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 3huj_1_F DATA FIRST_RESID 2 DATA SEQUENCE ADIYQTPRYL VIGTGKKITL EcSQTMGHDK MYWYQQDPGM ELHLIHYSYG DATA SEQUENCE VNSTEKGDLS SEXSTVSRIR TEHFPLTLES ARPSHTSQYL cASSGLRDXX DATA SEQUENCE LYXEQYFGPG TRLTVTEDLK NVFPPEVAVF EPSEAEISHT QKATLVcLAT DATA SEQUENCE GFYPDHVELS WWVNGKEVHS GVCTDPQPLK EQPALNDSRY ALSSRLRVSA DATA SEQUENCE TFWQNPRNHF RcQVQFYGLS ENDEWTQDRA KPVTQIVSAE AWGRAD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.465 177.584 -0.198 0.000 1.274 2 A CA 0.000 51.968 52.037 -0.114 0.000 0.836 2 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 3 D N -1.565 118.675 120.400 -0.266 0.000 2.639 3 D HA 0.517 5.157 4.640 0.000 0.000 0.271 3 D C -1.593 174.297 176.300 -0.684 0.000 1.254 3 D CA -0.050 53.662 54.000 -0.479 0.000 0.810 3 D CB 1.674 42.164 40.800 -0.517 0.000 1.351 3 D HN 0.493 nan 8.370 nan 0.000 0.427 4 I N 1.946 122.113 120.570 -0.671 0.000 2.404 4 I HA 0.500 4.670 4.170 0.000 0.000 0.293 4 I C -1.324 174.467 176.117 -0.543 0.000 0.992 4 I CA -0.524 60.482 61.300 -0.491 0.000 1.149 4 I CB 0.654 38.535 38.000 -0.200 0.000 1.315 4 I HN 0.292 nan 8.210 nan 0.000 0.446 5 Y N 5.121 125.410 120.300 -0.019 0.000 2.485 5 Y HA 0.585 5.135 4.550 0.000 0.000 0.345 5 Y C -0.452 175.461 175.900 0.021 0.000 0.998 5 Y CA -0.760 57.343 58.100 0.005 0.000 1.059 5 Y CB 1.731 40.198 38.460 0.012 0.000 1.234 5 Y HN 0.412 nan 8.280 nan 0.000 0.461 6 Q N 1.497 121.413 119.800 0.193 0.000 2.323 6 Q HA 0.574 4.914 4.340 0.000 0.000 0.271 6 Q C -1.365 174.713 176.000 0.130 0.000 1.048 6 Q CA -0.882 55.011 55.803 0.150 0.000 0.792 6 Q CB 2.764 31.568 28.738 0.109 0.000 1.280 6 Q HN 0.818 nan 8.270 nan 0.000 0.441 7 T N -0.573 114.060 114.554 0.132 0.000 2.912 7 T HA 0.681 5.031 4.350 0.000 0.000 0.299 7 T C -2.778 171.973 174.700 0.086 0.000 1.052 7 T CA -1.968 60.189 62.100 0.094 0.000 0.996 7 T CB 1.876 70.795 68.868 0.085 0.000 1.070 7 T HN 0.227 nan 8.240 nan 0.000 0.465 8 P HA 0.459 nan 4.420 nan 0.000 0.278 8 P C 0.486 177.776 177.300 -0.016 0.000 1.258 8 P CA -0.768 62.361 63.100 0.049 0.000 0.811 8 P CB 1.351 33.093 31.700 0.071 0.000 1.063 9 R N 0.187 120.633 120.500 -0.090 0.000 2.115 9 R HA -0.009 4.331 4.340 0.000 0.000 0.230 9 R C -0.021 175.891 176.300 -0.647 0.000 1.111 9 R CA 1.576 57.478 56.100 -0.331 0.000 0.976 9 R CB -0.552 29.542 30.300 -0.345 0.000 0.870 9 R HN 0.515 nan 8.270 nan 0.000 0.445 10 Y N -1.140 119.007 120.300 -0.256 0.000 2.477 10 Y HA 0.514 5.064 4.550 0.000 0.000 0.347 10 Y C -0.722 175.195 175.900 0.029 0.000 0.981 10 Y CA -1.098 56.890 58.100 -0.186 0.000 1.033 10 Y CB 2.128 40.377 38.460 -0.351 0.000 1.245 10 Y HN -0.212 nan 8.280 nan 0.000 0.455 11 L N 3.649 125.060 121.223 0.313 0.000 2.505 11 L HA 0.643 4.983 4.340 0.000 0.000 0.266 11 L C -1.997 174.992 176.870 0.198 0.000 0.954 11 L CA -0.763 54.197 54.840 0.201 0.000 0.852 11 L CB 1.932 44.054 42.059 0.105 0.000 1.282 11 L HN 0.572 nan 8.230 nan 0.000 0.403 12 V N 6.225 126.164 119.914 0.042 0.000 2.487 12 V HA 0.637 4.757 4.120 0.000 0.000 0.298 12 V C -0.961 175.154 176.094 0.034 0.000 1.028 12 V CA -0.321 61.965 62.300 -0.023 0.000 0.860 12 V CB 2.190 33.888 31.823 -0.207 0.000 0.991 12 V HN 0.673 nan 8.190 nan 0.000 0.427 13 I N 4.581 125.192 120.570 0.069 0.000 2.865 13 I HA 0.823 4.993 4.170 0.000 0.000 0.302 13 I C 0.570 176.747 176.117 0.101 0.000 1.140 13 I CA 0.009 61.354 61.300 0.075 0.000 1.021 13 I CB 2.269 40.303 38.000 0.056 0.000 1.233 13 I HN 0.708 nan 8.210 nan 0.000 0.427 14 G N 2.417 111.275 108.800 0.096 0.000 2.483 14 G HA2 0.323 4.283 3.960 0.000 0.000 0.248 14 G HA3 0.323 4.283 3.960 0.000 0.000 0.248 14 G C -0.197 174.754 174.900 0.085 0.000 1.248 14 G CA -0.158 45.001 45.100 0.098 0.000 0.838 14 G HN 0.634 nan 8.290 nan 0.000 0.566 15 T N -0.206 114.399 114.554 0.085 0.000 2.930 15 T HA 0.408 4.758 4.350 0.000 0.000 0.306 15 T C 1.440 176.175 174.700 0.060 0.000 1.045 15 T CA 1.565 63.711 62.100 0.077 0.000 1.134 15 T CB 0.023 68.933 68.868 0.070 0.000 0.961 15 T HN 2.044 nan 8.240 nan 0.000 0.545 16 G N 3.510 112.347 108.800 0.061 0.000 2.212 16 G HA2 -0.167 3.793 3.960 0.000 0.000 0.255 16 G HA3 -0.167 3.793 3.960 0.000 0.000 0.255 16 G C -0.034 174.888 174.900 0.037 0.000 1.062 16 G CA 0.205 45.334 45.100 0.047 0.000 0.815 16 G HN 0.774 nan 8.290 nan 0.000 0.497 17 K N -0.869 119.555 120.400 0.039 0.000 2.395 17 K HA 0.510 4.830 4.320 0.000 0.000 0.245 17 K C -0.087 176.514 176.600 0.001 0.000 1.017 17 K CA -1.080 55.220 56.287 0.022 0.000 0.852 17 K CB 2.021 34.538 32.500 0.028 0.000 1.311 17 K HN 0.111 nan 8.250 nan 0.000 0.452 18 K N 1.980 122.372 120.400 -0.014 0.000 2.276 18 K HA 0.314 4.634 4.320 0.000 0.000 0.283 18 K C -0.879 175.689 176.600 -0.054 0.000 1.044 18 K CA -0.148 56.115 56.287 -0.041 0.000 0.944 18 K CB 0.387 32.863 32.500 -0.039 0.000 1.012 18 K HN 0.411 nan 8.250 nan 0.000 0.472 19 I N 3.369 123.881 120.570 -0.096 0.000 2.436 19 I HA 0.215 4.385 4.170 0.000 0.000 0.289 19 I C -0.602 175.415 176.117 -0.166 0.000 1.010 19 I CA -0.742 60.485 61.300 -0.121 0.000 1.098 19 I CB 2.320 40.226 38.000 -0.157 0.000 1.266 19 I HN 0.543 nan 8.210 nan 0.000 0.434 20 T N 6.913 121.386 114.554 -0.136 0.000 2.807 20 T HA 0.611 4.961 4.350 0.000 0.000 0.279 20 T C -0.339 174.279 174.700 -0.136 0.000 0.993 20 T CA -0.527 61.480 62.100 -0.154 0.000 0.970 20 T CB 1.303 70.109 68.868 -0.103 0.000 0.950 20 T HN 0.272 nan 8.240 nan 0.000 0.441 21 L N 2.976 124.086 121.223 -0.189 0.000 2.313 21 L HA 0.493 4.833 4.340 0.000 0.000 0.283 21 L C 0.293 177.217 176.870 0.090 0.000 1.013 21 L CA -0.848 53.945 54.840 -0.078 0.000 0.816 21 L CB 1.636 43.579 42.059 -0.193 0.000 1.236 21 L HN 0.571 nan 8.230 nan 0.000 0.419 22 E N 1.954 122.253 120.200 0.164 0.000 2.259 22 E HA 0.289 4.639 4.350 0.000 0.000 0.281 22 E C -1.066 175.724 176.600 0.317 0.000 1.027 22 E CA -0.332 56.199 56.400 0.219 0.000 0.838 22 E CB 1.963 31.753 29.700 0.151 0.000 1.066 22 E HN 0.451 nan 8.360 nan 0.000 0.401 23 c N 3.163 121.972 118.600 0.350 0.000 2.364 23 c HA 0.586 5.156 4.570 0.000 0.000 0.324 23 c C -0.759 173.472 174.090 0.236 0.000 1.234 23 c CA -0.252 56.223 56.329 0.242 0.000 1.417 23 c CB -0.038 42.532 42.510 0.099 0.000 2.101 23 c HN 0.696 nan 8.230 nan 0.000 0.466 24 S N 4.555 120.363 115.700 0.179 0.000 2.548 24 S HA 0.764 5.234 4.470 0.000 0.000 0.286 24 S C -1.443 173.208 174.600 0.085 0.000 1.098 24 S CA -0.477 57.774 58.200 0.085 0.000 0.930 24 S CB 1.802 65.066 63.200 0.108 0.000 1.070 24 S HN 0.888 nan 8.310 nan 0.000 0.480 25 Q N 1.466 121.249 119.800 -0.028 0.000 2.280 25 Q HA 0.268 4.608 4.340 0.000 0.000 0.259 25 Q C -1.011 174.926 176.000 -0.105 0.000 0.964 25 Q CA -0.466 55.292 55.803 -0.075 0.000 0.844 25 Q CB 1.487 30.169 28.738 -0.094 0.000 1.334 25 Q HN 0.823 nan 8.270 nan 0.000 0.423 26 T N 1.149 115.651 114.554 -0.087 0.000 3.176 26 T HA 0.271 4.621 4.350 0.000 0.000 0.263 26 T C 1.215 175.822 174.700 -0.155 0.000 1.021 26 T CA -0.126 61.927 62.100 -0.078 0.000 0.905 26 T CB -0.150 68.730 68.868 0.020 0.000 1.057 26 T HN 0.560 nan 8.240 nan 0.000 0.558 27 M N 1.205 120.627 119.600 -0.297 0.000 2.541 27 M HA 0.296 4.776 4.480 0.000 0.000 0.252 27 M C 1.683 177.791 176.300 -0.321 0.000 1.125 27 M CA 0.640 55.672 55.300 -0.447 0.000 1.091 27 M CB 0.145 32.158 32.600 -0.978 0.000 1.420 27 M HN 0.551 nan 8.290 nan 0.000 0.486 28 G N 1.123 109.807 108.800 -0.193 0.000 2.182 28 G HA2 -0.238 3.722 3.960 0.000 0.000 0.248 28 G HA3 -0.238 3.722 3.960 0.000 0.000 0.248 28 G C -0.446 174.516 174.900 0.103 0.000 1.042 28 G CA -0.275 44.803 45.100 -0.036 0.000 0.775 28 G HN 0.623 nan 8.290 nan 0.000 0.501 29 H N -0.272 118.801 119.070 0.004 0.000 2.502 29 H HA 0.321 4.877 4.556 0.000 0.000 0.327 29 H C 0.627 175.947 175.328 -0.014 0.000 1.099 29 H CA -0.791 55.274 56.048 0.028 0.000 1.323 29 H CB 1.441 31.232 29.762 0.049 0.000 1.450 29 H HN 0.090 nan 8.280 nan 0.000 0.502 30 D N 1.854 122.325 120.400 0.118 0.000 2.201 30 D HA -0.067 4.573 4.640 0.000 0.000 0.209 30 D C 0.554 176.803 176.300 -0.086 0.000 0.961 30 D CA 1.016 55.024 54.000 0.013 0.000 