59.900 58.200 -0.035 0.000 0.988 253 S CB -1.732 61.443 63.200 -0.042 0.000 0.766 253 S HN 0.693 nan 8.310 nan 0.000 0.504 254 T N 0.453 114.966 114.554 -0.067 0.000 3.098 254 T HA 0.055 4.405 4.350 -0.001 0.000 0.266 254 T C 0.220 174.854 174.700 -0.110 0.000 1.145 254 T CA 0.548 62.602 62.100 -0.077 0.000 1.092 254 T CB -0.344 68.483 68.868 -0.069 0.000 0.908 254 T HN 0.669 nan 8.240 nan 0.000 0.526 255 E N 0.630 120.735 120.200 -0.160 0.000 2.311 255 E HA 0.349 4.699 4.350 -0.001 0.000 0.281 255 E C -1.323 174.965 176.600 -0.520 0.000 0.905 255 E CA -0.960 55.249 56.400 -0.318 0.000 0.778 255 E CB 1.425 30.957 29.700 -0.280 0.000 1.240 255 E HN 0.020 nan 8.360 nan 0.000 0.410 256 K N 2.324 122.387 120.400 -0.562 0.000 2.203 256 K HA 0.598 4.917 4.320 -0.001 0.000 0.251 256 K C -0.806 175.450 176.600 -0.574 0.000 0.944 256 K CA -0.535 55.509 56.287 -0.404 0.000 0.829 256 K CB 1.018 33.439 32.500 -0.132 0.000 1.125 256 K HN 0.305 nan 8.250 nan 0.000 0.430 257 F N 1.322 121.469 119.950 0.328 0.000 2.618 257 F HA 0.471 4.998 4.527 -0.000 0.000 0.332 257 F C -1.678 174.347 175.800 0.375 0.000 1.061 257 F CA -2.142 56.012 58.000 0.256 0.000 0.974 257 F CB 0.521 39.585 39.000 0.106 0.000 1.310 257 F HN 0.350 nan 8.300 nan 0.000 0.491 258 P HA -0.009 nan 4.420 nan 0.000 0.270 258 P C 0.017 177.620 177.300 0.505 0.000 1.223 258 P CA 0.026 63.334 63.100 0.348 0.000 0.785 258 P CB 0.958 32.793 31.700 0.225 0.000 0.923 259 D N 0.825 121.450 120.400 0.375 0.000 2.310 259 D HA -0.072 4.567 4.640 -0.001 0.000 0.212 259 D C 1.997 178.524 176.300 0.380 0.000 0.965 259 D CA 1.226 55.465 54.000 0.398 0.000 0.879 259 D CB -0.352 40.586 40.800 0.230 0.000 0.921 259 D HN 0.578 nan 8.370 nan 0.000 0.510 260 G N 0.379 109.357 108.800 0.296 0.000 2.434 260 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.214 260 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.214 260 G C 1.466 176.500 174.900 0.224 0.000 1.202 260 G CA 0.545 45.780 45.100 0.225 0.000 0.788 260 G HN 0.298 nan 8.290 nan 0.000 0.539 261 F N 0.988 120.965 119.950 0.046 0.000 2.106 261 F HA -0.235 4.292 4.527 -0.001 0.000 0.299 261 F C 2.123 177.845 175.800 -0.129 0.000 1.082 261 F CA 1.768 59.680 58.000 -0.146 0.000 1.244 261 F CB -0.510 38.246 39.000 -0.407 0.000 0.997 261 F HN 0.279 nan 8.300 nan 0.000 0.486 262 W N 0.128 121.348 121.300 -0.134 0.000 2.699 262 W HA 0.079 4.738 4.660 -0.000 0.000 0.249 262 W C 1.919 178.600 176.519 0.270 0.000 1.280 262 W CA 0.500 57.757 57.345 -0.146 0.000 1.345 262 W CB -0.433 28.994 29.460 -0.054 0.000 1.128 262 W HN 0.061 nan 8.180 nan 0.000 0.642 263 L N -1.000 120.423 121.223 0.333 0.000 2.357 263 L HA 0.390 4.729 4.340 -0.001 0.000 0.211 263 L C 1.954 178.908 176.870 0.141 0.000 1.075 263 L CA 0.936 55.931 54.840 0.258 0.000 0.830 263 L CB -0.392 41.773 42.059 0.178 0.000 0.996 263 L HN 0.154 nan 8.230 nan 0.000 0.467 264 G N -0.315 108.547 108.800 0.102 0.000 2.205 264 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.180 264 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.180 264 G C 0.671 175.609 174.900 0.063 0.000 1.004 264 G CA 0.179 45.311 45.100 0.054 0.000 0.670 264 G HN 0.311 nan 8.290 nan 0.000 0.496 265 E N 0.154 120.404 120.200 0.083 0.000 2.008 265 E HA 0.026 4.376 4.350 -0.001 0.000 0.191 265 E C 1.370 178.021 176.600 0.085 0.000 0.986 265 E CA 0.936 57.384 56.400 0.080 0.000 0.807 265 E CB 0.013 29.767 29.700 0.089 0.000 0.766 265 E HN 0.675 nan 8.360 nan 0.000 0.450 266 Q N 0.327 120.195 119.800 0.113 0.000 2.195 266 Q HA 0.471 4.811 4.340 -0.001 0.000 0.250 266 Q C -0.799 175.291 176.000 0.149 0.000 0.988 266 Q CA -0.845 55.023 55.803 0.110 0.000 0.911 266 Q CB 1.439 30.242 28.738 0.109 0.000 1.258 266 Q HN 0.050 nan 8.270 nan 0.000 0.475 267 L N -2.408 118.873 121.223 0.097 0.000 2.341 267 L HA 0.780 5.120 4.340 -0.001 0.000 0.267 267 L C -0.947 175.884 176.870 -0.065 0.000 1.009 267 L CA -0.959 53.938 54.840 0.095 0.000 0.819 267 L CB 1.241 43.333 42.059 0.055 0.000 1.323 267 L HN 0.291 nan 8.230 nan 0.000 0.425 268 V N 0.521 120.299 119.914 -0.226 0.000 2.547 268 V HA 0.661 4.781 4.120 -0.001 0.000 0.299 268 V C -0.007 175.835 176.094 -0.420 0.000 1.040 268 V CA -0.230 61.749 62.300 -0.535 0.000 0.913 268 V CB 1.368 32.484 31.823 -1.179 0.000 0.992 268 V HN 1.069 nan 8.190 nan 0.000 0.449 269 c N 2.833 121.154 118.600 -0.464 0.000 2.668 269 c HA 0.782 5.351 4.570 -0.001 0.000 0.355 269 c C -0.791 173.060 174.090 -0.397 0.000 1.277 269 c CA -0.709 55.476 56.329 -0.241 0.000 