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 3ffd_1_B DATA FIRST_RESID 1 DATA SEQUENCE QLVLTQSSSA SFSLGASAKL TcTLSSQHST YTIEWYQQQP LKPPKYVMDL DATA SEQUENCE KQDGSHSTGD GIPDRFSGSS SGADRYLSIS NIQPEDEAMY IcGVGDTIKE DATA SEQUENCE QFVYVFGGGT KVTVLGEPKS TPTLTVFPPS SEELKENKAT LVcLISNFSP DATA SEQUENCE SGVTVAWKAN GTPITQGVDT SNPTKEGNKF MASSFLHLTS DQWRSHNSFT DATA SEQUENCE cQVTHEGDTV EKSLSPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.015 176.000 0.024 0.000 1.003 1 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 1 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 2 L N 2.782 123.908 121.223 -0.161 0.000 2.315 2 L HA 0.717 5.056 4.340 -0.002 0.000 0.283 2 L C -1.247 175.502 176.870 -0.202 0.000 1.089 2 L CA -0.034 54.568 54.840 -0.397 0.000 0.833 2 L CB 0.691 42.480 42.059 -0.450 0.000 1.170 2 L HN 0.569 nan 8.230 nan 0.000 0.442 3 V N 6.537 126.368 119.914 -0.139 0.000 2.760 3 V HA 0.445 4.564 4.120 -0.002 0.000 0.309 3 V C -0.387 175.654 176.094 -0.088 0.000 1.077 3 V CA -0.687 61.559 62.300 -0.089 0.000 0.910 3 V CB 2.150 33.950 31.823 -0.039 0.000 1.008 3 V HN 0.543 nan 8.190 nan 0.000 0.424 4 L N 3.529 124.702 121.223 -0.083 0.000 2.313 4 L HA 0.627 4.966 4.340 -0.002 0.000 0.283 4 L C -0.120 176.733 176.870 -0.029 0.000 1.013 4 L CA -0.205 54.587 54.840 -0.080 0.000 0.816 4 L CB 2.111 44.104 42.059 -0.110 0.000 1.236 4 L HN 0.603 nan 8.230 nan 0.000 0.419 5 T N 2.999 117.544 114.554 -0.015 0.000 2.770 5 T HA 0.485 4.833 4.350 -0.002 0.000 0.283 5 T C -0.513 174.220 174.700 0.054 0.000 0.988 5 T CA -0.594 61.519 62.100 0.021 0.000 0.957 5 T CB 1.375 70.255 68.868 0.020 0.000 0.930 5 T HN 0.485 nan 8.240 nan 0.000 0.443 6 Q N 1.407 121.258 119.800 0.086 0.000 2.372 6 Q HA 0.495 4.834 4.340 -0.002 0.000 0.273 6 Q C -0.662 175.415 176.000 0.129 0.000 1.078 6 Q CA -0.861 55.026 55.803 0.140 0.000 0.806 6 Q CB 2.276 31.128 28.738 0.190 0.000 1.332 6 Q HN 0.543 nan 8.270 nan 0.000 0.435 7 S N 0.834 116.618 115.700 0.140 0.000 2.562 7 S HA -0.022 4.447 4.470 -0.002 0.000 0.281 7 S C 1.221 175.895 174.600 0.123 0.000 1.333 7 S CA -0.006 58.262 58.200 0.113 0.000 1.052 7 S CB 0.771 64.035 63.200 0.108 0.000 0.884 7 S HN 0.791 nan 8.310 nan 0.000 0.506 8 S N 1.451 117.208 115.700 0.096 0.000 2.428 8 S HA 0.019 4.488 4.470 -0.002 0.000 0.230 8 S C 0.693 175.355 174.600 0.103 0.000 1.014 8 S CA 0.441 58.699 58.200 0.097 0.000 0.957 8 S CB -0.310 62.932 63.200 0.071 0.000 0.784 8 S HN 0.829 nan 8.310 nan 0.000 0.499 9 S N -0.487 115.266 115.700 0.088 0.000 2.596 9 S HA 0.865 5.334 4.470 -0.002 0.000 0.270 9 S C -1.037 173.591 174.600 0.046 0.000 1.155 9 S CA -0.488 57.760 58.200 0.080 0.000 0.827 9 S CB 1.481 64.713 63.200 0.053 0.000 1.130 9 S HN 1.225 nan 8.310 nan 0.000 0.467 10 A N 0.462 123.292 122.820 0.016 0.000 2.594 10 A HA 0.854 5.173 4.320 -0.002 0.000 0.296 10 A C -0.831 176.595 177.584 -0.265 0.000 1.061 10 A CA -0.583 51.369 52.037 -0.141 0.000 0.689 10 A CB 1.481 20.446 19.000 -0.058 0.000 1.280 10 A HN 1.020 nan 8.150 nan 0.000 0.406 11 S N 0.008 115.373 115.700 -0.559 0.000 2.526 11 S HA 0.925 5.394 4.470 -0.002 0.000 0.293 11 S C -1.440 172.681 174.600 -0.798 0.000 1.092 11 S CA -0.247 57.683 58.200 -0.450 0.000 0.980 11 S CB 0.453 63.518 63.200 -0.225 0.000 1.048 11 S HN 0.559 nan 8.310 nan 0.000 0.483 12 F N 0.596 120.552 119.950 0.010 0.000 2.631 12 F HA 0.457 4.983 4.527 -0.002 0.000 0.308 12 F C 0.371 176.168 175.800 -0.005 0.000 1.097 12 F CA -0.861 57.133 58.000 -0.010 0.000 0.952 12 F CB 1.762 40.742 39.000 -0.034 0.000 1.307 12 F HN 0.316 nan 8.300 nan 0.000 0.450 13 S N 1.706 117.510 115.700 0.174 0.000 2.565 13 S HA 0.389 4.858 4.470 -0.002 0.000 0.274 13 S C -0.571 174.078 174.600 0.083 0.000 1.309 13 S CA -0.562 57.695 58.200 0.096 0.000 1.043 13 S CB 0.984 64.218 63.200 0.057 0.000 0.939 13 S HN 0.552 nan 8.310 nan 0.000 0.504 14 L N 3.726 124.986 121.223 0.062 0.000 2.615 14 L HA 0.315 4.654 4.340 -0.002 0.000 0.284 14 L C 1.281 178.160 176.870 0.014 0.000 1.237 14 L CA 1.983 56.847 54.840 0.039 0.000 0.905 14 L CB -0.561 41.522 42.059 0.040 