0.861 30 D CB 0.395 41.214 40.800 0.032 0.000 0.997 30 D HN 0.393 nan 8.370 nan 0.000 0.486 31 K N 0.724 121.066 120.400 -0.097 0.000 2.297 31 K HA 0.307 4.627 4.320 0.000 0.000 0.286 31 K C -0.394 175.968 176.600 -0.397 0.000 1.053 31 K CA 0.092 56.210 56.287 -0.282 0.000 0.940 31 K CB 0.692 33.039 32.500 -0.256 0.000 1.019 31 K HN -0.087 nan 8.250 nan 0.000 0.475 32 M N 3.438 122.646 119.600 -0.653 0.000 2.593 32 M HA 0.399 4.879 4.480 0.000 0.000 0.290 32 M C -1.524 174.437 176.300 -0.566 0.000 1.244 32 M CA -0.917 54.051 55.300 -0.552 0.000 0.857 32 M CB 2.029 34.282 32.600 -0.578 0.000 1.738 32 M HN 0.478 nan 8.290 nan 0.000 0.461 33 Y N -1.052 119.279 120.300 0.052 0.000 2.562 33 Y HA 0.537 5.087 4.550 -0.000 0.000 0.345 33 Y C -1.486 174.417 175.900 0.005 0.000 1.045 33 Y CA -0.878 57.269 58.100 0.078 0.000 1.028 33 Y CB 1.500 39.870 38.460 -0.151 0.000 1.297 33 Y HN 0.630 nan 8.280 nan 0.000 0.463 34 W N 1.577 122.987 121.300 0.182 0.000 2.656 34 W HA 0.658 5.318 4.660 0.000 0.000 0.327 34 W C -1.514 174.946 176.519 -0.098 0.000 1.041 34 W CA -0.642 56.762 57.345 0.098 0.000 1.229 34 W CB 1.414 30.931 29.460 0.094 0.000 1.397 34 W HN 0.370 nan 8.180 nan 0.000 0.479 35 Y N 1.555 122.170 120.300 0.526 0.000 2.485 35 Y HA 0.377 4.927 4.550 -0.000 0.000 0.345 35 Y C 0.053 176.148 175.900 0.325 0.000 0.998 35 Y CA -1.184 57.135 58.100 0.365 0.000 1.059 35 Y CB 2.085 40.714 38.460 0.281 0.000 1.234 35 Y HN 0.215 nan 8.280 nan 0.000 0.461 36 Q N 2.772 122.783 119.800 0.351 0.000 2.316 36 Q HA 0.376 4.716 4.340 0.000 0.000 0.264 36 Q C -1.582 174.462 176.000 0.074 0.000 0.987 36 Q CA -0.787 55.056 55.803 0.067 0.000 0.852 36 Q CB 1.974 30.727 28.738 0.024 0.000 1.287 36 Q HN 0.818 nan 8.270 nan 0.000 0.448 37 Q N 3.506 123.268 119.800 -0.063 0.000 2.269 37 Q HA 0.258 4.598 4.340 0.000 0.000 0.263 37 Q C -1.512 174.446 176.000 -0.070 0.000 0.983 37 Q CA -0.613 55.165 55.803 -0.043 0.000 0.777 37 Q CB 1.517 30.218 28.738 -0.062 0.000 1.273 37 Q HN 0.625 nan 8.270 nan 0.000 0.440 38 D N 5.036 125.421 120.400 -0.025 0.000 2.264 38 D HA 0.239 4.879 4.640 0.000 0.000 0.249 38 D C -2.287 174.001 176.300 -0.020 0.000 1.070 38 D CA -1.308 52.682 54.000 -0.016 0.000 0.912 38 D CB 1.130 41.942 40.800 0.019 0.000 1.193 38 D HN 0.356 nan 8.370 nan 0.000 0.427 39 P HA -0.090 nan 4.420 nan 0.000 0.252 39 P C 0.951 178.244 177.300 -0.011 0.000 1.136 39 P CA 0.993 64.087 63.100 -0.009 0.000 0.778 39 P CB -0.079 31.629 31.700 0.013 0.000 0.722 40 G N 2.027 110.811 108.800 -0.028 0.000 2.212 40 G HA2 -0.258 3.702 3.960 0.000 0.000 0.266 40 G HA3 -0.258 3.702 3.960 0.000 0.000 0.266 40 G C 0.236 175.113 174.900 -0.039 0.000 0.978 40 G CA 0.051 45.133 45.100 -0.031 0.000 0.632 40 G HN 0.416 nan 8.290 nan 0.000 0.537 41 M N 0.787 120.363 119.600 -0.041 0.000 2.527 41 M HA 0.480 4.960 4.480 0.000 0.000 0.283 41 M C 0.900 177.138 176.300 -0.104 0.000 1.188 41 M CA -0.833 54.441 55.300 -0.044 0.000 0.941 41 M CB 0.442 33.044 32.600 0.003 0.000 1.498 41 M HN 0.472 nan 8.290 nan 0.000 0.510 42 E N 0.500 120.605 120.200 -0.159 0.000 2.369 42 E HA 0.458 4.808 4.350 0.000 0.000 0.255 42 E C -1.126 175.266 176.600 -0.348 0.000 1.172 42 E CA -0.599 55.640 56.400 -0.269 0.000 0.932 42 E CB 0.482 29.994 29.700 -0.314 0.000 1.040 42 E HN 0.457 nan 8.360 nan 0.000 0.454 43 L N 1.897 122.928 121.223 -0.321 0.000 2.281 43 L HA 0.228 4.568 4.340 0.000 0.000 0.285 43 L C -0.383 176.408 176.870 -0.132 0.000 1.074 43 L CA -0.079 54.630 54.840 -0.217 0.000 0.817 43 L CB 0.177 42.017 42.059 -0.365 0.000 1.168 43 L HN 0.511 nan 8.230 nan 0.000 0.434 44 H N 3.441 122.651 119.070 0.232 0.000 2.459 44 H HA 0.345 4.901 4.556 0.000 0.000 0.332 44 H C -0.411 175.119 175.328 0.337 0.000 1.094 44 H CA -0.739 55.450 56.048 0.235 0.000 1.224 44 H CB 1.739 31.574 29.762 0.122 0.000 1.449 44 H HN 0.429 nan 8.280 nan 0.000 0.484 45 L N 5.447 126.884 121.223 0.356 0.000 2.418 45 L HA 0.075 4.415 4.340 0.000 0.000 0.274 45 L C 0.824 177.728 176.870 0.056 0.000 1.135 45 L CA 0.256 55.127 54.840 0.052 0.000 0.870 45 L CB 0.244 42.328 42.059 0.042 0.000 1.154 45 L HN 0.818 nan 8.230 nan 0.000 0.462 46 I N 0.867 121.441 120.570 0.006 0.000 3.445 46 I HA 0.210 4.380 4.170 0.000 0.000 0.288 46 I C 0.308 176.164 176.117 -0.434 0.000 1.198 46 I CA -0.135 61.069 61.300 -0.160 0.000 1.417 46 I CB 0.353 38.287 38.000 -0.110 0.000 1.205 46 I HN 0.485 nan 8.210 nan 0.000 0.448 47 H N 0.554 119.734 119.070 0.184 0.000 3.012 47 H HA 0.513 5.069 4.556 0.000 0.000 0.367 47 H C -1.755 173.792 175.328 0.364 0.000 1.211 47 H CA -0.530 55.650 56.048 0.220 0.000 1.139 47 H CB 2.290 32.139 29.762 0.146 0.000 1.838 47 H HN 0.215 nan 8.280 nan 0.000 0.550 48 Y N -0.904 119.547 120.300 0.252 0.000 2.677 48 Y HA 0.682 5.232 4.550 0.000 0.000 0.334 48 Y C -1.003 174.831 175.900 -0.111 0.000 1.154 48 Y CA -0.959 57.155 58.100 0.023 0.000 1.070 48 Y CB 2.005 40.340 38.460 -0.207 0.000 1.294 48 Y HN 0.523 nan 8.280 nan 0.000 0.475 49 S N 0.035 115.487 115.700 -0.412 0.000 2.543 49 S HA 0.390 4.860 4.470 0.000 0.000 0.271 49 S C -1.457 172.826 174.600 -0.527 0.000 1.148 49 S CA -0.610 57.272 58.200 -0.530 0.000 0.914 49 S CB 0.617 63.352 63.200 -0.775 0.000 1.096 49 S HN 0.760 nan 8.310 nan 0.000 0.471 50 Y N 2.895 123.077 120.300 -0.198 0.000 2.462 50 Y HA 0.476 5.027 4.550 0.000 0.000 0.261 50 Y C 1.552 177.365 175.900 -0.144 0.000 1.146 50 Y CA 0.611 58.625 58.100 -0.144 0.000 1.283 50 Y CB 0.930 39.340 38.460 -0.083 0.000 1.090 50 Y HN 0.971 nan 8.280 nan 0.000 0.526 51 G N -0.419 108.349 108.800 -0.053 0.000 2.345 51 G HA2 0.203 4.163 3.960 0.000 0.000 0.285 51 G HA3 0.203 4.163 3.960 0.000 0.000 0.285 51 G C -1.403 173.456 174.900 -0.067 0.000 1.297 51 G CA -0.622 44.445 45.100 -0.054 0.000 0.875 51 G HN 0.170 nan 8.290 nan 0.000 0.506 52 V N -0.335 119.559 119.914 -0.033 0.000 2.599 52 V HA 0.412 4.532 4.120 0.000 0.000 0.300 52 V C 0.999 177.090 176.094 -0.004 0.000 1.034 52 V CA 1.031 63.322 62.300 -0.014 0.000 1.115 52 V CB 0.463 32.290 31.823 0.006 0.000 0.934 52 V HN 1.350 nan 8.190 nan 0.000 0.485 53 N N 1.780 120.483 118.700 0.006 0.000 2.800 53 N HA -0.187 4.553 4.740 0.000 0.000 0.250 53 N C 0.314 175.826 175.510 0.003 0.000 1.078 53 N CA 1.414 54.470 53.050 0.011 0.000 0.804 53 N CB -1.403 37.090 38.487 0.010 0.000 1.135 53 N HN 1.130 nan 8.380 nan 0.000 0.565 54 S N 0.824 116.517 115.700 -0.012 0.000 2.420 54 S HA 0.472 4.943 4.470 0.000 0.000 0.313 54 S C 0.161 174.731 174.600 -0.049 0.000 1.079 54 S CA 0.006 58.193 58.200 -0.022 0.000 1.104 54 S CB 0.624 63.828 63.200 0.007 0.000 0.969 54 S HN 0.256 nan 8.310 nan 0.000 0.471 55 T N 2.450 116.985 114.554 -0.032 0.000 2.991 55 T HA 0.507 4.857 4.350 0.000 0.000 0.347 55 T C -1.027 173.626 174.700 -0.078 0.000 1.122 55 T CA -0.882 61.217 62.100 -0.002 0.000 1.062 55 T CB 0.863 69.754 68.868 0.038 0.000 1.043 55 T HN 0.458 nan 8.240 nan 0.000 0.491 56 E N 2.585 122.631 120.200 -0.257 0.000 2.179 56 E HA 0.373 4.723 4.350 0.000 0.000 0.275 56 E C -0.053 176.437 176.600 -0.184 0.000 0.945 56 E CA -0.810 55.361 56.400 -0.381 0.000 0.792 56 E CB 1.693 30.837 29.700 -0.926 0.000 1.125 56 E HN 0.574 nan 8.360 nan 0.000 0.397 57 K N 0.981 121.381 120.400 0.000 0.000 2.355 57 K HA 0.296 4.616 4.320 0.000 0.000 0.270 57 K C 0.628 177.310 176.600 0.136 0.000 1.003 57 K CA -0.079 56.252 56.287 0.073 0.000 0.957 57 K CB 0.752 33.283 32.500 0.052 0.000 0.939 57 K HN 0.569 nan 8.250 nan 0.000 0.482 58 G N 1.000 109.844 108.800 0.074 0.000 2.535 58 G HA2 0.056 4.016 3.960 0.000 0.000 0.303 58 G HA3 0.056 4.016 3.960 0.000 0.000 0.303 58 G C 0.287 175.233 174.900 0.076 0.000 1.237 58 G CA -0.512 44.673 45.100 0.143 0.000 0.986 58 G HN 0.679 nan 8.290 nan 0.000 0.494 59 D N -1.048 119.402 120.400 0.083 0.000 2.117 59 D HA -0.116 4.524 4.640 0.000 0.000 0.197 59 D C 1.238 177.558 176.300 0.033 0.000 0.987 59 D CA 0.282 54.321 54.000 0.065 0.000 0.829 59 D CB -0.100 40.746 40.800 0.077 0.000 0.961 59 D HN 0.206 nan 8.370 nan 0.000 0.460 60 L N 0.731 121.969 121.223 0.024 0.000 2.367 60 L HA 0.232 4.572 4.340 0.000 0.000 0.275 60 L C 0.072 176.919 