1.787 269 c CB 1.947 44.385 42.510 -0.119 0.000 2.233 269 c HN 0.888 nan 8.230 nan 0.000 0.495 270 W N -0.345 120.980 121.300 0.043 0.000 3.066 270 W HA 0.328 4.988 4.660 -0.001 0.000 0.330 270 W C -0.712 175.819 176.519 0.020 0.000 1.253 270 W CA -0.387 56.971 57.345 0.022 0.000 1.187 270 W CB 0.948 30.408 29.460 0.000 0.000 1.434 270 W HN 0.604 nan 8.180 nan 0.000 0.572 271 Q N 0.912 120.872 119.800 0.266 0.000 2.614 271 Q HA 0.356 4.696 4.340 -0.001 0.000 0.244 271 Q C 0.371 176.457 176.000 0.143 0.000 1.097 271 Q CA 0.412 56.304 55.803 0.147 0.000 0.986 271 Q CB 0.304 29.105 28.738 0.106 0.000 1.308 271 Q HN 0.343 nan 8.270 nan 0.000 0.546 272 A N 0.964 123.841 122.820 0.095 0.000 2.522 272 A HA 0.431 4.750 4.320 -0.001 0.000 0.256 272 A C 0.962 178.591 177.584 0.076 0.000 1.086 272 A CA 0.432 52.520 52.037 0.085 0.000 0.763 272 A CB -1.000 18.034 19.000 0.057 0.000 1.024 272 A HN 1.100 nan 8.150 nan 0.000 0.502 273 G N 2.298 111.152 108.800 0.090 0.000 2.305 273 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.287 273 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.287 273 G C 0.631 175.544 174.900 0.022 0.000 1.036 273 G CA 1.357 46.500 45.100 0.072 0.000 0.887 273 G HN 2.226 nan 8.290 nan 0.000 0.505 274 T N -3.537 111.003 114.554 -0.025 0.000 3.170 274 T HA 0.343 4.692 4.350 -0.001 0.000 0.288 274 T C 0.856 175.344 174.700 -0.353 0.000 0.992 274 T CA 0.819 62.857 62.100 -0.103 0.000 0.909 274 T CB 0.334 69.185 68.868 -0.027 0.000 1.133 274 T HN 0.368 nan 8.240 nan 0.000 0.530 275 T N 6.416 120.678 114.554 -0.486 0.000 2.734 275 T HA 0.143 4.493 4.350 -0.001 0.000 0.269 275 T C -2.136 171.840 174.700 -1.206 0.000 0.964 275 T CA -0.565 60.848 62.100 -1.145 0.000 1.226 275 T CB 0.465 68.588 68.868 -1.242 0.000 0.910 275 T HN 0.318 nan 8.240 nan 0.000 0.534 276 P HA -0.027 nan 4.420 nan 0.000 0.235 276 P C 0.383 177.477 177.300 -0.343 0.000 1.670 276 P CA -0.070 62.680 63.100 -0.583 0.000 1.017 276 P CB -0.298 31.099 31.700 -0.504 0.000 1.945 277 W N 2.482 123.701 121.300 -0.134 0.000 2.302 277 W HA -0.310 4.349 4.660 -0.000 0.000 0.320 277 W C 2.413 179.000 176.519 0.113 0.000 1.241 277 W CA 1.670 59.020 57.345 0.007 0.000 1.264 277 W CB -1.524 27.910 29.460 -0.043 0.000 1.154 277 W HN 0.276 nan 8.180 nan 0.000 0.483 278 N N 1.800 120.667 118.700 0.279 0.000 2.184 278 N HA -0.259 4.481 4.740 -0.001 0.000 0.190 278 N C 1.394 176.968 175.510 0.107 0.000 1.011 278 N CA 2.606 55.764 53.050 0.179 0.000 0.867 278 N CB -1.086 37.471 38.487 0.116 0.000 0.993 278 N HN 0.451 nan 8.380 nan 0.000 0.433 279 I N -4.211 116.362 120.570 0.005 0.000 2.830 279 I HA 0.145 4.314 4.170 -0.001 0.000 0.263 279 I C -0.302 175.757 176.117 -0.098 0.000 1.230 279 I CA 0.062 61.298 61.300 -0.107 0.000 1.480 279 I CB -0.406 37.441 38.000 -0.256 0.000 1.095 279 I HN -0.146 nan 8.210 nan 0.000 0.455 280 F N 3.594 123.652 119.950 0.181 0.000 2.375 280 F HA 0.513 5.039 4.527 -0.000 0.000 0.333 280 F C -1.936 174.022 175.800 0.264 0.000 1.104 280 F CA -2.704 55.460 58.000 0.274 0.000 1.149 280 F CB 0.274 39.468 39.000 0.323 0.000 1.190 280 F HN -0.128 nan 8.300 nan 0.000 0.533 281 P HA 0.268 nan 4.420 nan 0.000 0.278 281 P C -1.000 176.521 177.300 0.368 0.000 1.258 281 P CA -0.352 62.937 63.100 0.314 0.000 0.811 281 P CB 1.778 33.608 31.700 0.217 0.000 1.063 282 V N -0.718 119.347 119.914 0.252 0.000 2.644 282 V HA 0.504 4.623 4.120 -0.001 0.000 0.295 282 V C -0.056 176.137 176.094 0.165 0.000 1.053 282 V CA -0.692 61.752 62.300 0.240 0.000 0.987 282 V CB 0.538 32.457 31.823 0.160 0.000 1.006 282 V HN 0.207 nan 8.190 nan 0.000 0.472 283 I N 3.176 123.835 120.570 0.148 0.000 2.412 283 I HA 0.596 4.766 4.170 -0.001 0.000 0.296 283 I C 0.469 176.607 176.117 0.036 0.000 0.987 283 I CA 0.422 61.753 61.300 0.052 0.000 1.180 283 I CB 1.748 39.749 38.000 0.001 0.000 1.340 283 I HN 0.773 nan 8.210 nan 0.000 0.455 284 S N 5.920 121.621 115.700 0.000 0.000 2.513 284 S HA 0.759 5.229 4.470 -0.001 0.000 0.299 284 S C -0.724 173.843 174.600 -0.055 0.000 1.087 284 S CA -0.624 57.562 58.200 -0.023 0.000 1.012 284 S CB 1.354 64.561 63.200 0.012 0.000 1.044 284 S HN 0.368 nan 8.310 nan 0.000 0.485 285 L N 3.200 124.341 121.223 -0.135 0.000 2.404 285 L HA 0.480 4.819 4.340 -0.001 0.000 0.272 285 L C -1.585 175.132 176.870 -0.255 0.000 0.980 285 L CA -0.699 54.037 54.840 -0.173 0.000 0.836 285 L CB 1.172 43.085 42.059 -0.244 0.000 1.238 285 L HN 0.621 nan 8.230 nan 0.000 0.408 286 Y N 4.127 124.219 120.300 -0.346 0.000 2.316 286 Y HA 