0.000 1.149 14 L HN 0.948 nan 8.230 nan 0.000 0.499 15 G N 2.458 111.251 108.800 -0.012 0.000 2.253 15 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.251 15 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.251 15 G C 0.477 175.350 174.900 -0.046 0.000 0.998 15 G CA 0.307 45.389 45.100 -0.030 0.000 0.621 15 G HN 1.303 nan 8.290 nan 0.000 0.524 16 A N 0.086 122.886 122.820 -0.033 0.000 2.296 16 A HA 0.761 5.079 4.320 -0.002 0.000 0.264 16 A C 0.735 178.245 177.584 -0.124 0.000 1.097 16 A CA 0.870 52.881 52.037 -0.044 0.000 0.811 16 A CB 0.551 19.563 19.000 0.020 0.000 1.072 16 A HN 1.037 nan 8.150 nan 0.000 0.495 17 S N -0.052 115.565 115.700 -0.138 0.000 2.499 17 S HA 0.584 5.052 4.470 -0.002 0.000 0.279 17 S C 0.091 174.496 174.600 -0.324 0.000 1.219 17 S CA -0.024 58.039 58.200 -0.228 0.000 1.062 17 S CB 1.123 64.219 63.200 -0.172 0.000 0.978 17 S HN 1.127 nan 8.310 nan 0.000 0.489 18 A N 3.150 125.613 122.820 -0.594 0.000 2.337 18 A HA 0.800 5.118 4.320 -0.002 0.000 0.331 18 A C -0.384 176.817 177.584 -0.638 0.000 1.137 18 A CA -0.774 50.635 52.037 -1.046 0.000 0.807 18 A CB 1.179 18.807 19.000 -2.287 0.000 1.250 18 A HN 0.660 nan 8.150 nan 0.000 0.468 19 K N 2.153 122.312 120.400 -0.401 0.000 2.507 19 K HA 0.604 4.923 4.320 -0.002 0.000 0.251 19 K C -1.892 174.677 176.600 -0.052 0.000 0.943 19 K CA -0.366 55.783 56.287 -0.230 0.000 0.794 19 K CB 1.122 33.509 32.500 -0.188 0.000 1.188 19 K HN 0.711 nan 8.250 nan 0.000 0.428 20 L N 2.529 123.703 121.223 -0.082 0.000 2.334 20 L HA 0.512 4.851 4.340 -0.002 0.000 0.276 20 L C -0.183 176.862 176.870 0.292 0.000 1.014 20 L CA -0.932 53.951 54.840 0.072 0.000 0.815 20 L CB 2.117 44.104 42.059 -0.120 0.000 1.268 20 L HN 0.596 nan 8.230 nan 0.000 0.428 21 T N 0.753 115.547 114.554 0.400 0.000 2.829 21 T HA 0.364 4.713 4.350 -0.002 0.000 0.280 21 T C -0.907 174.022 174.700 0.381 0.000 0.999 21 T CA -0.394 61.976 62.100 0.449 0.000 0.983 21 T CB 1.641 70.741 68.868 0.386 0.000 0.968 21 T HN 0.659 nan 8.240 nan 0.000 0.446 22 c N 3.461 122.216 118.600 0.260 0.000 2.396 22 c HA 0.753 5.322 4.570 -0.002 0.000 0.321 22 c C -0.173 173.893 174.090 -0.040 0.000 1.233 22 c CA -0.226 56.137 56.329 0.056 0.000 1.440 22 c CB 0.021 42.384 42.510 -0.245 0.000 2.110 22 c HN 0.913 nan 8.230 nan 0.000 0.473 23 T N 7.040 121.573 114.554 -0.035 0.000 2.786 23 T HA 0.455 4.803 4.350 -0.002 0.000 0.283 23 T C -0.233 174.425 174.700 -0.070 0.000 0.992 23 T CA -0.149 61.918 62.100 -0.055 0.000 0.954 23 T CB 0.929 69.788 68.868 -0.014 0.000 0.934 23 T HN 0.630 nan 8.240 nan 0.000 0.440 24 L N 2.862 124.032 121.223 -0.089 0.000 2.417 24 L HA 0.315 4.654 4.340 -0.002 0.000 0.268 24 L C 1.085 177.915 176.870 -0.067 0.000 1.158 24 L CA -0.510 54.275 54.840 -0.092 0.000 0.819 24 L CB 0.648 42.640 42.059 -0.111 0.000 1.112 24 L HN 0.711 nan 8.230 nan 0.000 0.458 25 S N 0.496 116.175 115.700 -0.034 0.000 2.568 25 S HA -0.041 4.428 4.470 -0.002 0.000 0.282 25 S C 1.207 175.756 174.600 -0.086 0.000 1.338 25 S CA -0.176 58.017 58.200 -0.012 0.000 1.045 25 S CB 1.258 64.510 63.200 0.086 0.000 0.873 25 S HN 0.714 nan 8.310 nan 0.000 0.516 26 S N 1.825 117.458 115.700 -0.110 0.000 2.380 26 S HA -0.255 4.214 4.470 -0.002 0.000 0.229 26 S C 1.727 176.180 174.600 -0.245 0.000 1.043 26 S CA 1.985 60.098 58.200 -0.145 0.000 1.038 26 S CB -0.583 62.553 63.200 -0.107 0.000 0.872 26 S HN 0.795 nan 8.310 nan 0.000 0.456 27 Q N -0.470 119.089 119.800 -0.401 0.000 2.437 27 Q HA 0.034 4.373 4.340 -0.002 0.000 0.210 27 Q C 0.665 176.180 176.000 -0.809 0.000 0.972 27 Q CA 1.183 56.640 55.803 -0.578 0.000 0.903 27 Q CB -0.228 28.073 28.738 -0.728 0.000 0.967 27 Q HN 0.767 nan 8.270 nan 0.000 0.486 28 H N -1.623 117.185 119.070 -0.436 0.000 2.512 28 H HA 0.202 4.757 4.556 -0.002 0.000 0.276 28 H C 1.213 176.165 175.328 -0.627 0.000 1.126 28 H CA 0.304 55.775 56.048 -0.962 0.000 1.060 28 H CB 0.577 29.603 29.762 -1.226 0.000 1.646 28 H HN 0.228 nan 8.280 nan 0.000 0.571 29 S N -0.032 115.520 115.700 -0.247 0.000 2.465 29 S HA -0.190 4.279 4.470 -0.002 0.000 0.241 29 S C 1.889 176.479 