176.870 -0.039 0.000 1.129 60 L CA -0.261 54.561 54.840 -0.029 0.000 0.839 60 L CB 1.253 43.274 42.059 -0.065 0.000 1.133 60 L HN -0.047 nan 8.230 nan 0.000 0.453 61 S N 3.261 118.940 115.700 -0.034 0.000 2.549 61 S HA 0.479 4.949 4.470 0.000 0.000 0.279 61 S C -0.239 174.355 174.600 -0.010 0.000 1.321 61 S CA -0.186 58.001 58.200 -0.021 0.000 1.054 61 S CB 0.304 63.501 63.200 -0.005 0.000 0.899 61 S HN 0.819 nan 8.310 nan 0.000 0.497 62 S N 2.837 118.533 115.700 -0.007 0.000 2.536 62 S HA 0.383 4.854 4.470 0.000 0.000 0.271 62 S C -0.698 173.939 174.600 0.061 0.000 1.134 62 S CA -0.793 57.429 58.200 0.037 0.000 0.897 62 S CB 1.170 64.371 63.200 0.002 0.000 1.094 62 S HN 0.853 nan 8.310 nan 0.000 0.473 66 T N -1.130 113.270 114.554 -0.256 0.000 2.906 66 T HA 0.884 5.234 4.350 0.000 0.000 0.295 66 T C 0.066 174.409 174.700 -0.594 0.000 1.075 66 T CA -0.275 61.592 62.100 -0.388 0.000 1.005 66 T CB 0.961 69.705 68.868 -0.206 0.000 1.136 66 T HN 2.024 nan 8.240 nan 0.000 0.498 67 V N -1.481 118.060 119.914 -0.622 0.000 3.181 67 V HA 1.008 5.128 4.120 0.000 0.000 0.314 67 V C -0.199 175.779 176.094 -0.193 0.000 1.173 67 V CA -0.890 61.107 62.300 -0.506 0.000 1.052 67 V CB 1.364 32.795 31.823 -0.654 0.000 1.123 67 V HN 1.289 nan 8.190 nan 0.000 0.454 68 S N 0.291 115.963 115.700 -0.046 0.000 2.537 68 S HA 0.763 5.233 4.470 0.000 0.000 0.270 68 S C -1.009 173.751 174.600 0.268 0.000 1.142 68 S CA -0.717 57.531 58.200 0.080 0.000 0.870 68 S CB 1.976 65.184 63.200 0.014 0.000 1.112 68 S HN 1.097 nan 8.310 nan 0.000 0.466 69 R N 4.014 124.636 120.500 0.202 0.000 2.718 69 R HA 0.414 4.754 4.340 0.000 0.000 0.266 69 R C 0.767 177.123 176.300 0.093 0.000 1.776 69 R CA -0.101 56.108 56.100 0.181 0.000 1.567 69 R CB -0.402 29.944 30.300 0.077 0.000 1.336 69 R HN 0.788 nan 8.270 nan 0.000 0.619 70 I N -2.106 118.522 120.570 0.097 0.000 2.480 70 I HA 0.308 4.479 4.170 0.000 0.000 0.251 70 I C 0.408 176.566 176.117 0.068 0.000 1.124 70 I CA 0.115 61.453 61.300 0.064 0.000 1.444 70 I CB 0.172 38.200 38.000 0.047 0.000 1.098 70 I HN 0.049 nan 8.210 nan 0.000 0.428 71 R N 0.496 121.059 120.500 0.105 0.000 2.732 71 R HA 0.419 4.759 4.340 0.000 0.000 0.278 71 R C 1.004 177.351 176.300 0.078 0.000 0.976 71 R CA -0.070 56.092 56.100 0.104 0.000 0.963 71 R CB 1.604 32.007 30.300 0.172 0.000 1.150 71 R HN -0.037 nan 8.270 nan 0.000 0.478 72 T N 0.303 114.876 114.554 0.033 0.000 2.684 72 T HA -0.215 4.136 4.350 0.000 0.000 0.267 72 T C 1.343 176.024 174.700 -0.031 0.000 1.036 72 T CA 1.675 63.770 62.100 -0.008 0.000 1.148 72 T CB -0.103 68.758 68.868 -0.011 0.000 0.863 72 T HN 0.637 nan 8.240 nan 0.000 0.436 73 E N 0.192 120.357 120.200 -0.059 0.000 2.204 73 E HA -0.128 4.222 4.350 0.000 0.000 0.195 73 E C 0.264 176.662 176.600 -0.338 0.000 0.990 73 E CA 0.751 57.017 56.400 -0.224 0.000 0.821 73 E CB 0.159 29.669 29.700 -0.318 0.000 0.750 73 E HN 0.576 nan 8.360 nan 0.000 0.477 74 H N -1.561 117.564 119.070 0.093 0.000 2.621 74 H HA 0.264 4.820 4.556 0.000 0.000 0.360 74 H C -1.214 174.275 175.328 0.268 0.000 1.163 74 H CA -0.539 55.602 56.048 0.153 0.000 1.194 74 H CB 1.351 31.185 29.762 0.120 0.000 1.649 74 H HN 0.059 nan 8.280 nan 0.000 0.532 75 F N 2.886 122.972 119.950 0.228 0.000 2.824 75 F HA 0.219 4.746 4.527 0.000 0.000 0.368 75 F C -2.936 173.100 175.800 0.394 0.000 1.398 75 F CA -1.796 56.341 58.000 0.229 0.000 1.142 75 F CB 1.260 40.349 39.000 0.147 0.000 1.997 75 F HN 0.268 nan 8.300 nan 0.000 0.598 76 P HA 0.241 nan 4.420 nan 0.000 0.278 76 P C -0.959 176.208 177.300 -0.223 0.000 1.238 76 P CA -0.182 62.971 63.100 0.087 0.000 0.794 76 P CB 2.034 33.755 31.700 0.036 0.000 0.955 77 L N 2.368 123.313 121.223 -0.464 0.000 2.331 77 L HA 0.626 4.966 4.340 0.000 0.000 0.275 77 L C -0.607 175.927 176.870 -0.559 0.000 1.022 77 L CA -0.002 54.333 54.840 -0.841 0.000 0.812 77 L CB 1.407 42.468 42.059 -1.664 0.000 1.257 77 L HN 0.341 nan 8.230 nan 0.000 0.435 78 T N 5.092 119.352 114.554 -0.489 0.000 2.881 78 T HA 0.475 4.825 4.350 0.000 0.000 0.290 78 T C -0.938 173.562 174.700 -0.334 0.000 1.000 78 T CA -0.522 61.370 62.100 -0.346 0.000 0.978 78 T CB 1.562 70.284 68.868 -0.244 0.000 0.997 78 T HN 0.212 nan 8.240 nan 0.000 0.443 79 L N 3.636 124.669 121.223 -0.315 0.000 2.276 79 L HA 0.391 4.731 4.340 0.000 0.000 0.286 79 L C 1.354 178.122 176.870 -0.171 0.000 1.024 79 L CA -0.269 54.398 54.840 -0.289 0.000 0.826 79 L CB 1.346 43.166 42.059 -0.398 0.000 1.211 79 L HN 0.723 nan 8.230 nan 0.000 0.422 80 E N 1.287 121.416 120.200 -0.119 0.000 2.106 80 E HA -0.068 4.282 4.350 0.000 0.000 0.192 80 E C 0.392 176.972 176.600 -0.033 0.000 0.984 80 E CA 0.678 57.037 56.400 -0.069 0.000 0.806 80 E CB 0.504 30.174 29.700 -0.050 0.000 0.750 80 E HN 0.408 nan 8.360 nan 0.000 0.458 81 S N -0.304 115.391 115.700 -0.007 0.000 2.789 81 S HA 0.532 5.002 4.470 0.000 0.000 0.286 81 S C -0.901 173.763 174.600 0.105 0.000 1.153 81 S CA -0.499 57.723 58.200 0.038 0.000 1.084 81 S CB 0.912 64.138 63.200 0.043 0.000 1.036 81 S HN 0.175 nan 8.310 nan 0.000 0.484 82 A N 5.181 128.064 122.820 0.105 0.000 2.454 82 A HA 0.600 4.920 4.320 0.000 0.000 0.260 82 A C 0.266 177.972 177.584 0.204 0.000 1.106 82 A CA -0.105 52.055 52.037 0.204 0.000 0.780 82 A CB 0.184 19.256 19.000 0.119 0.000 1.044 82 A HN 0.857 nan 8.150 nan 0.000 0.498 83 R N 2.829 123.481 120.500 0.253 0.000 2.711 83 R HA 0.396 4.736 4.340 0.000 0.000 0.284 83 R C -2.193 174.093 176.300 -0.022 0.000 0.968 83 R CA -1.930 54.157 56.100 -0.022 0.000 0.924 83 R CB 1.193 31.340 30.300 -0.256 0.000 1.162 83 R HN 0.355 nan 8.270 nan 0.000 0.465 84 P HA -0.247 nan 4.420 nan 0.000 0.218 84 P C 1.143 178.463 177.300 0.033 0.000 1.146 84 P CA 1.498 64.630 63.100 0.054 0.000 0.813 84 P CB 0.197 31.929 31.700 0.053 0.000 0.778 85 S N -1.758 113.902 115.700 -0.068 0.000 2.419 85 S HA -0.214 4.256 4.470 0.000 0.000 0.233 85 S C 1.809 176.405 174.600 -0.006 0.000 1.016 85 S CA 0.988 59.144 58.200 -0.074 0.000 0.974 85 S CB -1.426 61.684 63.200 -0.151 0.000 0.786 85 S HN 0.237 nan 8.310 nan 0.000 0.492 86 H N 1.662 120.805 119.070 0.123 0.000 2.521 86 H HA 0.136 4.692 4.556 0.000 0.000 0.286 86 H C 0.341 175.821 175.328 0.253 0.000 1.034 86 H CA 0.938 57.099 56.048 0.190 0.000 1.278 86 H CB -1.083 28.761 29.762 0.138 0.000 1.386 86 H HN 0.373 nan 8.280 nan 0.000 0.567 87 T N 1.601 116.321 114.554 0.277 0.000 2.738 87 T HA 0.187 4.537 4.350 0.000 0.000 0.277 87 T C 0.615 175.421 174.700 0.176 0.000 0.981 87 T CA 0.569 62.809 62.100 0.234 0.000 1.211 87 T CB 0.182 69.162 68.868 0.187 0.000 0.932 87 T HN 0.287 nan 8.240 nan 0.000 0.522 88 S N 2.181 117.976 115.700 0.158 0.000 2.654 88 S HA 0.362 4.833 4.470 0.000 0.000 0.267 88 S C -2.103 172.449 174.600 -0.081 0.000 1.151 88 S CA -0.932 57.248 58.200 -0.033 0.000 0.873 88 S CB 1.202 64.272 63.200 -0.218 0.000 1.181 88 S HN 0.737 nan 8.310 nan 0.000 0.489 89 Q N 0.738 120.408 119.800 -0.217 0.000 2.316 89 Q HA 0.540 4.881 4.340 0.000 0.000 0.264 89 Q C -2.083 173.777 176.000 -0.235 0.000 0.987 89 Q CA -0.495 55.233 55.803 -0.125 0.000 0.852 89 Q CB 1.049 29.743 28.738 -0.073 0.000 1.287 89 Q HN 0.671 nan 8.270 nan 0.000 0.448 90 Y N 3.756 124.157 120.300 0.168 0.000 2.356 90 Y HA 0.392 4.942 4.550 0.000 0.000 0.334 90 Y C -0.603 175.561 175.900 0.439 0.000 0.958 90 Y CA -0.561 57.738 58.100 0.331 0.000 1.196 90 Y CB 1.196 39.828 38.460 0.286 0.000 1.137 90 Y HN 0.499 nan 8.280 nan 0.000 0.485 91 L N 3.793 125.332 121.223 0.526 0.000 2.296 91 L HA 0.485 4.825 4.340 0.000 0.000 0.286 91 L C -0.286 176.713 176.870 0.216 0.000 1.023 91 L CA -0.536 54.523 54.840 0.365 0.000 0.812 91 L CB 1.217 43.491 42.059 0.358 0.000 1.223 91 L HN 0.690 nan 8.230 nan 0.000 0.421 92 c N 3.484 121.957 118.600 -0.212 0.000 2.364 92 c HA 0.946 5.516 4.570 0.000 0.000 0.356 92 c C 0.320 174.265 174.090 -0.241 0.000 1.201 92 c CA -0.196 55.753 56.329 -0.633 0.000 2.227 92 c CB 0.584 42.551 42.510 -0.906 0.000 2.387 92 c HN 0.947 nan 8.230 nan 0.000 0.546 93 A N 2.803 125.490 122.820 -0.222 0.000 2.602 93 A HA 0.919 5.239 4.320 0.000 0.000 0.290 93 A C -0.740 176.884 177.584 0.067 