0.495 5.045 4.550 -0.000 0.000 0.331 286 Y C 0.084 175.732 175.900 -0.419 0.000 1.083 286 Y CA -0.419 57.459 58.100 -0.370 0.000 1.206 286 Y CB 1.008 39.317 38.460 -0.251 0.000 1.195 286 Y HN 0.303 nan 8.280 nan 0.000 0.497 287 L N 4.202 125.095 121.223 -0.550 0.000 2.346 287 L HA 0.475 4.815 4.340 -0.001 0.000 0.274 287 L C 0.060 176.762 176.870 -0.280 0.000 1.007 287 L CA -1.124 53.426 54.840 -0.483 0.000 0.818 287 L CB 1.795 43.382 42.059 -0.788 0.000 1.284 287 L HN 0.609 nan 8.230 nan 0.000 0.424 288 M N 1.678 121.228 119.600 -0.084 0.000 2.240 288 M HA 0.067 4.547 4.480 -0.001 0.000 0.346 288 M C 0.625 176.983 176.300 0.096 0.000 1.236 288 M CA 0.555 55.872 55.300 0.029 0.000 0.986 288 M CB 0.502 33.136 32.600 0.058 0.000 1.786 288 M HN 0.780 nan 8.290 nan 0.000 0.457 289 G N 3.501 112.402 108.800 0.169 0.000 2.557 289 G HA2 0.213 4.172 3.960 -0.001 0.000 0.292 289 G HA3 0.213 4.172 3.960 -0.001 0.000 0.292 289 G C 0.092 175.133 174.900 0.236 0.000 1.237 289 G CA -0.437 44.840 45.100 0.295 0.000 0.978 289 G HN 0.903 nan 8.290 nan 0.000 0.498 290 E N -1.356 118.994 120.200 0.251 0.000 2.086 290 E HA -0.013 4.336 4.350 -0.001 0.000 0.190 290 E C 0.827 177.501 176.600 0.125 0.000 0.975 290 E CA 0.283 56.783 56.400 0.166 0.000 0.813 290 E CB 0.092 29.875 29.700 0.139 0.000 0.768 290 E HN 0.175 nan 8.360 nan 0.000 0.457 291 V N 2.439 122.435 119.914 0.138 0.000 2.715 291 V HA 0.003 4.123 4.120 -0.001 0.000 0.299 291 V C 0.591 176.748 176.094 0.104 0.000 1.054 291 V CA -0.099 62.265 62.300 0.106 0.000 1.077 291 V CB 1.200 33.090 31.823 0.112 0.000 0.972 291 V HN 0.109 nan 8.190 nan 0.000 0.484 292 T N 4.828 119.429 114.554 0.079 0.000 2.933 292 T HA -0.006 4.343 4.350 -0.001 0.000 0.306 292 T C 0.875 175.622 174.700 0.079 0.000 1.045 292 T CA 0.263 62.406 62.100 0.071 0.000 1.143 292 T CB -0.351 68.549 68.868 0.054 0.000 1.003 292 T HN 0.873 nan 8.240 nan 0.000 0.540 293 N N 2.250 120.997 118.700 0.077 0.000 2.705 293 N HA -0.176 4.564 4.740 -0.001 0.000 0.255 293 N C -0.278 175.294 175.510 0.104 0.000 1.008 293 N CA 0.840 53.938 53.050 0.080 0.000 0.742 293 N CB -0.603 37.922 38.487 0.064 0.000 0.906 293 N HN 0.763 nan 8.380 nan 0.000 0.541 294 Q N -0.421 119.457 119.800 0.129 0.000 2.416 294 Q HA 0.621 4.961 4.340 -0.001 0.000 0.281 294 Q C -0.912 175.205 176.000 0.196 0.000 1.067 294 Q CA -0.614 55.290 55.803 0.168 0.000 0.809 294 Q CB 1.873 30.720 28.738 0.182 0.000 1.418 294 Q HN 0.348 nan 8.270 nan 0.000 0.411 295 S N 0.808 116.650 115.700 0.237 0.000 2.794 295 S HA 0.904 5.373 4.470 -0.001 0.000 0.299 295 S C -1.273 173.471 174.600 0.240 0.000 1.179 295 S CA -0.677 57.656 58.200 0.222 0.000 0.838 295 S CB 1.528 64.874 63.200 0.244 0.000 1.206 295 S HN 0.676 nan 8.310 nan 0.000 0.523 296 F N -0.794 119.151 119.950 -0.010 0.000 2.665 296 F HA 0.832 5.359 4.527 -0.000 0.000 0.308 296 F C -1.105 174.434 175.800 -0.435 0.000 1.112 296 F CA -1.060 56.756 58.000 -0.306 0.000 0.972 296 F CB 1.131 39.840 39.000 -0.485 0.000 1.295 296 F HN 0.990 nan 8.300 nan 0.000 0.440 297 R N 4.086 124.359 120.500 -0.379 0.000 2.778 297 R HA 0.922 5.261 4.340 -0.001 0.000 0.277 297 R C -1.299 174.797 176.300 -0.340 0.000 0.977 297 R CA -0.958 54.730 56.100 -0.687 0.000 0.950 297 R CB 2.472 31.999 30.300 -1.288 0.000 1.165 297 R HN 0.956 nan 8.270 nan 0.000 0.474 298 I N -1.081 119.257 120.570 -0.387 0.000 2.498 298 I HA 0.558 4.728 4.170 -0.001 0.000 0.290 298 I C -1.235 174.843 176.117 -0.066 0.000 1.032 298 I CA -0.778 60.348 61.300 -0.291 0.000 1.073 298 I CB 2.705 40.283 38.000 -0.704 0.000 1.251 298 I HN 0.593 nan 8.210 nan 0.000 0.426 299 T N 7.106 121.729 114.554 0.115 0.000 2.841 299 T HA 0.624 4.974 4.350 -0.001 0.000 0.283 299 T C -0.244 174.552 174.700 0.160 0.000 1.000 299 T CA -0.500 61.668 62.100 0.113 0.000 0.977 299 T CB 2.084 70.984 68.868 0.053 0.000 0.979 299 T HN 0.720 nan 8.240 nan 0.000 0.446 300 I N 1.821 122.464 120.570 0.121 0.000 2.693 300 I HA 0.702 4.871 4.170 -0.001 0.000 0.303 300 I C -1.312 174.866 176.117 0.101 0.000 1.025 300 I CA -1.344 59.982 61.300 0.043 0.000 1.086 300 I CB 1.315 39.360 38.000 0.074 0.000 1.268 300 I HN 0.525 nan 8.210 nan 0.000 0.440 301 L N 4.821 126.054 121.223 0.018 0.000 2.365 301 L HA 0.545 4.884 4.340 -0.001 0.000 0.267 301 L C -1.531 175.264 176.870 -0.126 0.000 1.033 301 L CA -1.773 53.077 54.840 0.016 0.000 0.802 301 L CB 1.002 43.022 42.059 -0.066 0.000 1.267 301 L HN 0.473 nan 8.230 nan 0.000 0.457 302 P HA -0.179 nan 4.420 nan 0.000 0.221 302 P C 0.832 