174.600 -0.017 0.000 1.000 29 S CA 1.467 59.599 58.200 -0.113 0.000 0.964 29 S CB -0.558 62.591 63.200 -0.085 0.000 0.763 29 S HN 0.558 nan 8.310 nan 0.000 0.512 30 T N -2.659 111.929 114.554 0.057 0.000 3.107 30 T HA 0.257 4.606 4.350 -0.002 0.000 0.249 30 T C 0.087 174.968 174.700 0.300 0.000 1.096 30 T CA -0.581 61.616 62.100 0.162 0.000 1.012 30 T CB -0.502 68.469 68.868 0.172 0.000 0.977 30 T HN 0.277 nan 8.240 nan 0.000 0.527 31 Y N 2.613 122.919 120.300 0.010 0.000 2.411 31 Y HA 0.398 4.947 4.550 -0.002 0.000 0.333 31 Y C 1.123 177.012 175.900 -0.018 0.000 1.186 31 Y CA -1.399 56.699 58.100 -0.004 0.000 1.381 31 Y CB 0.022 38.469 38.460 -0.021 0.000 1.273 31 Y HN 0.011 nan 8.280 nan 0.000 0.546 32 T N 5.322 119.933 114.554 0.094 0.000 2.856 32 T HA 0.559 4.908 4.350 -0.002 0.000 0.292 32 T C 0.167 174.886 174.700 0.032 0.000 0.980 32 T CA -0.374 61.759 62.100 0.055 0.000 1.091 32 T CB 0.017 68.906 68.868 0.035 0.000 0.936 32 T HN 0.514 nan 8.240 nan 0.000 0.503 33 I N -0.195 120.376 120.570 0.002 0.000 3.264 33 I HA 0.922 5.091 4.170 -0.002 0.000 0.309 33 I C -0.850 175.247 176.117 -0.033 0.000 1.099 33 I CA -1.390 59.871 61.300 -0.066 0.000 0.989 33 I CB 1.890 39.769 38.000 -0.202 0.000 1.250 33 I HN 0.261 nan 8.210 nan 0.000 0.478 34 E N 0.655 120.823 120.200 -0.053 0.000 2.256 34 E HA 0.507 4.856 4.350 -0.002 0.000 0.267 34 E C -2.052 174.397 176.600 -0.252 0.000 0.892 34 E CA -0.136 56.242 56.400 -0.037 0.000 0.775 34 E CB 1.687 31.459 29.700 0.120 0.000 1.207 34 E HN 0.541 nan 8.360 nan 0.000 0.420 35 W N 1.670 122.813 121.300 -0.261 0.000 2.573 35 W HA 0.530 5.188 4.660 -0.002 0.000 0.326 35 W C -0.799 175.421 176.519 -0.498 0.000 1.049 35 W CA -0.410 56.816 57.345 -0.199 0.000 1.220 35 W CB 1.033 30.439 29.460 -0.091 0.000 1.373 35 W HN 0.466 nan 8.180 nan 0.000 0.507 36 Y N 0.860 121.454 120.300 0.491 0.000 2.570 36 Y HA 0.445 4.993 4.550 -0.002 0.000 0.345 36 Y C -0.238 175.798 175.900 0.228 0.000 1.014 36 Y CA -1.431 56.849 58.100 0.299 0.000 1.063 36 Y CB 2.024 40.656 38.460 0.286 0.000 1.272 36 Y HN 0.284 nan 8.280 nan 0.000 0.477 37 Q N 1.802 121.717 119.800 0.190 0.000 2.347 37 Q HA 0.416 4.755 4.340 -0.002 0.000 0.271 37 Q C -1.766 174.172 176.000 -0.104 0.000 1.064 37 Q CA -0.899 54.832 55.803 -0.120 0.000 0.800 37 Q CB 2.331 30.944 28.738 -0.209 0.000 1.304 37 Q HN 0.812 nan 8.270 nan 0.000 0.438 38 Q N 3.318 123.000 119.800 -0.197 0.000 2.337 38 Q HA 0.266 4.604 4.340 -0.002 0.000 0.260 38 Q C -1.359 174.566 176.000 -0.126 0.000 0.982 38 Q CA -0.291 55.446 55.803 -0.111 0.000 0.734 38 Q CB 1.618 30.318 28.738 -0.064 0.000 1.272 38 Q HN 0.679 nan 8.270 nan 0.000 0.461 39 Q N 3.148 122.889 119.800 -0.098 0.000 2.417 39 Q HA 0.283 4.622 4.340 -0.002 0.000 0.241 39 Q C -2.228 173.744 176.000 -0.047 0.000 1.008 39 Q CA -1.697 54.063 55.803 -0.071 0.000 0.901 39 Q CB 0.337 29.042 28.738 -0.055 0.000 1.259 39 Q HN 0.454 nan 8.270 nan 0.000 0.489 40 P HA -0.156 nan 4.420 nan 0.000 0.261 40 P C -0.399 176.887 177.300 -0.023 0.000 1.165 40 P CA 0.805 63.894 63.100 -0.018 0.000 0.759 40 P CB 0.239 31.925 31.700 -0.022 0.000 0.772 41 L N -0.847 120.369 121.223 -0.012 0.000 3.905 41 L HA -0.309 4.030 4.340 -0.002 0.000 0.437 41 L C 0.688 177.546 176.870 -0.020 0.000 1.152 41 L CA 0.909 55.741 54.840 -0.012 0.000 0.935 41 L CB -1.478 40.577 42.059 -0.007 0.000 1.841 41 L HN 0.534 nan 8.230 nan 0.000 0.998 42 K N 0.042 120.426 120.400 -0.026 0.000 2.444 42 K HA 0.716 5.034 4.320 -0.002 0.000 0.252 42 K C -2.667 173.915 176.600 -0.030 0.000 0.993 42 K CA -1.880 54.391 56.287 -0.027 0.000 0.847 42 K CB 2.537 35.019 32.500 -0.030 0.000 1.340 42 K HN -0.298 nan 8.250 nan 0.000 0.446 43 P HA 0.216 nan 4.420 nan 0.000 0.271 43 P C -2.586 174.703 177.300 -0.019 0.000 1.218 43 P CA -0.981 62.104 63.100 -0.026 0.000 0.780 43 P CB 0.044 31.735 31.700 -0.015 0.000 0.901 44 P HA 0.171 nan 4.420 nan 0.000 0.272 44 P C -0.644 176.701 177.300 0.075 0.000 1.230 44 P CA -0.062 63.041 63.100 0.006 0.000 0.788 44 P CB 0.452 32.122 31.700 -0.050 0.000 0.949 45 K N 0.549 121.034 120.400 