0.000 1.114 93 A CA 0.061 51.948 52.037 -0.250 0.000 0.683 93 A CB 1.415 19.949 19.000 -0.777 0.000 1.281 93 A HN 1.814 nan 8.150 nan 0.000 0.416 94 S N -0.434 115.331 115.700 0.107 0.000 2.550 94 S HA 0.832 5.302 4.470 0.000 0.000 0.270 94 S C -0.768 173.990 174.600 0.262 0.000 1.145 94 S CA 0.112 58.451 58.200 0.230 0.000 0.852 94 S CB 1.342 64.670 63.200 0.212 0.000 1.119 94 S HN 2.163 nan 8.310 nan 0.000 0.465 95 S N 0.432 116.250 115.700 0.197 0.000 2.521 95 S HA 0.950 5.420 4.470 0.000 0.000 0.295 95 S C -0.020 174.468 174.600 -0.186 0.000 1.098 95 S CA -0.456 57.767 58.200 0.039 0.000 0.999 95 S CB 1.233 64.522 63.200 0.149 0.000 1.034 95 S HN 1.664 nan 8.310 nan 0.000 0.483 96 G N 1.290 109.820 108.800 -0.449 0.000 2.725 96 G HA2 0.644 4.604 3.960 0.000 0.000 0.288 96 G HA3 0.644 4.604 3.960 0.000 0.000 0.288 96 G C -0.613 174.142 174.900 -0.243 0.000 1.399 96 G CA -1.221 43.639 45.100 -0.399 0.000 0.859 96 G HN 1.170 nan 8.290 nan 0.000 0.479 97 L N -1.229 119.704 121.223 -0.483 0.000 2.466 97 L HA 0.611 4.952 4.340 0.000 0.000 0.257 97 L C 1.400 178.151 176.870 -0.198 0.000 1.189 97 L CA -0.971 53.511 54.840 -0.598 0.000 0.813 97 L CB 1.156 42.752 42.059 -0.773 0.000 1.118 97 L HN 0.643 nan 8.230 nan 0.000 0.471 98 R N -0.382 120.029 120.500 -0.149 0.000 2.056 98 R HA 0.062 4.402 4.340 0.000 0.000 0.215 98 R C -0.292 175.981 176.300 -0.045 0.000 1.205 98 R CA 0.548 56.624 56.100 -0.039 0.000 1.020 98 R CB 0.055 30.350 30.300 -0.008 0.000 0.911 98 R HN 1.059 nan 8.270 nan 0.000 0.451 106 Q N 2.633 122.202 119.800 -0.386 0.000 2.259 106 Q HA 0.425 4.765 4.340 0.000 0.000 0.249 106 Q C -1.503 174.174 176.000 -0.539 0.000 0.914 106 Q CA -0.346 55.248 55.803 -0.348 0.000 0.904 106 Q CB 0.787 29.368 28.738 -0.263 0.000 1.213 106 Q HN 0.474 nan 8.270 nan 0.000 0.428 107 Y N 1.792 122.059 120.300 -0.055 0.000 2.442 107 Y HA 0.433 4.983 4.550 0.000 0.000 0.344 107 Y C -1.035 174.795 175.900 -0.118 0.000 0.976 107 Y CA -0.783 57.325 58.100 0.014 0.000 1.040 107 Y CB 1.304 39.791 38.460 0.046 0.000 1.228 107 Y HN 0.509 nan 8.280 nan 0.000 0.451 108 F N 0.932 120.939 119.950 0.094 0.000 2.458 108 F HA 0.694 5.221 4.527 0.000 0.000 0.330 108 F C 0.936 176.732 175.800 -0.007 0.000 1.082 108 F CA -0.798 57.212 58.000 0.018 0.000 0.995 108 F CB 1.457 40.431 39.000 -0.044 0.000 1.170 108 F HN 0.586 nan 8.300 nan 0.000 0.478 109 G N 1.516 110.388 108.800 0.119 0.000 2.580 109 G HA2 0.366 4.326 3.960 0.000 0.000 0.278 109 G HA3 0.366 4.326 3.960 0.000 0.000 0.278 109 G C -2.036 172.902 174.900 0.063 0.000 1.212 109 G CA -1.156 43.967 45.100 0.037 0.000 0.939 109 G HN 0.437 nan 8.290 nan 0.000 0.513 110 P HA 0.145 nan 4.420 nan 0.000 0.218 110 P C 0.872 178.167 177.300 -0.008 0.000 1.149 110 P CA 1.573 64.678 63.100 0.007 0.000 0.817 110 P CB 0.064 31.764 31.700 -0.000 0.000 0.785 111 G N -2.336 106.476 108.800 0.020 0.000 2.515 111 G HA2 0.031 3.992 3.960 0.000 0.000 0.686 111 G HA3 0.031 3.992 3.960 0.000 0.000 0.686 111 G C -1.041 173.858 174.900 -0.002 0.000 1.274 111 G CA -0.798 44.327 45.100 0.042 0.000 0.874 111 G HN -0.002 nan 8.290 nan 0.000 0.631 112 T N 1.222 115.825 114.554 0.081 0.000 2.864 112 T HA 0.510 4.860 4.350 0.000 0.000 0.299 112 T C 0.404 175.115 174.700 0.018 0.000 1.011 112 T CA -0.582 61.531 62.100 0.022 0.000 0.975 112 T CB 1.257 70.212 68.868 0.144 0.000 0.962 112 T HN 0.652 nan 8.240 nan 0.000 0.448 113 R N 3.147 123.527 120.500 -0.201 0.000 2.242 113 R HA 0.392 4.733 4.340 0.000 0.000 0.334 113 R C -0.863 175.438 176.300 0.002 0.000 1.071 113 R CA -0.584 55.419 56.100 -0.163 0.000 0.922 113 R CB 0.178 30.242 30.300 -0.392 0.000 1.023 113 R HN 0.364 nan 8.270 nan 0.000 0.458 114 L N 3.502 124.826 121.223 0.169 0.000 2.322 114 L HA 0.469 4.809 4.340 0.000 0.000 0.281 114 L C -1.065 175.972 176.870 0.279 0.000 1.014 114 L CA 0.128 55.121 54.840 0.255 0.000 0.815 114 L CB 2.325 44.542 42.059 0.262 0.000 1.247 114 L HN 0.473 nan 8.230 nan 0.000 0.421 115 T N 4.562 119.294 114.554 0.297 0.000 2.840 115 T HA 0.500 4.850 4.350 0.000 0.000 0.287 115 T C -0.859 173.948 174.700 0.179 0.000 0.991 115 T CA -0.381 61.861 62.100 0.237 0.000 0.964 115 T CB 1.394 70.393 68.868 0.219 0.000 0.954 115 T HN 0.346 nan 8.240 nan 0.000 0.438 116 V N 3.661 123.692 119.914 0.194 0.000 2.333 116 V HA 0.425 4.545 4.120 0.000 0.000 0.274 116 V C 0.807 177.019 176.094 0.196 0.000 1.028 116 V CA -0.540 61.865 62.300 0.175 0.000 0.851 116 V CB 1.121 33.046 31.823 0.170 0.000 1.000 116 V HN 0.940 nan 8.190 nan 0.000 0.456 117 T N 2.952 117.635 114.554 0.214 0.000 2.922 117 T HA 0.212 4.562 4.350 0.000 0.000 0.285 117 T C 1.247 176.043 174.700 0.161 0.000 1.005 117 T CA -0.509 61.745 62.100 0.258 0.000 1.061 117 T CB 1.108 70.206 68.868 0.384 0.000 1.007 117 T HN 0.765 nan 8.240 nan 0.000 0.502 118 E N 1.636 121.910 120.200 0.123 0.000 2.118 118 E HA -0.077 4.273 4.350 0.000 0.000 0.195 118 E C 0.394 177.035 176.600 0.070 0.000 0.992 118 E CA 1.228 57.673 56.400 0.075 0.000 0.804 118 E CB 0.183 29.909 29.700 0.042 0.000 0.741 118 E HN 0.652 nan 8.360 nan 0.000 0.458 119 D N -1.521 118.930 120.400 0.084 0.000 2.803 119 D HA 0.086 4.726 4.640 0.000 0.000 0.218 119 D C 0.727 177.104 176.300 0.128 0.000 1.245 119 D CA -0.354 53.694 54.000 0.080 0.000 0.821 119 D CB 1.310 42.134 40.800 0.041 0.000 1.626 119 D HN -0.142 nan 8.370 nan 0.000 0.487 120 L N 2.499 123.807 121.223 0.143 0.000 2.191 120 L HA -0.183 4.157 4.340 0.000 0.000 0.212 120 L C 2.235 179.296 176.870 0.319 0.000 1.103 120 L CA 1.246 56.227 54.840 0.235 0.000 0.769 120 L CB -0.256 41.960 42.059 0.263 0.000 0.908 120 L HN 0.414 nan 8.230 nan 0.000 0.438 121 K N -0.925 119.577 120.400 0.170 0.000 2.515 121 K HA -0.109 4.211 4.320 0.000 0.000 0.196 121 K C 1.367 178.047 176.600 0.133 0.000 1.038 121 K CA 1.043 57.403 56.287 0.122 0.000 0.967 121 K CB -0.280 32.176 32.500 -0.074 0.000 0.780 121 K HN 0.182 nan 8.250 nan 0.000 0.483 122 N N 0.752 119.549 118.700 0.160 0.000 2.512 122 N HA -0.024 4.716 4.740 0.000 0.000 0.183 122 N C -0.406 175.316 175.510 0.353 0.000 1.073 122 N CA 0.435 53.590 53.050 0.174 0.000 0.911 122 N CB 0.082 38.528 38.487 -0.068 0.000 0.964 122 N HN 0.053 nan 8.380 nan 0.000 0.447 123 V N 1.876 121.962 119.914 0.287 0.000 2.488 123 V HA 0.215 4.336 4.120 0.000 0.000 0.277 123 V C -0.322 175.752 176.094 -0.034 0.000 1.046 123 V CA 0.013 62.521 62.300 0.346 0.000 0.986 123 V CB -0.031 31.940 31.823 0.248 0.000 0.989 123 V HN -0.054 nan 8.190 nan 0.000 0.475 124 F N 5.734 125.847 119.950 0.271 0.000 2.569 124 F HA 0.545 5.072 4.527 0.000 0.000 0.312 124 F C -2.268 173.343 175.800 -0.315 0.000 1.109 124 F CA -2.239 55.789 58.000 0.048 0.000 0.919 124 F CB 2.715 41.762 39.000 0.078 0.000 1.211 124 F HN 0.314 nan 8.300 nan 0.000 0.446 125 P HA 0.207 nan 4.420 nan 0.000 0.274 125 P C -2.803 174.256 177.300 -0.401 0.000 1.237 125 P CA -1.556 60.972 63.100 -0.953 0.000 0.793 125 P CB 0.491 31.904 31.700 -0.478 0.000 0.977 126 P HA 0.330 nan 4.420 nan 0.000 0.281 126 P C -0.555 176.721 177.300 -0.040 0.000 1.249 126 P CA -0.214 62.859 63.100 -0.045 0.000 0.810 126 P CB 0.715 32.360 31.700 -0.092 0.000 1.008 127 E N 0.216 120.434 120.200 0.031 0.000 2.266 127 E HA 0.406 4.757 4.350 0.000 0.000 0.277 127 E C -0.686 175.930 176.600 0.027 0.000 1.018 127 E CA -0.530 55.880 56.400 0.016 0.000 0.840 127 E CB 0.882 30.599 29.700 0.028 0.000 1.082 127 E HN 0.115 nan 8.360 nan 0.000 0.395 128 V N 1.782 121.693 119.914 -0.004 0.000 2.487 128 V HA 0.793 4.913 4.120 0.000 0.000 0.298 128 V C -0.526 175.557 176.094 -0.017 0.000 1.028 128 V CA -0.841 61.455 62.300 -0.008 0.000 0.860 128 V CB 1.589 33.377 31.823 -0.057 0.000 0.991 128 V HN 0.748 nan 8.190 nan 0.000 0.427 129 A N 4.043 126.865 122.820 0.003 0.000 2.414 129 A HA 0.907 5.227 4.320 0.000 0.000 0.306 129 A C -1.078 176.463 177.584 -0.072 0.000 1.054 129 A CA -0.615 51.364 52.037 -0.097 0.000 0.724 129 A CB 2.009 20.888 19.000 -0.201 0.000 1.267 129 A HN 0.630 nan 8.150 nan 0.000 0.418 130 V N 1.891 121.722 119.914 -0.139 0.000 2.435 130 V HA 0.482 4.602 4.120 0.000 0.000 0.290 130 V C -1.115 174.886 