177.833 177.300 -0.499 0.000 1.145 302 P CA 1.231 63.810 63.100 -0.867 0.000 0.795 302 P CB 0.317 31.898 31.700 -0.198 0.000 0.775 303 Q N -0.440 119.059 119.800 -0.502 0.000 2.291 303 Q HA -0.144 4.195 4.340 -0.001 0.000 0.205 303 Q C 2.307 178.181 176.000 -0.210 0.000 0.970 303 Q CA 1.409 56.871 55.803 -0.568 0.000 0.876 303 Q CB -0.528 27.706 28.738 -0.839 0.000 0.935 303 Q HN 0.270 nan 8.270 nan 0.000 0.455 304 Q N -1.191 118.505 119.800 -0.173 0.000 2.123 304 Q HA -0.065 4.275 4.340 -0.001 0.000 0.196 304 Q C 1.035 177.066 176.000 0.052 0.000 0.958 304 Q CA 1.064 56.840 55.803 -0.045 0.000 0.841 304 Q CB 0.002 28.723 28.738 -0.030 0.000 0.915 304 Q HN 0.705 nan 8.270 nan 0.000 0.455 305 Y N -2.258 118.070 120.300 0.046 0.000 2.493 305 Y HA 0.487 5.037 4.550 -0.000 0.000 0.275 305 Y C -0.162 175.792 175.900 0.090 0.000 1.183 305 Y CA -0.512 57.614 58.100 0.044 0.000 1.258 305 Y CB 0.177 38.672 38.460 0.059 0.000 1.108 305 Y HN -0.112 nan 8.280 nan 0.000 0.521 306 L N 2.498 123.741 121.223 0.034 0.000 2.556 306 L HA 0.398 4.738 4.340 -0.001 0.000 0.243 306 L C 0.016 177.080 176.870 0.324 0.000 1.331 306 L CA -0.783 54.146 54.840 0.149 0.000 0.927 306 L CB 0.360 42.373 42.059 -0.078 0.000 1.219 306 L HN 0.188 nan 8.230 nan 0.000 0.490 307 R N 3.489 124.137 120.500 0.246 0.000 2.522 307 R HA 0.204 4.544 4.340 -0.001 0.000 0.284 307 R C -2.205 174.236 176.300 0.234 0.000 1.032 307 R CA -0.829 55.400 56.100 0.215 0.000 1.049 307 R CB 0.543 30.919 30.300 0.126 0.000 0.956 307 R HN 0.203 nan 8.270 nan 0.000 0.422 308 P HA 0.131 nan 4.420 nan 0.000 0.276 308 P C -1.239 176.005 177.300 -0.093 0.000 1.261 308 P CA -0.353 62.676 63.100 -0.119 0.000 0.800 308 P CB 1.282 32.884 31.700 -0.163 0.000 1.066 309 V N -2.741 117.072 119.914 -0.168 0.000 2.817 309 V HA 0.400 4.520 4.120 -0.001 0.000 0.303 309 V C 0.001 176.026 176.094 -0.115 0.000 1.151 309 V CA -1.362 60.882 62.300 -0.093 0.000 0.929 309 V CB 0.880 32.673 31.823 -0.050 0.000 1.030 309 V HN 0.677 nan 8.190 nan 0.000 0.427 314 T N 0.954 115.501 114.554 -0.011 0.000 2.899 314 T HA 0.465 4.815 4.350 -0.001 0.000 0.284 314 T C 0.750 175.446 174.700 -0.007 0.000 1.004 314 T CA 0.568 62.664 62.100 -0.007 0.000 1.043 314 T CB 1.295 70.161 68.868 -0.003 0.000 1.013 314 T HN 1.003 nan 8.240 nan 0.000 0.518 315 S N 1.820 117.518 115.700 -0.005 0.000 4.053 315 S HA 0.056 4.526 4.470 -0.001 0.000 0.184 315 S C 0.688 175.290 174.600 0.003 0.000 1.324 315 S CA -0.258 57.940 58.200 -0.004 0.000 0.956 315 S CB -1.181 62.017 63.200 -0.004 0.000 1.503 315 S HN 0.778 nan 8.310 nan 0.000 0.440 316 Q N 0.061 119.866 119.800 0.007 0.000 1.689 316 Q HA 0.210 4.550 4.340 -0.001 0.000 0.164 316 Q C -1.620 174.398 176.000 0.030 0.000 0.800 316 Q CA -0.492 55.322 55.803 0.018 0.000 0.795 316 Q CB -0.428 28.320 28.738 0.017 0.000 1.246 316 Q HN 0.398 nan 8.270 nan 0.000 0.364 317 D N 1.383 121.798 120.400 0.026 0.000 2.890 317 D HA 0.271 4.911 4.640 -0.001 0.000 0.233 317 D C -1.700 174.621 176.300 0.035 0.000 1.306 317 D CA -0.251 53.777 54.000 0.047 0.000 0.929 317 D CB 1.615 42.431 40.800 0.027 0.000 1.512 317 D HN 0.055 nan 8.370 nan 0.000 0.568 318 D N 1.476 121.935 120.400 0.099 0.000 2.325 318 D HA 0.286 4.926 4.640 -0.001 0.000 0.251 318 D C -0.437 175.877 176.300 0.024 0.000 1.196 318 D CA -0.082 53.942 54.000 0.040 0.000 0.866 318 D CB 0.461 41.393 40.800 0.220 0.000 1.101 318 D HN 0.195 nan 8.370 nan 0.000 0.476 319 c N 3.198 121.646 118.600 -0.253 0.000 2.417 319 c HA 0.584 5.154 4.570 -0.001 0.000 0.324 319 c C -0.526 173.319 174.090 -0.410 0.000 1.240 319 c CA -0.898 55.324 56.329 -0.179 0.000 1.632 319 c CB -0.511 41.931 42.510 -0.113 0.000 2.241 319 c HN 0.509 nan 8.230 nan 0.000 0.499 320 Y N 0.358 120.663 120.300 0.008 0.000 2.630 320 Y HA 0.662 5.212 4.550 -0.001 0.000 0.337 320 Y C 0.077 176.040 175.900 0.103 0.000 1.051 320 Y CA -1.254 56.887 58.100 0.068 0.000 1.121 320 Y CB 1.073 39.595 38.460 0.102 0.000 1.299 320 Y HN 0.541 nan 8.280 nan 0.000 0.498 321 K N 1.567 122.144 120.400 0.294 0.000 2.463 321 K HA 0.348 4.667 4.320 -0.001 0.000 0.255 321 K C -1.533 175.200 176.600 0.221 0.000 0.942 321 K CA -0.675 55.751 56.287 0.233 0.000 0.814 321 K CB 0.814 33.385 32.500 0.118 0.000 1.122 321 K HN 0.572 nan 8.250 nan 0.000 0.425 322 F N 4.121 124.026 119.950 -0.074 0.000 2.546 322 F HA 0.124 4.651 4.527 -0.000 0.000 0.388 322 F C 0.366 176.122 175.800 -0.074 0.000 1.051 322 F CA -0.056 57.780 58.000 -0.273 0.000 1.130 322 F CB 0.433 38.815 39.000 -1.030 