0.141 0.000 2.477 45 K HA 0.443 4.762 4.320 -0.002 0.000 0.255 45 K C -1.355 175.433 176.600 0.314 0.000 0.952 45 K CA -1.034 55.364 56.287 0.186 0.000 0.826 45 K CB 0.964 33.511 32.500 0.079 0.000 1.331 45 K HN 0.207 nan 8.250 nan 0.000 0.437 46 Y N 2.109 122.524 120.300 0.192 0.000 2.359 46 Y HA 0.167 4.716 4.550 -0.002 0.000 0.330 46 Y C 0.234 176.129 175.900 -0.008 0.000 1.143 46 Y CA 0.088 58.253 58.100 0.108 0.000 1.318 46 Y CB 1.113 39.636 38.460 0.104 0.000 1.234 46 Y HN 0.489 nan 8.280 nan 0.000 0.522 47 V N 5.750 125.226 119.914 -0.731 0.000 2.840 47 V HA 0.172 4.290 4.120 -0.002 0.000 0.234 47 V C 0.142 175.750 176.094 -0.809 0.000 1.159 47 V CA 1.019 62.965 62.300 -0.590 0.000 1.194 47 V CB 0.014 31.659 31.823 -0.297 0.000 0.971 47 V HN 0.847 nan 8.190 nan 0.000 0.494 48 M N -1.570 117.501 119.600 -0.881 0.000 2.956 48 M HA 0.554 5.033 4.480 -0.002 0.000 0.272 48 M C -2.509 173.765 176.300 -0.044 0.000 1.132 48 M CA -0.724 54.308 55.300 -0.447 0.000 0.805 48 M CB 2.204 34.764 32.600 -0.066 0.000 1.639 48 M HN -0.078 nan 8.290 nan 0.000 0.520 49 D N 1.925 122.446 120.400 0.201 0.000 2.181 49 D HA 0.775 5.414 4.640 -0.002 0.000 0.248 49 D C -1.495 174.930 176.300 0.208 0.000 1.020 49 D CA -0.054 54.084 54.000 0.231 0.000 0.891 49 D CB 2.291 43.229 40.800 0.230 0.000 1.187 49 D HN 0.599 nan 8.370 nan 0.000 0.443 50 L N 1.339 122.660 121.223 0.164 0.000 2.482 50 L HA 0.350 4.688 4.340 -0.002 0.000 0.269 50 L C -0.891 176.050 176.870 0.118 0.000 0.967 50 L CA -0.506 54.439 54.840 0.174 0.000 0.851 50 L CB 1.233 43.411 42.059 0.199 0.000 1.242 50 L HN 0.204 nan 8.230 nan 0.000 0.404 51 K N 2.882 123.356 120.400 0.124 0.000 2.109 51 K HA 0.286 4.605 4.320 -0.002 0.000 0.243 51 K C 0.697 177.347 176.600 0.084 0.000 1.006 51 K CA -0.234 56.109 56.287 0.092 0.000 0.917 51 K CB 1.105 33.655 32.500 0.083 0.000 1.081 51 K HN 0.746 nan 8.250 nan 0.000 0.468 52 Q N 0.834 120.678 119.800 0.073 0.000 2.234 52 Q HA -0.220 4.119 4.340 -0.002 0.000 0.206 52 Q C 0.678 176.716 176.000 0.063 0.000 0.980 52 Q CA 2.202 58.043 55.803 0.062 0.000 0.869 52 Q CB -0.173 28.604 28.738 0.066 0.000 0.912 52 Q HN 0.655 nan 8.270 nan 0.000 0.436 53 D N -0.779 119.663 120.400 0.070 0.000 2.340 53 D HA 0.093 4.732 4.640 -0.002 0.000 0.220 53 D C 1.203 177.558 176.300 0.092 0.000 1.039 53 D CA 0.787 54.830 54.000 0.070 0.000 0.866 53 D CB 0.219 41.054 40.800 0.059 0.000 0.913 53 D HN 0.502 nan 8.370 nan 0.000 0.523 54 G N 0.137 109.006 108.800 0.116 0.000 2.175 54 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.244 54 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.244 54 G C 0.356 175.403 174.900 0.245 0.000 0.982 54 G CA 0.290 45.486 45.100 0.161 0.000 0.641 54 G HN 0.783 nan 8.290 nan 0.000 0.527 55 S N 0.393 116.199 115.700 0.177 0.000 2.580 55 S HA 0.691 5.160 4.470 -0.002 0.000 0.274 55 S C -0.123 174.612 174.600 0.225 0.000 1.329 55 S CA 0.397 58.683 58.200 0.142 0.000 1.036 55 S CB 1.034 64.268 63.200 0.056 0.000 0.919 55 S HN 1.475 nan 8.310 nan 0.000 0.515 56 H N -1.421 117.690 119.070 0.068 0.000 3.008 56 H HA 0.769 5.324 4.556 -0.002 0.000 0.354 56 H C -1.488 173.883 175.328 0.071 0.000 1.252 56 H CA -1.148 54.949 56.048 0.080 0.000 1.117 56 H CB 1.172 30.989 29.762 0.091 0.000 1.857 56 H HN 0.511 nan 8.280 nan 0.000 0.547 57 S N 1.130 116.941 115.700 0.186 0.000 2.647 57 S HA 0.372 4.840 4.470 -0.002 0.000 0.300 57 S C -0.693 174.000 174.600 0.154 0.000 1.129 57 S CA -0.871 57.405 58.200 0.126 0.000 1.029 57 S CB 1.609 64.886 63.200 0.128 0.000 1.007 57 S HN 0.698 nan 8.310 nan 0.000 0.484 58 T N 2.676 117.298 114.554 0.114 0.000 2.909 58 T HA 0.537 4.886 4.350 -0.002 0.000 0.289 58 T C 0.957 175.698 174.700 0.067 0.000 1.005 58 T CA -0.349 61.779 62.100 0.046 0.000 1.084 58 T CB 0.962 69.868 68.868 0.064 0.000 0.975 58 T HN 0.708 nan 8.240 nan 0.000 0.509 59 G N 1.338 110.125 108.800 -0.022 0.000 2.606 59 G HA2 0.258 4.216 3.960 -0.002 0.000 0.252 59 G HA3 0.258 4.216 3.960 -0.002 0.000 0.252 59 G C -0.310 174.644 174.900 0.089 0.000 1.206 59 G CA -0.579 44.615 45.100 0.157 0.000 0.861 