176.094 -0.155 0.000 1.030 130 V CA -0.185 62.114 62.300 -0.001 0.000 0.881 130 V CB 1.081 32.949 31.823 0.074 0.000 0.983 130 V HN 0.686 nan 8.190 nan 0.000 0.445 131 F N 2.380 122.356 119.950 0.044 0.000 2.411 131 F HA 0.482 5.009 4.527 0.000 0.000 0.352 131 F C 0.626 176.386 175.800 -0.066 0.000 1.123 131 F CA -0.770 57.233 58.000 0.005 0.000 1.044 131 F CB 1.175 40.175 39.000 0.001 0.000 1.135 131 F HN 0.445 nan 8.300 nan 0.000 0.461 132 E N 4.374 124.602 120.200 0.046 0.000 2.392 132 E HA 0.163 4.513 4.350 0.000 0.000 0.264 132 E C -2.202 174.268 176.600 -0.216 0.000 1.024 132 E CA -1.295 55.032 56.400 -0.122 0.000 0.903 132 E CB 0.116 29.856 29.700 0.067 0.000 0.963 132 E HN 0.241 nan 8.360 nan 0.000 0.432 133 P HA -0.041 nan 4.420 nan 0.000 0.266 133 P C -0.747 176.432 177.300 -0.203 0.000 1.195 133 P CA 0.032 62.848 63.100 -0.474 0.000 0.768 133 P CB 0.738 31.890 31.700 -0.912 0.000 0.838 134 S N 1.604 117.234 115.700 -0.116 0.000 2.548 134 S HA 0.011 4.481 4.470 0.000 0.000 0.277 134 S C 1.291 175.892 174.600 0.002 0.000 1.315 134 S CA -0.400 57.781 58.200 -0.031 0.000 1.050 134 S CB 0.144 63.327 63.200 -0.028 0.000 0.918 134 S HN 0.448 nan 8.310 nan 0.000 0.497 135 E N 3.454 123.682 120.200 0.046 0.000 2.110 135 E HA -0.150 4.200 4.350 0.000 0.000 0.193 135 E C 2.030 178.665 176.600 0.058 0.000 0.988 135 E CA 1.264 57.708 56.400 0.074 0.000 0.804 135 E CB -0.278 29.471 29.700 0.082 0.000 0.745 135 E HN 0.837 nan 8.360 nan 0.000 0.458 136 A N 1.130 123.972 122.820 0.038 0.000 1.972 136 A HA -0.207 4.113 4.320 0.000 0.000 0.219 136 A C 2.027 179.638 177.584 0.045 0.000 1.169 136 A CA 1.573 53.630 52.037 0.034 0.000 0.635 136 A CB -0.414 18.591 19.000 0.008 0.000 0.810 136 A HN 0.325 nan 8.150 nan 0.000 0.446 137 E N -0.130 120.085 120.200 0.025 0.000 2.047 137 E HA -0.146 4.204 4.350 0.000 0.000 0.191 137 E C 1.859 178.494 176.600 0.058 0.000 0.987 137 E CA 1.152 57.569 56.400 0.029 0.000 0.799 137 E CB -0.193 29.493 29.700 -0.023 0.000 0.752 137 E HN 0.663 nan 8.360 nan 0.000 0.449 138 I N 1.302 121.903 120.570 0.051 0.000 2.226 138 I HA -0.273 3.897 4.170 0.000 0.000 0.245 138 I C 2.721 178.885 176.117 0.078 0.000 1.100 138 I CA 1.360 62.704 61.300 0.073 0.000 1.374 138 I CB -0.312 37.754 38.000 0.110 0.000 1.057 138 I HN 0.185 nan 8.210 nan 0.000 0.413 139 S N -0.512 115.239 115.700 0.085 0.000 2.399 139 S HA -0.284 4.186 4.470 0.000 0.000 0.231 139 S C 1.961 176.617 174.600 0.094 0.000 1.022 139 S CA 1.540 59.789 58.200 0.082 0.000 0.983 139 S CB -0.523 62.726 63.200 0.081 0.000 0.803 139 S HN 0.579 nan 8.310 nan 0.000 0.480 140 H N 1.301 120.379 119.070 0.013 0.000 2.451 140 H HA 0.157 4.713 4.556 0.000 0.000 0.294 140 H C 2.187 177.518 175.328 0.005 0.000 1.028 140 H CA 1.837 57.889 56.048 0.007 0.000 1.349 140 H CB 0.119 29.882 29.762 0.001 0.000 1.444 140 H HN 0.621 nan 8.280 nan 0.000 0.538 141 T N -3.565 111.020 114.554 0.052 0.000 2.969 141 T HA 0.078 4.428 4.350 0.000 0.000 0.250 141 T C 0.451 175.150 174.700 -0.000 0.000 1.021 141 T CA 0.067 62.169 62.100 0.004 0.000 1.003 141 T CB 0.394 69.295 68.868 0.055 0.000 1.040 141 T HN 0.209 nan 8.240 nan 0.000 0.492 142 Q N 0.574 120.388 119.800 0.024 0.000 2.487 142 Q HA -0.112 4.228 4.340 0.000 0.000 0.279 142 Q C -0.745 175.281 176.000 0.043 0.000 1.228 142 Q CA 1.001 56.827 55.803 0.038 0.000 0.873 142 Q CB -1.917 26.837 28.738 0.026 0.000 1.260 142 Q HN 0.702 nan 8.270 nan 0.000 0.471 143 K N -0.793 119.627 120.400 0.033 0.000 2.502 143 K HA 0.808 5.128 4.320 0.000 0.000 0.257 143 K C -0.980 175.606 176.600 -0.023 0.000 0.938 143 K CA -0.164 56.130 56.287 0.012 0.000 0.819 143 K CB 2.162 34.655 32.500 -0.011 0.000 1.333 143 K HN 0.112 nan 8.250 nan 0.000 0.434 144 A N 1.486 124.265 122.820 -0.069 0.000 2.319 144 A HA 0.514 4.835 4.320 0.000 0.000 0.310 144 A C -0.832 176.577 177.584 -0.291 0.000 1.152 144 A CA -0.575 51.333 52.037 -0.216 0.000 0.783 144 A CB 0.994 19.804 19.000 -0.317 0.000 1.184 144 A HN 0.524 nan 8.150 nan 0.000 0.474 145 T N 3.718 118.097 114.554 -0.293 0.000 2.756 145 T HA 0.489 4.839 4.350 0.000 0.000 0.290 145 T C -0.184 174.318 174.700 -0.330 0.000 0.985 145 T CA -0.106 61.826 62.100 -0.279 0.000 0.955 145 T CB 0.238 69.001 68.868 -0.176 0.000 0.930 145 T HN 0.409 nan 8.240 nan 0.000 0.451 146 L N 3.434 124.417 121.223 -0.399 0.000 2.371 146 L HA 0.510 4.850 4.340 0.000 0.000 0.272 146 L C -0.058 176.787 176.870 -0.042 0.000 1.124 146 L CA -0.407 54.260 54.840 -0.289 0.000 0.816 146 L CB 0.957 42.785 42.059 -0.384 0.000 1.129 146 L HN 0.348 nan 8.230 nan 0.000 0.448 147 V N 2.189 122.188 119.914 0.141 0.000 2.407 147 V HA 0.274 4.394 4.120 0.000 0.000 0.291 147 V C -0.351 175.982 176.094 0.398 0.000 1.018 147 V CA -0.675 61.769 62.300 0.240 0.000 0.842 147 V CB 1.676 33.544 31.823 0.076 0.000 0.996 147 V HN 0.902 nan 8.190 nan 0.000 0.426 148 c N 6.512 125.366 118.600 0.424 0.000 2.401 148 c HA 0.796 5.366 4.570 0.000 0.000 0.365 148 c C -0.307 173.897 174.090 0.190 0.000 1.250 148 c CA -0.349 56.111 56.329 0.219 0.000 2.131 148 c CB 0.500 42.937 42.510 -0.121 0.000 2.445 148 c HN 0.802 nan 8.230 nan 0.000 0.550 149 L N 5.511 126.855 121.223 0.200 0.000 2.471 149 L HA 0.592 4.933 4.340 0.000 0.000 0.263 149 L C 0.078 177.042 176.870 0.157 0.000 0.985 149 L CA 0.116 55.074 54.840 0.197 0.000 0.868 149 L CB 1.052 43.285 42.059 0.289 0.000 1.203 149 L HN 0.873 nan 8.230 nan 0.000 0.429 150 A N 2.839 125.745 122.820 0.143 0.000 2.320 150 A HA 0.775 5.095 4.320 0.000 0.000 0.287 150 A C 0.037 177.801 177.584 0.299 0.000 1.181 150 A CA 0.095 52.236 52.037 0.172 0.000 0.831 150 A CB 0.157 19.216 19.000 0.098 0.000 1.102 150 A HN 0.667 nan 8.150 nan 0.000 0.513 151 T N -1.067 113.640 114.554 0.256 0.000 2.906 151 T HA 0.666 5.016 4.350 0.000 0.000 0.295 151 T C 0.578 175.384 174.700 0.177 0.000 1.075 151 T CA -0.084 62.131 62.100 0.192 0.000 1.005 151 T CB 1.459 70.389 68.868 0.103 0.000 1.136 151 T HN 2.299 nan 8.240 nan 0.000 0.498 152 G N 1.232 110.055 108.800 0.039 0.000 2.198 152 G HA2 -0.139 3.821 3.960 0.000 0.000 0.257 152 G HA3 -0.139 3.821 3.960 0.000 0.000 0.257 152 G C -0.235 174.710 174.900 0.075 0.000 1.042 152 G CA 0.247 45.331 45.100 -0.027 0.000 0.791 152 G HN 1.364 nan 8.290 nan 0.000 0.502 153 F N -1.114 118.897 119.950 0.103 0.000 2.480 153 F HA 0.856 5.383 4.527 0.000 0.000 0.329 153 F C -0.454 175.609 175.800 0.438 0.000 1.091 153 F CA -2.725 55.374 58.000 0.166 0.000 0.972 153 F CB 1.381 40.409 39.000 0.047 0.000 1.150 153 F HN 0.147 nan 8.300 nan 0.000 0.467 154 Y N 4.618 125.231 120.300 0.521 0.000 2.457 154 Y HA 0.615 5.165 4.550 0.000 0.000 0.343 154 Y C -2.870 173.357 175.900 0.544 0.000 0.994 154 Y CA -2.582 55.835 58.100 0.527 0.000 1.031 154 Y CB 2.697 41.414 38.460 0.429 0.000 1.246 154 Y HN 0.533 nan 8.280 nan 0.000 0.449 155 P HA 0.104 nan 4.420 nan 0.000 0.282 155 P C -0.803 176.512 177.300 0.025 0.000 1.287 155 P CA -0.215 62.457 63.100 -0.713 0.000 0.792 155 P CB 0.869 31.968 31.700 -1.001 0.000 1.163 156 D N -1.134 119.131 120.400 -0.224 0.000 2.848 156 D HA -0.058 4.582 4.640 0.000 0.000 0.232 156 D C -0.321 176.118 176.300 0.231 0.000 1.107 156 D CA 0.265 54.243 54.000 -0.037 0.000 1.020 156 D CB -1.540 38.801 40.800 -0.765 0.000 1.148 156 D HN 0.412 nan 8.370 nan 0.000 0.453 157 H N -0.277 118.777 119.070 -0.028 0.000 2.683 157 H HA 0.491 5.047 4.556 0.000 0.000 0.270 157 H C -0.854 174.243 175.328 -0.385 0.000 1.201 157 H CA -0.840 55.017 56.048 -0.320 0.000 1.277 157 H CB 1.413 30.979 29.762 -0.327 0.000 1.400 157 H HN 0.015 nan 8.280 nan 0.000 0.504 158 V N 3.348 123.084 119.914 -0.297 0.000 2.969 158 V HA 0.190 4.310 4.120 0.000 0.000 0.304 158 V C -1.374 174.657 176.094 -0.106 0.000 1.192 158 V CA -0.588 61.590 62.300 -0.204 0.000 0.962 158 V CB 3.034 34.605 31.823 -0.420 0.000 1.045 158 V HN 0.732 nan 8.190 nan 0.000 0.428 159 E N 4.417 124.600 120.200 -0.028 0.000 2.241 159 E HA 0.507 4.857 4.350 0.000 0.000 0.263 159 E C -1.337 175.270 176.600 0.013 0.000 0.882 159 E CA -0.437 55.993 56.400 0.050 0.000 0.769 159 E CB 2.549 32.348 29.700 0.165 0.000 1.185 159 E HN 