0.000 1.044 322 F HN 0.657 nan 8.300 nan 0.000 0.553 323 A N 7.899 130.481 122.820 -0.396 0.000 2.532 323 A HA 0.350 4.670 4.320 -0.001 0.000 0.273 323 A C 0.274 177.551 177.584 -0.511 0.000 1.342 323 A CA -0.228 51.604 52.037 -0.342 0.000 0.929 323 A CB -1.027 17.925 19.000 -0.080 0.000 1.051 323 A HN 0.613 nan 8.150 nan 0.000 0.521 324 I N 0.976 120.865 120.570 -1.134 0.000 2.390 324 I HA 0.275 4.444 4.170 -0.001 0.000 0.283 324 I C -0.420 175.648 176.117 -0.082 0.000 1.016 324 I CA -0.047 60.896 61.300 -0.595 0.000 1.151 324 I CB 1.712 39.400 38.000 -0.520 0.000 1.293 324 I HN 0.109 nan 8.210 nan 0.000 0.458 325 S N 5.055 120.801 115.700 0.077 0.000 2.677 325 S HA 0.498 4.968 4.470 -0.001 0.000 0.304 325 S C -0.492 174.113 174.600 0.008 0.000 1.108 325 S CA -0.812 57.414 58.200 0.043 0.000 0.944 325 S CB 2.126 65.252 63.200 -0.123 0.000 1.127 325 S HN 0.655 nan 8.310 nan 0.000 0.511 326 Q N 0.059 119.581 119.800 -0.463 0.000 2.162 326 Q HA 0.801 5.141 4.340 -0.001 0.000 0.197 326 Q C -0.456 175.463 176.000 -0.134 0.000 1.013 326 Q CA -0.717 54.944 55.803 -0.238 0.000 1.040 326 Q CB 0.938 29.427 28.738 -0.415 0.000 1.114 326 Q HN 0.736 nan 8.270 nan 0.000 0.547 327 S N -1.235 114.427 115.700 -0.063 0.000 2.703 327 S HA 0.400 4.869 4.470 -0.001 0.000 0.273 327 S C -0.454 174.131 174.600 -0.024 0.000 1.178 327 S CA -0.189 57.982 58.200 -0.048 0.000 0.838 327 S CB 1.005 64.180 63.200 -0.041 0.000 1.178 327 S HN 0.748 nan 8.310 nan 0.000 0.494 328 S N -0.710 114.971 115.700 -0.032 0.000 2.687 328 S HA 0.172 4.642 4.470 -0.001 0.000 0.247 328 S C 1.208 175.754 174.600 -0.091 0.000 1.050 328 S CA 0.506 58.690 58.200 -0.026 0.000 1.063 328 S CB 0.275 63.472 63.200 -0.006 0.000 1.039 328 S HN 1.115 nan 8.310 nan 0.000 0.580 329 T N 0.087 114.584 114.554 -0.096 0.000 3.060 329 T HA 0.543 4.893 4.350 -0.001 0.000 0.249 329 T C 0.988 175.577 174.700 -0.186 0.000 1.079 329 T CA 0.960 62.983 62.100 -0.129 0.000 1.013 329 T CB -0.093 68.727 68.868 -0.079 0.000 0.975 329 T HN 1.038 nan 8.240 nan 0.000 0.518 330 G N 0.195 108.896 108.800 -0.165 0.000 2.352 330 G HA2 0.035 3.995 3.960 -0.001 0.000 0.324 330 G HA3 0.035 3.995 3.960 -0.001 0.000 0.324 330 G C -0.664 174.189 174.900 -0.079 0.000 1.249 330 G CA -0.381 44.626 45.100 -0.155 0.000 1.053 330 G HN 0.334 nan 8.290 nan 0.000 0.492 331 T N 0.601 115.118 114.554 -0.062 0.000 2.744 331 T HA 0.528 4.877 4.350 -0.001 0.000 0.291 331 T C 0.164 174.831 174.700 -0.056 0.000 0.957 331 T CA -0.066 62.016 62.100 -0.031 0.000 1.002 331 T CB 1.082 69.952 68.868 0.004 0.000 0.919 331 T HN 1.025 nan 8.240 nan 0.000 0.468 332 V N 6.483 126.373 119.914 -0.039 0.000 2.294 332 V HA 0.303 4.423 4.120 -0.001 0.000 0.272 332 V C 0.377 176.469 176.094 -0.004 0.000 1.027 332 V CA -0.577 61.701 62.300 -0.036 0.000 0.823 332 V CB 0.778 32.580 31.823 -0.034 0.000 1.030 332 V HN 0.933 nan 8.190 nan 0.000 0.457 333 M N 4.552 124.160 119.600 0.013 0.000 3.237 333 M HA 0.269 4.749 4.480 -0.001 0.000 0.266 333 M C 1.230 177.566 176.300 0.059 0.000 1.456 333 M CA 0.136 55.462 55.300 0.043 0.000 1.593 333 M CB 0.048 32.686 32.600 0.063 0.000 1.129 333 M HN 0.806 nan 8.290 nan 0.000 0.547 334 G N 0.656 109.479 108.800 0.039 0.000 2.580 334 G HA2 0.344 4.304 3.960 -0.001 0.000 0.225 334 G HA3 0.344 4.304 3.960 -0.001 0.000 0.225 334 G C 1.015 175.936 174.900 0.036 0.000 1.521 334 G CA 0.293 45.414 45.100 0.035 0.000 1.068 334 G HN 0.622 nan 8.290 nan 0.000 0.564 335 A N -1.061 121.773 122.820 0.023 0.000 1.858 335 A HA -0.027 4.293 4.320 -0.001 0.000 0.216 335 A C 2.613 180.215 177.584 0.030 0.000 1.190 335 A CA 2.739 54.783 52.037 0.012 0.000 0.617 335 A CB -1.146 17.892 19.000 0.063 0.000 0.827 335 A HN 1.349 nan 8.150 nan 0.000 0.443 336 V N -0.830 119.111 119.914 0.046 0.000 2.688 336 V HA -0.171 3.949 4.120 -0.001 0.000 0.256 336 V C 1.827 177.950 176.094 0.048 0.000 1.084 336 V CA 2.137 64.469 62.300 0.053 0.000 1.103 336 V CB -0.508 31.359 31.823 0.073 0.000 0.688 336 V HN 0.452 nan 8.190 nan 0.000 0.480 337 I N -0.678 119.932 120.570 0.067 0.000 2.628 337 I HA 0.075 4.245 4.170 -0.001 0.000 0.255 337 I C 2.384 178.606 176.117 0.175 0.000 1.119 337 I CA 1.502 62.879 61.300 0.127 0.000 1.448 337 I CB -0.588 37.501 38.000 0.147 0.000 1.133 337 I HN 0.328 nan 8.210 nan 0.000 0.438 338 M N 0.286 119.964 119.600 0.131 0.000 2.319 338 M HA -0.142 4.338 4.480 -0.001 0.000 0.265 338 M C 1.832 178.141 176.300 0.014 0.000 1.068 338 M CA 1.368 56.751 55.300 0.138 0.000 1.118 338 M CB -0.228 32.402 