59 G HN 0.618 nan 8.290 nan 0.000 0.561 60 D N -0.295 120.174 120.400 0.114 0.000 2.493 60 D HA 0.349 4.988 4.640 -0.002 0.000 0.240 60 D C 1.488 177.813 176.300 0.042 0.000 1.142 60 D CA 1.743 55.784 54.000 0.068 0.000 0.872 60 D CB 0.759 41.598 40.800 0.065 0.000 1.173 60 D HN 0.842 nan 8.370 nan 0.000 0.467 61 G N 2.563 111.380 108.800 0.030 0.000 2.189 61 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.267 61 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.267 61 G C 0.452 175.353 174.900 0.002 0.000 0.975 61 G CA -0.212 44.899 45.100 0.018 0.000 0.644 61 G HN 0.487 nan 8.290 nan 0.000 0.537 62 I N 1.832 122.393 120.570 -0.015 0.000 2.496 62 I HA 0.239 4.408 4.170 -0.002 0.000 0.285 62 I C -1.392 174.750 176.117 0.041 0.000 1.080 62 I CA -2.422 58.843 61.300 -0.058 0.000 1.404 62 I CB 0.332 38.251 38.000 -0.134 0.000 1.403 62 I HN -0.105 nan 8.210 nan 0.000 0.539 63 P HA 0.019 nan 4.420 nan 0.000 0.267 63 P C 0.347 177.771 177.300 0.206 0.000 1.200 63 P CA -0.075 63.134 63.100 0.180 0.000 0.772 63 P CB 0.435 32.291 31.700 0.261 0.000 0.855 64 D N 2.022 122.489 120.400 0.112 0.000 2.378 64 D HA -0.117 4.522 4.640 -0.002 0.000 0.227 64 D C 1.130 177.460 176.300 0.049 0.000 1.012 64 D CA 0.757 54.809 54.000 0.088 0.000 0.905 64 D CB -0.324 40.505 40.800 0.050 0.000 0.895 64 D HN 0.271 nan 8.370 nan 0.000 0.532 65 R N -0.888 119.622 120.500 0.018 0.000 2.237 65 R HA 0.052 4.391 4.340 -0.002 0.000 0.219 65 R C -0.012 176.098 176.300 -0.316 0.000 1.080 65 R CA 0.336 56.339 56.100 -0.161 0.000 0.995 65 R CB -0.178 29.977 30.300 -0.241 0.000 0.875 65 R HN 0.180 nan 8.270 nan 0.000 0.462 66 F N 0.719 120.608 119.950 -0.101 0.000 2.411 66 F HA 0.166 4.692 4.527 -0.002 0.000 0.355 66 F C 0.571 176.293 175.800 -0.131 0.000 1.117 66 F CA -0.340 57.567 58.000 -0.155 0.000 1.139 66 F CB 1.371 40.286 39.000 -0.141 0.000 1.120 66 F HN -0.121 nan 8.300 nan 0.000 0.493 67 S N 1.505 117.153 115.700 -0.086 0.000 2.618 67 S HA 0.947 5.415 4.470 -0.002 0.000 0.277 67 S C -0.580 173.772 174.600 -0.413 0.000 1.138 67 S CA -0.885 57.215 58.200 -0.166 0.000 0.844 67 S CB 1.762 64.933 63.200 -0.049 0.000 1.127 67 S HN 0.819 nan 8.310 nan 0.000 0.474 68 G N 0.026 108.257 108.800 -0.947 0.000 2.537 68 G HA2 0.783 4.742 3.960 -0.002 0.000 0.308 68 G HA3 0.783 4.742 3.960 -0.002 0.000 0.308 68 G C -0.765 173.982 174.900 -0.255 0.000 1.237 68 G CA -0.490 44.301 45.100 -0.514 0.000 0.968 68 G HN 1.683 nan 8.290 nan 0.000 0.481 69 S N -1.090 114.636 115.700 0.043 0.000 2.611 69 S HA 0.856 5.325 4.470 -0.002 0.000 0.268 69 S C -0.813 173.914 174.600 0.212 0.000 1.156 69 S CA -0.694 57.601 58.200 0.159 0.000 0.817 69 S CB 1.757 65.060 63.200 0.171 0.000 1.122 69 S HN 0.975 nan 8.310 nan 0.000 0.466 70 S N 0.344 116.152 115.700 0.180 0.000 2.618 70 S HA 0.880 5.349 4.470 -0.002 0.000 0.277 70 S C -1.303 173.364 174.600 0.112 0.000 1.138 70 S CA -0.792 57.444 58.200 0.060 0.000 0.844 70 S CB 1.782 65.003 63.200 0.035 0.000 1.127 70 S HN 1.121 nan 8.310 nan 0.000 0.474 71 S N 0.626 116.342 115.700 0.026 0.000 2.536 71 S HA 0.560 5.028 4.470 -0.002 0.000 0.246 71 S C 0.396 175.008 174.600 0.019 0.000 1.077 71 S CA 0.302 58.556 58.200 0.090 0.000 1.091 71 S CB -0.086 63.255 63.200 0.235 0.000 1.148 71 S HN 1.725 nan 8.310 nan 0.000 0.447 72 G N 4.262 113.074 108.800 0.019 0.000 2.629 72 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.313 72 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.313 72 G C 1.160 176.042 174.900 -0.031 0.000 1.217 72 G CA 0.497 45.596 45.100 -0.001 0.000 0.994 72 G HN 1.824 nan 8.290 nan 0.000 0.549 73 A N -0.253 122.539 122.820 -0.046 0.000 2.123 73 A HA 0.369 4.687 4.320 -0.002 0.000 0.214 73 A C 0.930 178.447 177.584 -0.112 0.000 1.152 73 A CA 1.621 53.615 52.037 -0.071 0.000 0.728 73 A CB -0.135 18.826 19.000 -0.065 0.000 0.814 73 A HN 0.579 nan 8.150 nan 0.000 0.464 74 D N 0.674 120.976 120.400 -0.162 0.000 2.302 74 D HA 0.391 5.030 4.640 -0.002 0.000 0.248 74 D C 0.074 176.090 176.300 -0.474 0.000 1.094 74 D CA 0.312 54.106 54.000 -0.342 0.000 0.897 74 D CB 0.580 