0.558 nan 8.360 nan 0.000 0.415 160 L N 2.973 124.206 121.223 0.016 0.000 2.296 160 L HA 0.544 4.884 4.340 0.000 0.000 0.286 160 L C -0.783 176.097 176.870 0.016 0.000 1.023 160 L CA -0.126 54.698 54.840 -0.027 0.000 0.812 160 L CB 1.008 43.035 42.059 -0.055 0.000 1.223 160 L HN 0.624 nan 8.230 nan 0.000 0.421 161 S N 1.994 117.698 115.700 0.005 0.000 2.595 161 S HA 0.625 5.096 4.470 0.000 0.000 0.281 161 S C -1.508 173.106 174.600 0.023 0.000 1.117 161 S CA -0.827 57.420 58.200 0.078 0.000 0.873 161 S CB 1.126 64.459 63.200 0.222 0.000 1.108 161 S HN 0.550 nan 8.310 nan 0.000 0.477 162 W N 0.340 121.652 121.300 0.021 0.000 2.606 162 W HA 0.671 5.331 4.660 0.000 0.000 0.332 162 W C -1.522 174.936 176.519 -0.102 0.000 1.052 162 W CA -0.212 57.166 57.345 0.055 0.000 1.223 162 W CB 1.524 30.979 29.460 -0.009 0.000 1.383 162 W HN 0.675 nan 8.180 nan 0.000 0.524 163 W N 3.493 124.942 121.300 0.248 0.000 2.543 163 W HA 0.558 5.218 4.660 0.000 0.000 0.318 163 W C -1.263 175.330 176.519 0.125 0.000 1.002 163 W CA -0.844 56.580 57.345 0.132 0.000 1.302 163 W CB 1.055 30.558 29.460 0.073 0.000 1.299 163 W HN -0.170 nan 8.180 nan 0.000 0.424 164 V N 4.915 124.948 119.914 0.198 0.000 2.370 164 V HA 0.230 4.351 4.120 0.000 0.000 0.283 164 V C 0.234 176.370 176.094 0.070 0.000 1.023 164 V CA -0.916 61.420 62.300 0.060 0.000 0.857 164 V CB 1.321 33.163 31.823 0.032 0.000 0.985 164 V HN 0.676 nan 8.190 nan 0.000 0.443 165 N N 4.059 122.780 118.700 0.035 0.000 2.708 165 N HA -0.220 4.520 4.740 0.000 0.000 0.249 165 N C 1.140 176.724 175.510 0.123 0.000 1.097 165 N CA 1.545 54.630 53.050 0.057 0.000 0.710 165 N CB -1.159 37.351 38.487 0.038 0.000 1.032 165 N HN 1.516 nan 8.380 nan 0.000 0.551 166 G N -1.450 107.487 108.800 0.229 0.000 2.159 166 G HA2 -0.334 3.626 3.960 0.000 0.000 0.256 166 G HA3 -0.334 3.626 3.960 0.000 0.000 0.256 166 G C -0.087 175.096 174.900 0.473 0.000 0.977 166 G CA 0.752 46.034 45.100 0.303 0.000 0.652 166 G HN 0.504 nan 8.290 nan 0.000 0.531 167 K N 0.366 120.952 120.400 0.310 0.000 2.345 167 K HA 0.372 4.692 4.320 0.000 0.000 0.255 167 K C -0.234 176.152 176.600 -0.357 0.000 0.934 167 K CA -0.754 55.569 56.287 0.059 0.000 0.801 167 K CB 1.963 34.466 32.500 0.006 0.000 1.137 167 K HN 0.241 nan 8.250 nan 0.000 0.424 168 E N 2.799 122.326 120.200 -1.122 0.000 2.351 168 E HA 0.047 4.397 4.350 0.000 0.000 0.266 168 E C -0.430 175.733 176.600 -0.729 0.000 1.031 168 E CA -0.314 55.245 56.400 -1.401 0.000 0.911 168 E CB 0.635 29.366 29.700 -1.614 0.000 0.986 168 E HN 0.320 nan 8.360 nan 0.000 0.446 169 V N 2.732 122.318 119.914 -0.547 0.000 2.713 169 V HA 0.319 4.439 4.120 0.000 0.000 0.307 169 V C 0.451 176.255 176.094 -0.483 0.000 1.052 169 V CA -0.483 61.590 62.300 -0.377 0.000 0.967 169 V CB 1.697 33.408 31.823 -0.186 0.000 1.019 169 V HN 0.765 nan 8.190 nan 0.000 0.459 170 H N 0.590 119.610 119.070 -0.083 0.000 2.926 170 H HA 0.283 4.839 4.556 0.000 0.000 0.249 170 H C 1.294 176.588 175.328 -0.057 0.000 0.963 170 H CA 0.702 56.720 56.048 -0.051 0.000 1.158 170 H CB 0.965 30.698 29.762 -0.048 0.000 1.445 170 H HN 0.702 nan 8.280 nan 0.000 0.452 171 S N -0.135 115.577 115.700 0.021 0.000 2.564 171 S HA 0.326 4.796 4.470 0.000 0.000 0.278 171 S C 1.359 175.903 174.600 -0.094 0.000 1.333 171 S CA 0.824 59.003 58.200 -0.036 0.000 1.048 171 S CB 0.319 63.485 63.200 -0.056 0.000 0.900 171 S HN 0.754 nan 8.310 nan 0.000 0.505 172 G N 2.262 111.005 108.800 -0.095 0.000 2.162 172 G HA2 -0.205 3.755 3.960 0.000 0.000 0.260 172 G HA3 -0.205 3.755 3.960 0.000 0.000 0.260 172 G C -0.018 174.781 174.900 -0.167 0.000 0.976 172 G CA 0.258 45.274 45.100 -0.140 0.000 0.655 172 G HN 1.001 nan 8.290 nan 0.000 0.533 173 V N -0.010 119.843 119.914 -0.102 0.000 2.435 173 V HA 0.684 4.804 4.120 0.000 0.000 0.290 173 V C 0.216 176.327 176.094 0.028 0.000 1.030 173 V CA -0.428 61.836 62.300 -0.060 0.000 0.881 173 V CB 1.820 33.665 31.823 0.036 0.000 0.983 173 V HN 0.533 nan 8.190 nan 0.000 0.445 174 C N 4.119 123.457 119.300 0.064 0.000 2.505 174 C HA 0.679 5.139 4.460 0.000 0.000 0.342 174 C C 0.182 175.255 174.990 0.139 0.000 1.121 174 C CA -0.130 58.938 59.018 0.085 0.000 1.306 174 C CB 0.952 28.717 27.740 0.042 0.000 1.897 174 C HN 0.975 nan 8.230 nan 0.000 0.446 175 T N 4.323 118.962 114.554 0.142 0.000 2.855 175 T HA 0.332 4.682 4.350 0.000 0.000 0.281 175 T C -0.556 174.208 174.700 0.106 0.000 1.007 175 T CA -0.301 61.885 62.100 0.144 0.000 1.009 175 T CB 1.020 69.977 68.868 0.148 0.000 0.983 175 T HN 0.641 nan 8.240 nan 0.000 0.455 176 D N 4.196 124.658 120.400 0.103 0.000 2.525 176 D HA 0.018 4.658 4.640 0.000 0.000 0.235 176 D C -0.940 175.412 176.300 0.088 0.000 1.137 176 D CA -1.167 52.887 54.000 0.089 0.000 0.868 176 D CB 0.926 41.784 40.800 0.098 0.000 1.180 176 D HN 0.291 nan 8.370 nan 0.000 0.465 177 P HA -0.144 nan 4.420 nan 0.000 0.215 177 P C 0.161 177.507 177.300 0.076 0.000 1.157 177 P CA 1.351 64.490 63.100 0.064 0.000 0.868 177 P CB 0.565 32.293 31.700 0.047 0.000 0.788 178 Q N -0.856 118.997 119.800 0.087 0.000 2.389 178 Q HA 0.454 4.794 4.340 0.000 0.000 0.277 178 Q C -2.728 173.358 176.000 0.143 0.000 1.082 178 Q CA -2.203 53.663 55.803 0.106 0.000 0.810 178 Q CB 1.850 30.642 28.738 0.091 0.000 1.374 178 Q HN 0.060 nan 8.270 nan 0.000 0.422 179 P HA 0.278 nan 4.420 nan 0.000 0.278 179 P C -0.506 176.954 177.300 0.266 0.000 1.238 179 P CA -0.535 62.716 63.100 0.252 0.000 0.794 179 P CB 0.480 32.412 31.700 0.387 0.000 0.955 180 L N -0.482 120.856 121.223 0.192 0.000 2.399 180 L HA 0.568 4.908 4.340 0.000 0.000 0.265 180 L C -0.037 176.860 176.870 0.044 0.000 1.089 180 L CA -0.968 53.950 54.840 0.131 0.000 0.802 180 L CB 0.782 42.879 42.059 0.062 0.000 1.180 180 L HN 0.117 nan 8.230 nan 0.000 0.454 181 K N 1.489 121.845 120.400 -0.073 0.000 2.339 181 K HA 0.088 4.408 4.320 0.000 0.000 0.286 181 K C 0.510 176.984 176.600 -0.210 0.000 1.050 181 K CA -0.055 56.053 56.287 -0.298 0.000 0.956 181 K CB 1.197 33.544 32.500 -0.255 0.000 0.990 181 K HN 0.696 nan 8.250 nan 0.000 0.475 182 E N 1.883 121.928 120.200 -0.258 0.000 2.152 182 E HA -0.167 4.183 4.350 0.000 0.000 0.192 182 E C 0.573 177.086 176.600 -0.144 0.000 0.983 182 E CA 0.923 57.220 56.400 -0.172 0.000 0.818 182 E CB 0.337 29.930 29.700 -0.178 0.000 0.758 182 E HN 0.637 nan 8.360 nan 0.000 0.467 183 Q N 0.547 120.247 119.800 -0.168 0.000 3.090 183 Q HA 0.211 4.551 4.340 0.000 0.000 0.241 183 Q C -2.439 173.488 176.000 -0.121 0.000 0.958 183 Q CA -1.310 54.418 55.803 -0.126 0.000 0.715 183 Q CB 0.728 29.395 28.738 -0.118 0.000 1.298 183 Q HN -0.086 nan 8.270 nan 0.000 0.468 184 P HA -0.159 nan 4.420 nan 0.000 0.222 184 P C 1.342 178.607 177.300 -0.058 0.000 1.142 184 P CA 1.827 64.880 63.100 -0.079 0.000 0.788 184 P CB 0.319 31.987 31.700 -0.054 0.000 0.767 185 A N -0.740 122.046 122.820 -0.057 0.000 1.898 185 A HA -0.025 4.295 4.320 0.000 0.000 0.214 185 A C 1.046 178.603 177.584 -0.046 0.000 1.183 185 A CA 0.381 52.392 52.037 -0.043 0.000 0.622 185 A CB -1.213 17.764 19.000 -0.039 0.000 0.824 185 A HN 0.200 nan 8.150 nan 0.000 0.444 186 L N 1.182 122.367 121.223 -0.064 0.000 2.462 186 L HA 0.170 4.510 4.340 0.000 0.000 0.272 186 L C 0.886 177.718 176.870 -0.064 0.000 1.166 186 L CA 0.483 55.282 54.840 -0.067 0.000 0.880 186 L CB -0.612 41.394 42.059 -0.088 0.000 1.142 186 L HN 0.437 nan 8.230 nan 0.000 0.473 187 N N 2.145 120.820 118.700 -0.041 0.000 2.061 187 N HA -0.170 4.570 4.740 0.000 0.000 0.193 187 N C -0.375 175.127 175.510 -0.013 0.000 1.030 187 N CA 1.767 54.809 53.050 -0.013 0.000 0.856 187 N CB 0.192 38.679 38.487 0.001 0.000 1.023 187 N HN 0.769 nan 8.380 nan 0.000 0.424 188 D N -0.077 120.271 120.400 -0.086 0.000 2.590 188 D HA 0.121 4.761 4.640 0.000 0.000 0.280 188 D C -0.726 175.411 176.300 -0.272 0.000 1.197 188 D CA -0.156 53.715 54.000 -0.216 0.000 0.967 188 D CB 0.744 41.294 40.800 -0.417 0.000 0.987 188 D HN 0.219 nan 8.370 nan 0.000 0.508 189 S N 0.205 115.788 115.700 -0.195 0.000 2.601 189 S HA 0.459 4.929 4.470 0.000 0.000 0.271 189 S C 0.685 175.121 174.600 -0.272 0.000 1.305 189 S CA -0.901 57.158 58.200 -0.234 0.000 