32.600 0.050 0.000 1.395 338 M HN 0.141 nan 8.290 nan 0.000 0.435 339 E N -0.235 119.930 120.200 -0.059 0.000 2.265 339 E HA -0.118 4.231 4.350 -0.001 0.000 0.196 339 E C 2.018 178.504 176.600 -0.190 0.000 0.996 339 E CA 0.925 57.281 56.400 -0.073 0.000 0.832 339 E CB -0.271 29.420 29.700 -0.015 0.000 0.756 339 E HN 0.640 nan 8.360 nan 0.000 0.491 340 G N 0.349 108.851 108.800 -0.497 0.000 2.448 340 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.218 340 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.218 340 G C 0.421 174.621 174.900 -1.167 0.000 1.135 340 G CA 0.403 44.867 45.100 -1.059 0.000 0.784 340 G HN 0.064 nan 8.290 nan 0.000 0.543 341 F N -2.900 117.050 119.950 0.000 0.000 2.814 341 F HA 0.611 5.138 4.527 -0.001 0.000 0.353 341 F C -0.933 174.931 175.800 0.106 0.000 1.177 341 F CA -1.985 56.049 58.000 0.056 0.000 1.036 341 F CB 0.974 40.046 39.000 0.121 0.000 1.455 341 F HN -0.160 nan 8.300 nan 0.000 0.520 342 Y N 1.730 122.135 120.300 0.175 0.000 2.464 342 Y HA 0.677 5.227 4.550 -0.001 0.000 0.326 342 Y C -1.237 174.557 175.900 -0.176 0.000 0.969 342 Y CA -1.543 56.554 58.100 -0.006 0.000 1.270 342 Y CB 0.540 38.999 38.460 -0.000 0.000 1.103 342 Y HN 0.335 nan 8.280 nan 0.000 0.491 343 V N 6.497 126.118 119.914 -0.488 0.000 2.567 343 V HA 0.401 4.521 4.120 -0.001 0.000 0.289 343 V C -0.376 175.152 176.094 -0.944 0.000 1.049 343 V CA -0.851 60.940 62.300 -0.849 0.000 0.969 343 V CB 1.428 32.739 31.823 -0.854 0.000 0.995 343 V HN 0.513 nan 8.190 nan 0.000 0.471 344 V N 5.062 124.383 119.914 -0.989 0.000 2.326 344 V HA 0.382 4.501 4.120 -0.001 0.000 0.281 344 V C -0.466 175.223 176.094 -0.675 0.000 1.015 344 V CA -0.304 61.564 62.300 -0.719 0.000 0.823 344 V CB 1.005 32.529 31.823 -0.497 0.000 1.009 344 V HN 0.738 nan 8.190 nan 0.000 0.436 345 F N 2.928 122.387 119.950 -0.819 0.000 2.605 345 F HA 0.212 4.738 4.527 -0.001 0.000 0.352 345 F C 1.285 176.833 175.800 -0.419 0.000 1.236 345 F CA -0.288 57.270 58.000 -0.737 0.000 1.267 345 F CB 0.221 38.421 39.000 -1.334 0.000 1.632 345 F HN 0.458 nan 8.300 nan 0.000 0.639 346 D N 2.656 122.989 120.400 -0.110 0.000 2.826 346 D HA -0.059 4.581 4.640 -0.001 0.000 0.229 346 D C 1.561 177.888 176.300 0.045 0.000 1.091 346 D CA 0.210 54.182 54.000 -0.047 0.000 1.061 346 D CB 0.034 40.772 40.800 -0.105 0.000 1.155 346 D HN 0.480 nan 8.370 nan 0.000 0.450 347 R N 0.526 121.098 120.500 0.119 0.000 2.244 347 R HA -0.196 4.144 4.340 -0.001 0.000 0.252 347 R C 1.736 178.150 176.300 0.191 0.000 1.177 347 R CA 1.400 57.641 56.100 0.235 0.000 1.004 347 R CB -0.117 30.306 30.300 0.204 0.000 0.873 347 R HN 0.229 nan 8.270 nan 0.000 0.469 348 A N 0.707 123.595 122.820 0.114 0.000 2.278 348 A HA 0.050 4.370 4.320 -0.001 0.000 0.212 348 A C 0.825 178.441 177.584 0.053 0.000 1.213 348 A CA 0.164 52.253 52.037 0.086 0.000 0.840 348 A CB 0.188 19.224 19.000 0.060 0.000 0.866 348 A HN 0.208 nan 8.150 nan 0.000 0.489 349 R N -0.907 119.621 120.500 0.047 0.000 2.559 349 R HA 0.137 4.477 4.340 -0.001 0.000 0.448 349 R C -0.567 175.752 176.300 0.032 0.000 0.953 349 R CA -0.358 55.746 56.100 0.006 0.000 1.086 349 R CB -0.057 30.196 30.300 -0.079 0.000 1.491 349 R HN 0.319 nan 8.270 nan 0.000 0.597 350 K N 1.993 122.455 120.400 0.103 0.000 3.196 350 K HA -0.269 4.050 4.320 -0.001 0.000 0.261 350 K C -0.412 176.250 176.600 0.103 0.000 0.872 350 K CA 1.228 57.591 56.287 0.128 0.000 0.645 350 K CB -1.076 31.483 32.500 0.097 0.000 1.433 350 K HN 0.490 nan 8.250 nan 0.000 0.471 351 R N -0.224 120.324 120.500 0.080 0.000 2.538 351 R HA 0.537 4.877 4.340 -0.001 0.000 0.292 351 R C -0.913 175.459 176.300 0.121 0.000 1.008 351 R CA -0.904 55.253 56.100 0.095 0.000 0.896 351 R CB 1.129 31.427 30.300 -0.003 0.000 1.187 351 R HN 0.058 nan 8.270 nan 0.000 0.440 352 I N 3.354 123.993 120.570 0.115 0.000 2.388 352 I HA 0.338 4.508 4.170 -0.001 0.000 0.281 352 I C 0.418 176.408 176.117 -0.212 0.000 1.046 352 I CA -0.732 60.470 61.300 -0.165 0.000 1.187 352 I CB 1.702 39.477 38.000 -0.376 0.000 1.351 352 I HN 0.892 nan 8.210 nan 0.000 0.472 353 G N 4.842 113.429 108.800 -0.356 0.000 2.507 353 G HA2 0.603 4.563 3.960 -0.001 0.000 0.271 353 G HA3 0.603 4.563 3.960 -0.001 0.000 0.271 353 G C -0.951 173.381 174.900 -0.948 0.000 1.189 353 G CA -0.096 44.452 45.100 -0.920 0.000 0.859 353 G HN 0.310 nan 8.290 nan 0.000 0.542 354 F N -0.365 119.224 119.950 -0.603 0.000 2.593 354 F HA 0.802 5.329 4.527 -0.000 0.000 0.320 354 F C 0.469 176.050 175.800 -0.365 0.000 1.060 354 F CA -0.567 