41.075 40.800 -0.510 0.000 1.200 74 D HN -0.003 nan 8.370 nan 0.000 0.429 75 R N 2.428 122.670 120.500 -0.429 0.000 2.476 75 R HA 0.337 4.676 4.340 -0.002 0.000 0.305 75 R C -1.026 175.252 176.300 -0.036 0.000 0.965 75 R CA -0.675 55.304 56.100 -0.200 0.000 0.867 75 R CB 0.703 30.944 30.300 -0.098 0.000 1.176 75 R HN 0.470 nan 8.270 nan 0.000 0.447 76 Y N 2.075 122.552 120.300 0.296 0.000 2.409 76 Y HA 0.472 5.021 4.550 -0.002 0.000 0.339 76 Y C 0.153 176.077 175.900 0.040 0.000 1.033 76 Y CA -1.280 56.946 58.100 0.210 0.000 1.094 76 Y CB 1.951 40.441 38.460 0.050 0.000 1.210 76 Y HN 0.307 nan 8.280 nan 0.000 0.456 77 L N 2.666 123.782 121.223 -0.178 0.000 2.305 77 L HA 0.599 4.938 4.340 -0.002 0.000 0.284 77 L C -0.769 175.824 176.870 -0.461 0.000 1.013 77 L CA -0.176 54.257 54.840 -0.680 0.000 0.819 77 L CB 1.175 42.225 42.059 -1.682 0.000 1.227 77 L HN 0.539 nan 8.230 nan 0.000 0.417 78 S N 5.961 121.440 115.700 -0.369 0.000 2.509 78 S HA 0.725 5.194 4.470 -0.002 0.000 0.297 78 S C -0.426 173.882 174.600 -0.486 0.000 1.118 78 S CA -0.427 57.546 58.200 -0.378 0.000 1.074 78 S CB 1.240 64.280 63.200 -0.267 0.000 1.038 78 S HN 0.520 nan 8.310 nan 0.000 0.498 79 I N 2.684 122.900 120.570 -0.591 0.000 2.439 79 I HA 0.278 4.447 4.170 -0.002 0.000 0.283 79 I C 0.209 176.010 176.117 -0.528 0.000 1.023 79 I CA -0.518 60.334 61.300 -0.748 0.000 1.100 79 I CB 1.736 39.173 38.000 -0.937 0.000 1.238 79 I HN 0.616 nan 8.210 nan 0.000 0.445 80 S N 4.084 119.535 115.700 -0.415 0.000 2.610 80 S HA 0.258 4.727 4.470 -0.002 0.000 0.273 80 S C 0.542 174.989 174.600 -0.255 0.000 1.274 80 S CA -0.492 57.541 58.200 -0.278 0.000 1.023 80 S CB 1.181 64.264 63.200 -0.195 0.000 0.962 80 S HN 0.896 nan 8.310 nan 0.000 0.523 81 N N 0.143 118.734 118.700 -0.182 0.000 2.705 81 N HA -0.198 4.540 4.740 -0.002 0.000 0.255 81 N C -0.365 175.057 175.510 -0.146 0.000 1.008 81 N CA 0.110 53.081 53.050 -0.132 0.000 0.742 81 N CB -1.072 37.355 38.487 -0.101 0.000 0.906 81 N HN 0.813 nan 8.380 nan 0.000 0.541 82 I N 1.235 121.697 120.570 -0.180 0.000 2.821 82 I HA -0.153 4.016 4.170 -0.002 0.000 0.294 82 I C 0.586 176.663 176.117 -0.065 0.000 1.210 82 I CA 0.517 61.715 61.300 -0.170 0.000 1.430 82 I CB 0.332 38.206 38.000 -0.210 0.000 1.356 82 I HN 0.291 nan 8.210 nan 0.000 0.563 83 Q N 8.361 128.137 119.800 -0.039 0.000 2.204 83 Q HA 0.351 4.690 4.340 -0.002 0.000 0.254 83 Q C -1.890 174.139 176.000 0.049 0.000 0.981 83 Q CA -1.847 53.961 55.803 0.010 0.000 0.897 83 Q CB 0.758 29.505 28.738 0.015 0.000 1.273 83 Q HN 0.416 nan 8.270 nan 0.000 0.464 84 P HA -0.171 nan 4.420 nan 0.000 0.217 84 P C 0.902 178.240 177.300 0.063 0.000 1.150 84 P CA 1.306 64.443 63.100 0.063 0.000 0.832 84 P CB 0.302 32.028 31.700 0.043 0.000 0.787 85 E N -0.612 119.622 120.200 0.058 0.000 2.478 85 E HA -0.144 4.205 4.350 -0.002 0.000 0.198 85 E C 0.438 177.113 176.600 0.124 0.000 1.046 85 E CA 0.934 57.371 56.400 0.062 0.000 0.870 85 E CB -0.835 28.895 29.700 0.051 0.000 0.818 85 E HN 0.265 nan 8.360 nan 0.000 0.527 86 D N 1.538 122.042 120.400 0.173 0.000 2.355 86 D HA -0.041 4.598 4.640 -0.002 0.000 0.218 86 D C 0.183 176.676 176.300 0.322 0.000 1.004 86 D CA 0.292 54.478 54.000 0.310 0.000 0.880 86 D CB -0.111 40.821 40.800 0.220 0.000 0.911 86 D HN 0.404 nan 8.370 nan 0.000 0.528 87 E N 0.614 120.936 120.200 0.203 0.000 2.351 87 E HA 0.321 4.670 4.350 -0.002 0.000 0.266 87 E C -0.563 176.114 176.600 0.128 0.000 1.031 87 E CA -0.251 56.266 56.400 0.195 0.000 0.911 87 E CB 0.334 30.125 29.700 0.152 0.000 0.986 87 E HN 0.116 nan 8.360 nan 0.000 0.446 88 A N 4.111 127.005 122.820 0.124 0.000 2.456 88 A HA 0.354 4.673 4.320 -0.002 0.000 0.294 88 A C -1.440 176.091 177.584 -0.088 0.000 1.057 88 A CA -0.885 51.111 52.037 -0.067 0.000 0.623 88 A CB 0.600 19.422 19.000 -0.296 0.000 1.338 88 A HN 0.674 nan 8.150 nan 0.000 0.464 89 M N 0.850 120.359 119.600 -0.153 0.000 2.144 89 M HA 0.693 5.172 4.480 -0.002 0.000 0.356 89 M C -1.920 174.257 176.300 -0.205 0.000 1.217 89 M CA 0.060 55.331 55.300 -0.048 0.000 1.087 89 M CB 0.393 32.996 32.600 0.005 