1.022 189 S CB 1.825 64.877 63.200 -0.246 0.000 0.940 189 S HN 0.163 nan 8.310 nan 0.000 0.525 190 R N 0.366 120.731 120.500 -0.225 0.000 2.726 190 R HA 0.357 4.697 4.340 0.000 0.000 0.272 190 R C -0.840 175.204 176.300 -0.427 0.000 1.097 190 R CA -0.204 55.808 56.100 -0.148 0.000 1.198 190 R CB 0.256 30.474 30.300 -0.137 0.000 1.114 190 R HN 0.699 nan 8.270 nan 0.000 0.550 191 Y N -1.135 118.889 120.300 -0.460 0.000 2.587 191 Y HA 0.609 5.159 4.550 0.000 0.000 0.337 191 Y C -0.031 175.404 175.900 -0.776 0.000 1.065 191 Y CA -0.982 56.738 58.100 -0.633 0.000 1.126 191 Y CB 2.178 40.180 38.460 -0.763 0.000 1.279 191 Y HN 0.602 nan 8.280 nan 0.000 0.489 192 A N 1.891 124.605 122.820 -0.176 0.000 2.414 192 A HA 0.777 5.097 4.320 0.000 0.000 0.306 192 A C -2.209 175.518 177.584 0.238 0.000 1.054 192 A CA -0.604 51.468 52.037 0.059 0.000 0.724 192 A CB 1.461 20.487 19.000 0.042 0.000 1.267 192 A HN 0.636 nan 8.150 nan 0.000 0.418 193 L N 1.961 123.410 121.223 0.377 0.000 2.385 193 L HA 0.765 5.106 4.340 0.000 0.000 0.273 193 L C 0.140 177.121 176.870 0.186 0.000 0.990 193 L CA 0.164 55.176 54.840 0.287 0.000 0.821 193 L CB 2.183 44.441 42.059 0.332 0.000 1.279 193 L HN 0.895 nan 8.230 nan 0.000 0.412 194 S N 2.785 118.569 115.700 0.138 0.000 2.578 194 S HA 0.924 5.394 4.470 0.000 0.000 0.301 194 S C -0.592 174.089 174.600 0.135 0.000 1.091 194 S CA -0.434 57.837 58.200 0.117 0.000 1.032 194 S CB 1.840 65.085 63.200 0.075 0.000 1.064 194 S HN 0.793 nan 8.310 nan 0.000 0.508 195 S N 0.661 116.468 115.700 0.179 0.000 2.607 195 S HA 0.756 5.226 4.470 0.000 0.000 0.273 195 S C -1.597 173.224 174.600 0.368 0.000 1.148 195 S CA -0.898 57.466 58.200 0.275 0.000 0.833 195 S CB 1.347 64.748 63.200 0.335 0.000 1.130 195 S HN 0.864 nan 8.310 nan 0.000 0.470 196 R N 0.779 121.474 120.500 0.324 0.000 2.686 196 R HA 0.717 5.057 4.340 0.000 0.000 0.283 196 R C -1.723 174.448 176.300 -0.216 0.000 0.978 196 R CA -0.672 55.492 56.100 0.106 0.000 0.897 196 R CB 1.904 32.206 30.300 0.004 0.000 1.192 196 R HN 0.465 nan 8.270 nan 0.000 0.457 197 L N 1.569 122.415 121.223 -0.629 0.000 2.381 197 L HA 0.565 4.905 4.340 0.000 0.000 0.274 197 L C -1.166 175.385 176.870 -0.532 0.000 0.988 197 L CA -0.309 54.000 54.840 -0.884 0.000 0.824 197 L CB 1.652 42.650 42.059 -1.768 0.000 1.263 197 L HN 0.573 nan 8.230 nan 0.000 0.410 198 R N 4.341 124.629 120.500 -0.354 0.000 2.439 198 R HA 0.837 5.177 4.340 0.000 0.000 0.310 198 R C -1.668 174.521 176.300 -0.184 0.000 0.955 198 R CA -0.519 55.435 56.100 -0.244 0.000 0.853 198 R CB 1.567 31.764 30.300 -0.171 0.000 1.171 198 R HN 0.604 nan 8.270 nan 0.000 0.449 199 V N 1.589 121.425 119.914 -0.129 0.000 3.126 199 V HA 0.448 4.568 4.120 0.000 0.000 0.314 199 V C 0.088 176.203 176.094 0.036 0.000 1.138 199 V CA -1.134 61.131 62.300 -0.059 0.000 1.034 199 V CB 1.888 33.711 31.823 -0.001 0.000 1.075 199 V HN 0.947 nan 8.190 nan 0.000 0.442 200 S N 1.180 116.926 115.700 0.076 0.000 2.566 200 S HA 0.298 4.768 4.470 0.000 0.000 0.280 200 S C 1.359 176.085 174.600 0.210 0.000 1.343 200 S CA 0.201 58.474 58.200 0.121 0.000 1.036 200 S CB 0.909 64.181 63.200 0.120 0.000 0.866 200 S HN 1.522 nan 8.310 nan 0.000 0.526 201 A N 2.367 125.287 122.820 0.167 0.000 1.978 201 A HA -0.058 4.262 4.320 0.000 0.000 0.220 201 A C 2.250 179.976 177.584 0.236 0.000 1.170 201 A CA 2.085 54.247 52.037 0.209 0.000 0.636 201 A CB -1.750 17.336 19.000 0.143 0.000 0.810 201 A HN 0.914 nan 8.150 nan 0.000 0.448 202 T N -1.345 113.328 114.554 0.198 0.000 2.812 202 T HA -0.068 4.282 4.350 0.000 0.000 0.264 202 T C 1.600 176.425 174.700 0.209 0.000 1.042 202 T CA 1.343 63.543 62.100 0.166 0.000 1.140 202 T CB -0.347 68.602 68.868 0.135 0.000 0.870 202 T HN 0.462 nan 8.240 nan 0.000 0.445 203 F N 0.692 120.737 119.950 0.159 0.000 2.186 203 F HA -0.012 4.515 4.527 0.000 0.000 0.299 203 F C 2.175 178.178 175.800 0.338 0.000 1.090 203 F CA 1.048 59.172 58.000 0.207 0.000 1.307 203 F CB -0.120 39.004 39.000 0.207 0.000 1.019 203 F HN 0.307 nan 8.300 nan 0.000 0.489 204 W N 0.813 122.316 121.300 0.338 0.000 2.518 204 W HA -0.143 4.518 4.660 0.000 0.000 0.273 204 W C 1.761 178.367 176.519 0.145 0.000 1.247 204 W CA 0.923 58.408 57.345 0.233 0.000 1.288 204 W CB -0.414 29.076 29.460 0.051 0.000 1.107 204 W HN 0.098 nan 8.180 nan 0.000 0.586 205 Q N 1.099 120.869 119.800 -0.050 0.000 2.224 205 Q HA -0.113 4.227 4.340 0.000 0.000 0.203 205 Q C 1.036 176.915 176.000 -0.202 0.000 0.970 205 Q CA 0.772 56.466 55.803 -0.181 0.000 0.865 205 Q CB -0.498 28.235 28.738 -0.008 0.000 0.922 205 Q HN -0.006 nan 8.270 nan 0.000 0.445 206 N N 0.477 119.089 118.700 -0.147 0.000 2.452 206 N HA -0.023 4.718 4.740 0.000 0.000 0.266 206 N C -2.156 173.272 175.510 -0.136 0.000 1.209 206 N CA -1.099 51.863 53.050 -0.147 0.000 0.929 206 N CB 1.198 39.562 38.487 -0.205 0.000 1.063 206 N HN -0.006 nan 8.380 nan 0.000 0.472 207 P HA 0.022 nan 4.420 nan 0.000 0.226 207 P C 0.718 178.071 177.300 0.089 0.000 1.153 207 P CA 0.754 63.829 63.100 -0.042 0.000 0.777 207 P CB 0.407 32.057 31.700 -0.082 0.000 0.794 208 R N -1.543 118.995 120.500 0.064 0.000 2.280 208 R HA 0.164 4.504 4.340 0.000 0.000 0.195 208 R C 0.261 176.710 176.300 0.248 0.000 0.935 208 R CA 0.149 56.349 56.100 0.167 0.000 1.033 208 R CB -0.878 29.446 30.300 0.040 0.000 0.964 208 R HN 0.258 nan 8.270 nan 0.000 0.489 209 N N 2.025 120.741 118.700 0.027 0.000 2.488 209 N HA -0.011 4.729 4.740 0.000 0.000 0.274 209 N C -0.556 174.747 175.510 -0.346 0.000 1.111 209 N CA 0.238 53.130 53.050 -0.264 0.000 0.974 209 N CB 0.813 38.949 38.487 -0.585 0.000 1.089 209 N HN 0.161 nan 8.380 nan 0.000 0.465 210 H N 2.693 121.295 119.070 -0.781 0.000 2.505 210 H HA 0.351 4.907 4.556 0.000 0.000 0.338 210 H C -1.282 173.620 175.328 -0.709 0.000 1.057 210 H CA -0.506 54.943 56.048 -0.999 0.000 1.202 210 H CB 0.510 29.509 29.762 -1.270 0.000 1.466 210 H HN 0.306 nan 8.280 nan 0.000 0.499 211 F N 4.298 123.847 119.950 -0.667 0.000 2.449 211 F HA 0.446 4.973 4.527 0.000 0.000 0.342 211 F C 0.398 175.994 175.800 -0.340 0.000 1.127 211 F CA -0.775 57.090 58.000 -0.226 0.000 0.975 211 F CB 1.589 40.647 39.000 0.096 0.000 1.146 211 F HN 0.349 nan 8.300 nan 0.000 0.444 212 R N 2.499 123.049 120.500 0.083 0.000 2.532 212 R HA 0.608 4.948 4.340 0.000 0.000 0.297 212 R C -1.651 174.696 176.300 0.078 0.000 0.984 212 R CA -0.521 55.608 56.100 0.048 0.000 0.884 212 R CB 1.594 31.936 30.300 0.071 0.000 1.182 212 R HN 0.883 nan 8.270 nan 0.000 0.442 213 c N 4.541 123.022 118.600 -0.200 0.000 2.285 213 c HA 0.391 4.961 4.570 0.000 0.000 0.335 213 c C -0.224 173.697 174.090 -0.282 0.000 1.267 213 c CA -0.221 55.772 56.329 -0.561 0.000 1.762 213 c CB 0.722 42.730 42.510 -0.838 0.000 2.365 213 c HN 0.886 nan 8.230 nan 0.000 0.527 214 Q N 4.441 124.121 119.800 -0.201 0.000 2.316 214 Q HA 0.689 5.029 4.340 0.000 0.000 0.264 214 Q C -1.627 174.299 176.000 -0.124 0.000 0.987 214 Q CA -0.493 55.233 55.803 -0.129 0.000 0.852 214 Q CB 1.758 30.444 28.738 -0.087 0.000 1.287 214 Q HN 0.692 nan 8.270 nan 0.000 0.448 215 V N 4.102 123.939 119.914 -0.129 0.000 2.349 215 V HA 0.174 4.294 4.120 0.000 0.000 0.284 215 V C -0.671 175.350 176.094 -0.121 0.000 1.014 215 V CA -0.748 61.474 62.300 -0.129 0.000 0.826 215 V CB 1.386 33.113 31.823 -0.160 0.000 1.009 215 V HN 0.764 nan 8.190 nan 0.000 0.431 216 Q N 4.377 124.111 119.800 -0.110 0.000 2.361 216 Q HA 0.362 4.702 4.340 0.000 0.000 0.250 216 Q C -1.091 174.754 176.000 -0.258 0.000 1.023 216 Q CA 0.025 55.715 55.803 -0.188 0.000 0.915 216 Q CB 0.630 29.274 28.738 -0.156 0.000 1.238 216 Q HN 0.584 nan 8.270 nan 0.000 0.451 217 F N 4.434 124.130 119.950 -0.423 0.000 2.399 217 F HA 0.473 5.000 4.527 0.000 0.000 0.334 217 F C -1.437 174.069 175.800 -0.490 0.000 1.097 217 F CA -0.753 57.024 58.000 -0.372 0.000 1.076 217 F CB 0.759 39.606 39.000 -0.254 0.000 1.162 217 F HN 0.504 nan 8.300 nan 0.000 0.495 218 Y N 4.715 124.348 120.300 -1.111 0.000 2.345 218 Y HA 0.584 5.134 4.550 0.000 0.000 0.331 218 Y C 0.499 175.673 175.900 -1.210 0.000 0.959 218 Y CA -0.328 57.266 58.100 -0.843 0.000 1.204 218 Y CB 1.386 39.573 