57.160 58.000 -0.455 0.000 0.940 354 F CB 2.521 41.251 39.000 -0.450 0.000 1.268 354 F HN 0.748 nan 8.300 nan 0.000 0.475 355 A N 0.078 122.916 122.820 0.030 0.000 2.601 355 A HA 0.671 4.991 4.320 -0.001 0.000 0.291 355 A C -1.664 176.122 177.584 0.337 0.000 1.075 355 A CA -0.881 51.258 52.037 0.170 0.000 0.671 355 A CB 0.739 19.870 19.000 0.218 0.000 1.277 355 A HN 0.503 nan 8.150 nan 0.000 0.417 356 V N 1.501 121.601 119.914 0.310 0.000 2.540 356 V HA 0.251 4.371 4.120 -0.001 0.000 0.297 356 V C 1.180 177.434 176.094 0.266 0.000 1.024 356 V CA 0.464 62.920 62.300 0.261 0.000 1.105 356 V CB 0.900 32.812 31.823 0.148 0.000 0.938 356 V HN 0.904 nan 8.190 nan 0.000 0.482 357 S N 4.226 120.059 115.700 0.222 0.000 2.465 357 S HA 0.352 4.822 4.470 -0.001 0.000 0.280 357 S C 1.331 176.082 174.600 0.252 0.000 1.232 357 S CA -0.184 58.160 58.200 0.240 0.000 1.066 357 S CB 0.829 64.133 63.200 0.175 0.000 0.929 357 S HN 1.025 nan 8.310 nan 0.000 0.494 358 A N 3.833 126.716 122.820 0.104 0.000 2.178 358 A HA -0.053 4.267 4.320 -0.001 0.000 0.218 358 A C 1.996 179.578 177.584 -0.005 0.000 1.157 358 A CA 1.304 53.354 52.037 0.021 0.000 0.689 358 A CB -1.092 17.879 19.000 -0.048 0.000 0.787 358 A HN 1.175 nan 8.150 nan 0.000 0.465 359 c N -1.382 117.234 118.600 0.027 0.000 3.065 359 c HA 0.269 4.838 4.570 -0.001 0.000 0.285 359 c C 1.228 175.311 174.090 -0.011 0.000 1.257 359 c CA -0.010 56.319 56.329 -0.001 0.000 1.691 359 c CB -1.516 41.005 42.510 0.019 0.000 2.089 359 c HN 0.723 nan 8.230 nan 0.000 0.630 360 H N 1.308 120.367 119.070 -0.018 0.000 2.929 360 H HA 0.332 4.888 4.556 -0.001 0.000 0.358 360 H C -0.612 174.743 175.328 0.046 0.000 1.111 360 H CA 0.390 56.414 56.048 -0.040 0.000 1.409 360 H CB 0.504 30.179 29.762 -0.144 0.000 1.373 360 H HN 0.182 nan 8.280 nan 0.000 0.610 361 V N 5.723 125.643 119.914 0.010 0.000 2.530 361 V HA 0.181 4.301 4.120 -0.001 0.000 0.282 361 V C 0.318 176.405 176.094 -0.012 0.000 1.048 361 V CA 0.069 62.324 62.300 -0.075 0.000 0.997 361 V CB 0.455 32.204 31.823 -0.124 0.000 0.987 361 V HN 1.021 nan 8.190 nan 0.000 0.477 362 H N 2.074 120.949 119.070 -0.324 0.000 3.042 362 H HA 0.482 5.038 4.556 -0.001 0.000 0.346 362 H C -1.152 173.986 175.328 -0.317 0.000 1.294 362 H CA -1.360 54.512 56.048 -0.293 0.000 1.141 362 H CB 1.382 31.065 29.762 -0.131 0.000 1.872 362 H HN 0.683 nan 8.280 nan 0.000 0.541 363 D N -0.157 120.061 120.400 -0.305 0.000 2.423 363 D HA 0.068 4.707 4.640 -0.001 0.000 0.255 363 D C 1.103 177.225 176.300 -0.297 0.000 1.174 363 D CA -0.592 53.225 54.000 -0.305 0.000 1.008 363 D CB 1.317 42.021 40.800 -0.159 0.000 1.101 363 D HN 0.592 nan 8.370 nan 0.000 0.516 364 E N -0.632 119.320 120.200 -0.414 0.000 2.209 364 E HA -0.172 4.177 4.350 -0.001 0.000 0.196 364 E C 0.954 177.206 176.600 -0.580 0.000 0.993 364 E CA 1.518 57.564 56.400 -0.590 0.000 0.819 364 E CB -0.278 28.899 29.700 -0.871 0.000 0.745 364 E HN 0.642 nan 8.360 nan 0.000 0.477 365 F N -0.780 119.179 119.950 0.015 0.000 2.582 365 F HA 0.333 4.860 4.527 -0.000 0.000 0.290 365 F C 1.322 177.155 175.800 0.054 0.000 1.115 365 F CA -0.063 57.958 58.000 0.036 0.000 1.445 365 F CB 0.323 39.343 39.000 0.034 0.000 1.126 365 F HN -0.295 nan 8.300 nan 0.000 0.574 366 R N -0.314 120.308 120.500 0.203 0.000 2.832 366 R HA 0.633 4.973 4.340 -0.001 0.000 0.271 366 R C -0.802 175.588 176.300 0.150 0.000 0.996 366 R CA -0.469 55.725 56.100 0.157 0.000 0.977 366 R CB 2.149 32.534 30.300 0.141 0.000 1.168 366 R HN -0.127 nan 8.270 nan 0.000 0.482 367 T N -0.305 114.312 114.554 0.106 0.000 2.942 367 T HA 0.496 4.845 4.350 -0.001 0.000 0.327 367 T C -0.922 173.774 174.700 -0.006 0.000 1.360 367 T CA -0.381 61.755 62.100 0.060 0.000 1.055 367 T CB 1.409 70.263 68.868 -0.023 0.000 1.261 367 T HN 0.715 nan 8.240 nan 0.000 0.485 368 A N 2.030 124.774 122.820 -0.126 0.000 2.504 368 A HA 0.675 4.995 4.320 -0.001 0.000 0.242 368 A C 0.603 178.152 177.584 -0.059 0.000 1.100 368 A CA 0.414 52.307 52.037 -0.240 0.000 0.786 368 A CB -0.561 17.966 19.000 -0.789 0.000 1.050 368 A HN 1.850 nan 8.150 nan 0.000 0.512 369 A N -0.749 122.128 122.820 0.096 0.000 2.605 369 A HA 0.596 4.916 4.320 -0.001 0.000 0.294 369 A C -1.323 176.313 177.584 0.085 0.000 1.062 369 A CA -0.283 51.804 52.037 0.084 0.000 0.682 369 A CB 1.223 20.245 19.000 0.036 0.000 1.278 369 A HN 1.567 nan 8.150 nan 0.000 0.410 370 V N 1.975 121.896 119.914 0.011 0.000 2.445 370 V HA 0.480 4.600 4.120 -0.001 0.000 0.283 370 V C -0.574 175.381 176.094 -0.232 0.000 1.014 370 V