0.000 1.609 89 M HN 0.530 nan 8.290 nan 0.000 0.467 90 Y N 5.578 126.012 120.300 0.222 0.000 2.331 90 Y HA 0.617 5.166 4.550 -0.002 0.000 0.338 90 Y C -0.877 175.297 175.900 0.456 0.000 0.992 90 Y CA -0.525 57.764 58.100 0.316 0.000 1.121 90 Y CB 1.113 39.715 38.460 0.237 0.000 1.184 90 Y HN 0.561 nan 8.280 nan 0.000 0.469 91 I N 3.450 124.395 120.570 0.625 0.000 2.545 91 I HA 0.470 4.639 4.170 -0.002 0.000 0.292 91 I C -0.515 175.927 176.117 0.540 0.000 1.040 91 I CA -0.670 60.944 61.300 0.523 0.000 1.068 91 I CB 1.382 39.607 38.000 0.376 0.000 1.251 91 I HN 0.632 nan 8.210 nan 0.000 0.424 92 c N 2.338 121.031 118.600 0.155 0.000 2.358 92 c HA 1.030 5.599 4.570 -0.002 0.000 0.354 92 c C 0.418 174.572 174.090 0.105 0.000 1.183 92 c CA -0.494 55.702 56.329 -0.223 0.000 2.150 92 c CB 0.584 42.528 42.510 -0.944 0.000 2.361 92 c HN 1.008 nan 8.230 nan 0.000 0.535 93 G N -0.560 108.269 108.800 0.048 0.000 2.672 93 G HA2 0.721 4.680 3.960 -0.002 0.000 0.292 93 G HA3 0.721 4.680 3.960 -0.002 0.000 0.292 93 G C -1.746 172.940 174.900 -0.355 0.000 1.375 93 G CA -0.519 44.507 45.100 -0.125 0.000 0.890 93 G HN 1.727 nan 8.290 nan 0.000 0.476 94 V N -0.328 119.028 119.914 -0.929 0.000 2.924 94 V HA 0.855 4.974 4.120 -0.002 0.000 0.300 94 V C -0.072 175.450 176.094 -0.953 0.000 1.227 94 V CA 0.359 62.273 62.300 -0.644 0.000 0.954 94 V CB 1.904 33.542 31.823 -0.308 0.000 1.055 94 V HN 1.551 nan 8.190 nan 0.000 0.429 95 G N 2.891 111.443 108.800 -0.412 0.000 2.537 95 G HA2 0.758 4.716 3.960 -0.002 0.000 0.308 95 G HA3 0.758 4.716 3.960 -0.002 0.000 0.308 95 G C -1.849 173.007 174.900 -0.073 0.000 1.237 95 G CA -0.345 44.641 45.100 -0.190 0.000 0.968 95 G HN 0.835 nan 8.290 nan 0.000 0.481 96 D N -1.292 119.100 120.400 -0.013 0.000 2.663 96 D HA 0.503 5.142 4.640 -0.002 0.000 0.233 96 D C -0.540 175.839 176.300 0.133 0.000 1.240 96 D CA -0.320 53.676 54.000 -0.007 0.000 0.774 96 D CB 1.898 42.640 40.800 -0.097 0.000 1.443 96 D HN 0.568 nan 8.370 nan 0.000 0.441 97 T N 0.202 114.823 114.554 0.112 0.000 2.779 97 T HA 0.709 5.057 4.350 -0.002 0.000 0.280 97 T C -0.356 174.384 174.700 0.068 0.000 0.987 97 T CA -0.639 61.543 62.100 0.136 0.000 0.966 97 T CB 0.610 69.539 68.868 0.102 0.000 0.933 97 T HN 0.202 nan 8.240 nan 0.000 0.442 98 I N 4.022 124.632 120.570 0.067 0.000 2.390 98 I HA 0.455 4.623 4.170 -0.002 0.000 0.283 98 I C 0.680 176.824 176.117 0.045 0.000 1.016 98 I CA -0.102 61.228 61.300 0.050 0.000 1.151 98 I CB 0.750 38.776 38.000 0.044 0.000 1.293 98 I HN 0.899 nan 8.210 nan 0.000 0.458 99 K N 3.633 124.055 120.400 0.036 0.000 2.679 99 K HA -0.297 4.022 4.320 -0.002 0.000 0.152 99 K C 0.360 176.979 176.600 0.031 0.000 1.072 99 K CA 1.714 58.018 56.287 0.029 0.000 0.373 99 K CB -0.605 31.910 32.500 0.026 0.000 0.710 99 K HN 0.581 nan 8.250 nan 0.000 0.730 100 E N 1.557 121.776 120.200 0.032 0.000 2.465 100 E HA 0.083 4.432 4.350 -0.002 0.000 0.195 100 E C -0.053 176.579 176.600 0.053 0.000 1.028 100 E CA -0.027 56.392 56.400 0.032 0.000 0.899 100 E CB 0.703 30.416 29.700 0.021 0.000 1.032 100 E HN 0.239 nan 8.360 nan 0.000 0.468 101 Q N 0.869 120.709 119.800 0.068 0.000 2.256 101 Q HA 0.307 4.645 4.340 -0.002 0.000 0.257 101 Q C -1.179 174.922 176.000 0.169 0.000 0.936 101 Q CA -0.779 55.082 55.803 0.096 0.000 0.903 101 Q CB 0.746 29.520 28.738 0.060 0.000 1.263 101 Q HN 0.099 nan 8.270 nan 0.000 0.440 102 F N 4.846 124.799 119.950 0.004 0.000 2.443 102 F HA 0.569 5.094 4.527 -0.002 0.000 0.335 102 F C -1.159 174.651 175.800 0.017 0.000 1.104 102 F CA -0.763 57.242 58.000 0.009 0.000 1.013 102 F CB 1.420 40.428 39.000 0.014 0.000 1.136 102 F HN 0.376 nan 8.300 nan 0.000 0.470 103 V N 4.276 123.892 119.914 -0.497 0.000 2.789 103 V HA 0.638 4.756 4.120 -0.002 0.000 0.311 103 V C -2.226 173.374 176.094 -0.824 0.000 1.073 103 V CA -0.928 61.066 62.300 -0.510 0.000 0.921 103 V CB 1.475 33.145 31.823 -0.255 0.000 1.009 103 V HN 0.862 nan 8.190 nan 0.000 0.426 104 Y N 2.751 122.609 120.300 -0.737 0.000 2.396 104 Y HA 0.792 5.341 4.550 -0.002 0.000 0.332 104 Y C -1.126 174.523 175.900 -0.418 0.000 