38.460 -0.454 0.000 1.135 218 Y HN 0.783 nan 8.280 nan 0.000 0.477 219 G N 1.651 110.004 108.800 -0.745 0.000 3.291 219 G HA2 0.464 4.424 3.960 0.000 0.000 0.173 219 G HA3 0.464 4.424 3.960 0.000 0.000 0.173 219 G C -1.077 173.729 174.900 -0.156 0.000 1.099 219 G CA -0.744 44.098 45.100 -0.431 0.000 0.794 219 G HN 0.218 nan 8.290 nan 0.000 0.651 220 L N 1.054 122.224 121.223 -0.089 0.000 2.472 220 L HA 0.486 4.826 4.340 0.000 0.000 0.260 220 L C 1.168 178.004 176.870 -0.055 0.000 1.209 220 L CA -0.181 54.622 54.840 -0.062 0.000 0.817 220 L CB 1.165 43.169 42.059 -0.091 0.000 1.106 220 L HN 0.707 nan 8.230 nan 0.000 0.479 221 S N -0.138 115.548 115.700 -0.023 0.000 2.823 221 S HA 0.481 4.951 4.470 0.000 0.000 0.316 221 S C 0.786 175.383 174.600 -0.005 0.000 1.116 221 S CA -0.620 57.572 58.200 -0.013 0.000 0.911 221 S CB 0.872 64.075 63.200 0.005 0.000 1.276 221 S HN 0.429 nan 8.310 nan 0.000 0.565 222 E N 1.128 121.328 120.200 0.000 0.000 2.070 222 E HA -0.135 4.215 4.350 0.000 0.000 0.197 222 E C 1.131 177.743 176.600 0.019 0.000 1.004 222 E CA 2.042 58.446 56.400 0.007 0.000 0.805 222 E CB -0.561 29.142 29.700 0.006 0.000 0.744 222 E HN 0.739 nan 8.360 nan 0.000 0.451 223 N N 0.511 119.223 118.700 0.020 0.000 2.370 223 N HA 0.021 4.761 4.740 0.000 0.000 0.198 223 N C -0.805 174.728 175.510 0.038 0.000 1.156 223 N CA 0.009 53.074 53.050 0.025 0.000 0.839 223 N CB 0.469 38.965 38.487 0.016 0.000 0.989 223 N HN 0.031 nan 8.380 nan 0.000 0.468 224 D N 1.262 121.691 120.400 0.048 0.000 2.225 224 D HA 0.058 4.698 4.640 0.000 0.000 0.248 224 D C 0.007 176.377 176.300 0.117 0.000 1.096 224 D CA 0.024 54.070 54.000 0.077 0.000 0.863 224 D CB 1.088 41.934 40.800 0.076 0.000 1.156 224 D HN 0.069 nan 8.370 nan 0.000 0.450 225 E N 2.002 122.277 120.200 0.125 0.000 2.316 225 E HA 0.109 4.459 4.350 0.000 0.000 0.275 225 E C -0.923 175.824 176.600 0.245 0.000 1.029 225 E CA -0.159 56.323 56.400 0.135 0.000 0.871 225 E CB 1.057 30.803 29.700 0.076 0.000 1.022 225 E HN 0.477 nan 8.360 nan 0.000 0.418 226 W N 3.925 125.224 121.300 -0.002 0.000 3.211 226 W HA 0.152 4.812 4.660 0.000 0.000 0.335 226 W C -1.175 175.340 176.519 -0.008 0.000 1.113 226 W CA -0.527 56.813 57.345 -0.008 0.000 1.235 226 W CB 1.635 31.089 29.460 -0.010 0.000 1.365 226 W HN 0.427 nan 8.180 nan 0.000 0.476 227 T N 1.276 115.524 114.554 -0.510 0.000 3.633 227 T HA 0.256 4.606 4.350 0.000 0.000 0.278 227 T C -0.283 174.152 174.700 -0.441 0.000 0.991 227 T CA -0.311 61.596 62.100 -0.321 0.000 1.036 227 T CB 0.643 69.404 68.868 -0.179 0.000 1.148 227 T HN 0.368 nan 8.240 nan 0.000 0.501 228 Q N 0.553 119.934 119.800 -0.699 0.000 2.297 228 Q HA 0.365 4.705 4.340 0.000 0.000 0.269 228 Q C 0.127 176.132 176.000 0.009 0.000 1.051 228 Q CA -0.761 54.812 55.803 -0.383 0.000 0.869 228 Q CB 1.988 30.377 28.738 -0.582 0.000 1.346 228 Q HN 0.096 nan 8.270 nan 0.000 0.457 229 D N 0.814 121.237 120.400 0.038 0.000 2.149 229 D HA -0.072 4.568 4.640 0.000 0.000 0.201 229 D C 0.592 176.980 176.300 0.145 0.000 0.972 229 D CA 0.910 54.960 54.000 0.083 0.000 0.835 229 D CB 0.334 41.163 40.800 0.048 0.000 0.966 229 D HN 0.455 nan 8.370 nan 0.000 0.476 230 R N 0.825 121.439 120.500 0.190 0.000 2.694 230 R HA 0.416 4.756 4.340 0.000 0.000 0.268 230 R C 0.016 176.454 176.300 0.229 0.000 1.061 230 R CA -0.464 55.750 56.100 0.190 0.000 1.133 230 R CB 0.554 30.969 30.300 0.192 0.000 1.020 230 R HN -0.194 nan 8.270 nan 0.000 0.475 231 A N 2.582 125.459 122.820 0.094 0.000 2.540 231 A HA 0.010 4.330 4.320 0.000 0.000 0.239 231 A C 0.113 177.579 177.584 -0.197 0.000 1.061 231 A CA -0.137 51.899 52.037 -0.001 0.000 0.758 231 A CB 0.059 19.039 19.000 -0.032 0.000 0.991 231 A HN 0.810 nan 8.150 nan 0.000 0.502 232 K N 3.727 123.891 120.400 -0.394 0.000 2.473 232 K HA 0.026 4.346 4.320 0.000 0.000 0.277 232 K C -1.964 174.247 176.600 -0.649 0.000 1.052 232 K CA -0.834 54.865 56.287 -0.979 0.000 1.114 232 K CB 0.349 32.470 32.500 -0.632 0.000 0.869 232 K HN 0.446 nan 8.250 nan 0.000 0.481 233 P HA -0.026 nan 4.420 nan 0.000 0.244 233 P C -0.188 177.042 177.300 -0.118 0.000 1.723 233 P CA -0.169 62.728 63.100 -0.338 0.000 1.110 233 P CB -0.298 31.195 31.700 -0.346 0.000 1.972 234 V N -0.128 119.722 119.914 -0.107 0.000 3.036 234 V HA 0.388 4.508 4.120 0.000 0.000 0.308 234 V C 0.571 176.679 176.094 0.023 0.000 1.070 234 V CA -0.482 61.781 62.300 -0.062 0.000 1.056 234 V CB -0.050 31.717 31.823 -0.092 0.000 1.084 234 V HN 0.152 nan 8.190 nan 0.000 0.471 235 T N 4.549 119.056 114.554 -0.079 0.000 2.822 235 T HA 0.312 4.662 4.350 0.000 0.000 0.288 235 T C 0.021 174.659 174.700 -0.105 0.000 0.991 235 T CA 0.657 62.659 62.100 -0.164 0.000 1.176 235 T CB -0.706 68.058 68.868 -0.175 0.000 0.951 235 T HN 1.048 nan 8.240 nan 0.000 0.526 236 Q N 2.430 122.183 119.800 -0.078 0.000 2.685 236 Q HA 0.593 4.933 4.340 0.000 0.000 0.301 236 Q C -1.740 174.206 176.000 -0.090 0.000 0.924 236 Q CA -1.090 54.673 55.803 -0.066 0.000 0.755 236 Q CB 1.221 29.948 28.738 -0.019 0.000 1.470 236 Q HN 0.499 nan 8.270 nan 0.000 0.434 237 I N 1.611 122.121 120.570 -0.100 0.000 2.362 237 I HA 0.446 4.616 4.170 0.000 0.000 0.289 237 I C -0.886 175.170 176.117 -0.101 0.000 0.994 237 I CA -1.101 60.130 61.300 -0.114 0.000 1.158 237 I CB 1.983 39.901 38.000 -0.136 0.000 1.315 237 I HN 0.377 nan 8.210 nan 0.000 0.451 238 V N 5.286 125.137 119.914 -0.104 0.000 2.459 238 V HA 0.518 4.638 4.120 0.000 0.000 0.295 238 V C -0.069 175.962 176.094 -0.106 0.000 1.029 238 V CA -0.311 61.929 62.300 -0.099 0.000 0.874 238 V CB 1.732 33.493 31.823 -0.105 0.000 0.985 238 V HN 0.761 nan 8.190 nan 0.000 0.438 239 S N 2.134 117.778 115.700 -0.093 0.000 2.634 239 S HA 0.960 5.430 4.470 0.000 0.000 0.296 239 S C -0.412 174.146 174.600 -0.071 0.000 1.104 239 S CA -0.409 57.733 58.200 -0.097 0.000 0.920 239 S CB 2.122 65.263 63.200 -0.097 0.000 1.111 239 S HN 1.166 nan 8.310 nan 0.000 0.493 240 A N 1.389 124.163 122.820 -0.076 0.000 2.572 240 A HA 0.840 5.160 4.320 0.000 0.000 0.295 240 A C -1.124 176.441 177.584 -0.031 0.000 1.072 240 A CA -0.775 51.234 52.037 -0.046 0.000 0.691 240 A CB 1.499 20.464 19.000 -0.057 0.000 1.291 240 A HN 0.859 nan 8.150 nan 0.000 0.404 241 E N 0.060 120.265 120.200 0.008 0.000 2.449 241 E HA 0.840 5.190 4.350 0.000 0.000 0.278 241 E C -0.791 175.844 176.600 0.058 0.000 0.992 241 E CA -0.828 55.571 56.400 -0.002 0.000 0.807 241 E CB 2.076 31.776 29.700 -0.001 0.000 1.350 241 E HN 1.708 nan 8.360 nan 0.000 0.462 242 A N 0.385 123.233 122.820 0.047 0.000 2.612 242 A HA 0.590 4.910 4.320 0.000 0.000 0.293 242 A C -2.277 175.428 177.584 0.202 0.000 1.075 242 A CA -0.890 51.275 52.037 0.214 0.000 0.680 242 A CB 0.853 20.033 19.000 0.299 0.000 1.279 242 A HN 0.572 nan 8.150 nan 0.000 0.411 243 W N 0.491 121.969 121.300 0.295 0.000 2.570 243 W HA 0.556 5.216 4.660 0.000 0.000 0.337 243 W C 0.922 177.482 176.519 0.069 0.000 1.067 243 W CA 0.261 57.748 57.345 0.236 0.000 1.229 243 W CB 1.746 31.277 29.460 0.119 0.000 1.355 243 W HN 1.098 nan 8.180 nan 0.000 0.555 244 G N 2.478 111.411 108.800 0.222 0.000 2.353 244 G HA2 0.177 4.138 3.960 0.000 0.000 0.239 244 G HA3 0.177 4.138 3.960 0.000 0.000 0.239 244 G C -0.538 173.968 174.900 -0.656 0.000 1.295 244 G CA -0.454 44.317 45.100 -0.549 0.000 0.884 244 G HN 0.492 nan 8.290 nan 0.000 0.537 245 R N 1.814 121.594 120.500 -1.200 0.000 2.460 245 R HA 0.514 4.854 4.340 0.000 0.000 0.303 245 R C 1.189 177.255 176.300 -0.390 0.000 0.968 245 R CA -0.197 55.589 56.100 -0.524 0.000 0.889 245 R CB 1.321 31.483 30.300 -0.230 0.000 1.123 245 R HN 0.507 nan 8.270 nan 0.000 0.455 246 A N 2.726 125.433 122.820 -0.189 0.000 1.897 246 A HA 0.082 4.402 4.320 0.000 0.000 0.215 246 A C 0.727 178.282 177.584 -0.049 0.000 1.181 246 A CA 1.988 53.958 52.037 -0.112 0.000 0.620 246 A CB -0.435 18.520 19.000 -0.075 0.000 0.821 246 A HN 0.870 nan 8.150 nan 0.000 0.443 247 D N 0.000 120.389 120.400 -0.018 0.000 6.856 247 D HA 0.000 4.640 4.640 0.000 0.000 0.175 247 D CA 0.000 54.019 54.000 0.031 0.000 0.868 247 D CB 0.000 40.813 40.800 0.023 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683