CA -0.190 62.045 62.300 -0.107 0.000 0.852 370 V CB 1.019 32.795 31.823 -0.079 0.000 1.021 370 V HN 0.941 nan 8.190 nan 0.000 0.435 371 E N 2.186 122.193 120.200 -0.322 0.000 2.336 371 E HA 0.909 5.259 4.350 -0.001 0.000 0.267 371 E C 0.119 176.213 176.600 -0.845 0.000 0.906 371 E CA -0.592 55.528 56.400 -0.467 0.000 0.781 371 E CB 2.790 32.390 29.700 -0.166 0.000 1.261 371 E HN 0.825 nan 8.360 nan 0.000 0.436 372 G N 1.068 109.128 108.800 -1.233 0.000 2.441 372 G HA2 0.424 4.384 3.960 -0.001 0.000 0.294 372 G HA3 0.424 4.384 3.960 -0.001 0.000 0.294 372 G C -2.906 171.450 174.900 -0.906 0.000 1.393 372 G CA -0.852 43.334 45.100 -1.523 0.000 0.796 372 G HN 0.388 nan 8.290 nan 0.000 0.494 373 P HA 0.656 nan 4.420 nan 0.000 0.286 373 P C -1.535 175.439 177.300 -0.544 0.000 1.261 373 P CA -0.401 62.488 63.100 -0.351 0.000 0.821 373 P CB 1.352 33.108 31.700 0.093 0.000 1.013 374 F N 0.150 120.117 119.950 0.030 0.000 2.518 374 F HA 0.219 4.745 4.527 -0.000 0.000 0.323 374 F C 0.314 176.165 175.800 0.084 0.000 1.129 374 F CA -1.238 56.804 58.000 0.070 0.000 0.920 374 F CB 2.129 41.216 39.000 0.145 0.000 1.160 374 F HN -0.049 nan 8.300 nan 0.000 0.440 375 V N 3.235 123.299 119.914 0.249 0.000 2.415 375 V HA 0.218 4.337 4.120 -0.001 0.000 0.267 375 V C -0.078 176.095 176.094 0.132 0.000 1.042 375 V CA 0.325 62.719 62.300 0.157 0.000 1.000 375 V CB 0.255 32.145 31.823 0.111 0.000 1.015 375 V HN 0.790 nan 8.190 nan 0.000 0.478 376 T N 6.828 121.450 114.554 0.114 0.000 2.928 376 T HA 0.612 4.962 4.350 -0.001 0.000 0.296 376 T C -0.451 174.285 174.700 0.060 0.000 1.000 376 T CA -0.481 61.661 62.100 0.069 0.000 0.989 376 T CB 1.247 70.156 68.868 0.067 0.000 1.005 376 T HN 0.346 nan 8.240 nan 0.000 0.442 377 L N 1.800 123.046 121.223 0.038 0.000 2.334 377 L HA 0.609 4.948 4.340 -0.001 0.000 0.270 377 L C -0.316 176.569 176.870 0.025 0.000 1.018 377 L CA -1.121 53.740 54.840 0.035 0.000 0.811 377 L CB 0.696 42.772 42.059 0.028 0.000 1.271 377 L HN 0.597 nan 8.230 nan 0.000 0.443 378 D N 1.021 121.437 120.400 0.027 0.000 2.718 378 D HA -0.187 4.453 4.640 -0.001 0.000 0.242 378 D C 0.655 176.969 176.300 0.024 0.000 1.123 378 D CA 0.823 54.835 54.000 0.021 0.000 0.690 378 D CB -0.768 40.039 40.800 0.011 0.000 1.059 378 D HN 0.613 nan 8.370 nan 0.000 0.429 379 M N -0.773 118.848 119.600 0.035 0.000 2.334 379 M HA -0.049 4.431 4.480 -0.001 0.000 0.266 379 M C 2.051 178.376 176.300 0.043 0.000 1.082 379 M CA 0.764 56.089 55.300 0.041 0.000 1.141 379 M CB 0.010 32.642 32.600 0.053 0.000 1.380 379 M HN -0.069 nan 8.290 nan 0.000 0.440 380 E N 1.458 121.682 120.200 0.040 0.000 2.187 380 E HA -0.216 4.133 4.350 -0.001 0.000 0.199 380 E C 0.777 177.397 176.600 0.034 0.000 1.004 380 E CA 1.449 57.872 56.400 0.038 0.000 0.813 380 E CB -0.165 29.553 29.700 0.030 0.000 0.736 380 E HN 0.425 nan 8.360 nan 0.000 0.468 381 D N -1.797 118.619 120.400 0.027 0.000 2.363 381 D HA -0.035 4.604 4.640 -0.001 0.000 0.226 381 D C 0.679 176.998 176.300 0.031 0.000 1.020 381 D CA 0.324 54.337 54.000 0.020 0.000 0.892 381 D CB -0.085 40.720 40.800 0.009 0.000 0.900 381 D HN 0.254 nan 8.370 nan 0.000 0.531 382 c N 0.470 119.098 118.600 0.045 0.000 2.697 382 c HA 0.349 4.919 4.570 -0.001 0.000 0.267 382 c C 1.537 175.685 174.090 0.098 0.000 1.278 382 c CA -0.553 55.812 56.329 0.061 0.000 1.708 382 c CB -0.918 41.633 42.510 0.068 0.000 1.860 382 c HN 0.283 nan 8.230 nan 0.000 0.589 383 G N -0.743 108.113 108.800 0.094 0.000 2.395 383 G HA2 0.426 4.386 3.960 -0.001 0.000 0.283 383 G HA3 0.426 4.386 3.960 -0.001 0.000 0.283 383 G C -0.672 174.327 174.900 0.165 0.000 1.178 383 G CA 0.045 45.221 45.100 0.127 0.000 0.837 383 G HN 0.278 nan 8.290 nan 0.000 0.518 384 Y N 1.763 122.102 120.300 0.064 0.000 2.258 384 Y HA 0.255 4.804 4.550 -0.001 0.000 0.345 384 Y C 0.885 176.807 175.900 0.037 0.000 1.303 384 Y CA -0.100 58.041 58.100 0.068 0.000 1.537 384 Y CB 0.751 39.260 38.460 0.083 0.000 1.383 384 Y HN 0.592 nan 8.280 nan 0.000 0.606 385 N N 0.197 118.508 118.700 -0.648 0.000 3.587 385 N HA 0.363 5.102 4.740 -0.001 0.000 0.339 385 N C -1.772 173.455 175.510 -0.473 0.000 1.636 385 N CA -0.342 52.464 53.050 -0.407 0.000 0.788 385 N CB 1.125 39.450 38.487 -0.271 0.000 2.205 385 N HN 0.500 nan 8.380 nan 0.000 0.600 386 I N 0.000 120.407 120.570 -0.271 0.000 2.984 386 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 386 I CA 0.000 61.193 61.300 -0.178 0.000 1.566 386 I CB 0.000 37.934 38.000 -0.110 0.000 1.214 386 I HN 0.000 nan 8.210 nan 0.000 0.494