1.034 104 Y CA -0.648 57.069 58.100 -0.638 0.000 1.057 104 Y CB 2.232 40.310 38.460 -0.637 0.000 1.220 104 Y HN 0.745 nan 8.280 nan 0.000 0.440 105 V N 6.833 126.289 119.914 -0.763 0.000 2.604 105 V HA 0.483 4.602 4.120 -0.002 0.000 0.305 105 V C -0.935 174.850 176.094 -0.515 0.000 1.043 105 V CA -0.796 61.246 62.300 -0.430 0.000 0.888 105 V CB 1.674 33.294 31.823 -0.338 0.000 0.995 105 V HN 0.623 nan 8.190 nan 0.000 0.429 106 F N 1.551 121.472 119.950 -0.048 0.000 2.470 106 F HA 0.747 5.273 4.527 -0.002 0.000 0.329 106 F C 1.054 176.840 175.800 -0.022 0.000 1.072 106 F CA -0.280 57.725 58.000 0.008 0.000 0.989 106 F CB 1.654 40.688 39.000 0.056 0.000 1.193 106 F HN 0.611 nan 8.300 nan 0.000 0.481 107 G N 0.164 109.075 108.800 0.186 0.000 2.621 107 G HA2 0.376 4.334 3.960 -0.002 0.000 0.271 107 G HA3 0.376 4.334 3.960 -0.002 0.000 0.271 107 G C 0.956 175.941 174.900 0.142 0.000 1.236 107 G CA -0.258 44.905 45.100 0.106 0.000 0.958 107 G HN 0.905 nan 8.290 nan 0.000 0.512 108 G N -1.580 107.286 108.800 0.110 0.000 2.650 108 G HA2 0.468 4.427 3.960 -0.002 0.000 0.214 108 G HA3 0.468 4.427 3.960 -0.002 0.000 0.214 108 G C 0.973 175.944 174.900 0.119 0.000 1.136 108 G CA 0.950 46.110 45.100 0.099 0.000 0.789 108 G HN 1.973 nan 8.290 nan 0.000 0.536 109 G N -1.480 107.421 108.800 0.169 0.000 2.777 109 G HA2 0.082 4.041 3.960 -0.002 0.000 0.686 109 G HA3 0.082 4.041 3.960 -0.002 0.000 0.686 109 G C -0.513 174.515 174.900 0.213 0.000 1.177 109 G CA -0.344 44.881 45.100 0.208 0.000 0.775 109 G HN 0.563 nan 8.290 nan 0.000 0.613 110 T N 2.965 117.689 114.554 0.284 0.000 2.791 110 T HA 0.502 4.851 4.350 -0.002 0.000 0.288 110 T C 0.352 175.212 174.700 0.267 0.000 0.999 110 T CA -0.656 61.605 62.100 0.268 0.000 0.952 110 T CB 1.158 70.219 68.868 0.322 0.000 0.938 110 T HN 0.622 nan 8.240 nan 0.000 0.444 111 K N 2.530 123.046 120.400 0.193 0.000 2.316 111 K HA 0.454 4.773 4.320 -0.002 0.000 0.289 111 K C -0.544 176.181 176.600 0.210 0.000 1.070 111 K CA -0.506 55.885 56.287 0.174 0.000 0.928 111 K CB 0.842 33.414 32.500 0.120 0.000 1.039 111 K HN 0.282 nan 8.250 nan 0.000 0.480 112 V N 3.426 123.508 119.914 0.281 0.000 2.394 112 V HA 0.191 4.310 4.120 -0.002 0.000 0.282 112 V C -0.029 176.218 176.094 0.256 0.000 1.031 112 V CA -0.587 61.908 62.300 0.324 0.000 0.881 112 V CB 1.655 33.781 31.823 0.504 0.000 0.982 112 V HN 0.750 nan 8.190 nan 0.000 0.451 113 T N 4.362 119.032 114.554 0.194 0.000 2.824 113 T HA 0.494 4.842 4.350 -0.002 0.000 0.280 113 T C -0.299 174.508 174.700 0.177 0.000 0.995 113 T CA -0.379 61.819 62.100 0.163 0.000 1.009 113 T CB 1.724 70.648 68.868 0.093 0.000 0.955 113 T HN 0.314 nan 8.240 nan 0.000 0.452 114 V N 5.208 125.230 119.914 0.180 0.000 2.304 114 V HA 0.323 4.442 4.120 -0.002 0.000 0.269 114 V C 0.275 176.443 176.094 0.123 0.000 1.036 114 V CA -0.604 61.795 62.300 0.165 0.000 0.840 114 V CB 0.182 32.096 31.823 0.152 0.000 1.036 114 V HN 0.718 nan 8.190 nan 0.000 0.466 115 L N 3.392 124.672 121.223 0.095 0.000 2.479 115 L HA 0.570 4.908 4.340 -0.002 0.000 0.248 115 L C 1.502 178.408 176.870 0.060 0.000 1.205 115 L CA 0.378 55.255 54.840 0.062 0.000 0.817 115 L CB 0.312 42.390 42.059 0.032 0.000 1.162 115 L HN 0.808 nan 8.230 nan 0.000 0.486 116 G N 0.135 108.962 108.800 0.044 0.000 2.198 116 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.260 116 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.260 116 G C 0.083 175.012 174.900 0.049 0.000 1.025 116 G CA -0.016 45.107 45.100 0.039 0.000 0.769 116 G HN 0.661 nan 8.290 nan 0.000 0.507 117 E N 0.223 120.463 120.200 0.067 0.000 2.349 117 E HA 0.380 4.728 4.350 -0.002 0.000 0.262 117 E C -2.101 174.542 176.600 0.072 0.000 1.088 117 E CA -1.814 54.631 56.400 0.075 0.000 0.899 117 E CB 0.536 30.300 29.700 0.106 0.000 1.044 117 E HN 0.129 nan 8.360 nan 0.000 0.420 118 P HA -0.057 nan 4.420 nan 0.000 0.263 118 P C -0.626 176.728 177.300 0.090 0.000 1.195 118 P CA 0.349 63.487 63.100 0.064 0.000 0.762 118 P CB 0.335 32.067 31.700 0.054 0.000 0.799 119 K N 2.126 122.578 120.400 0.087 0.000 2.295 119 K HA 0.344 4.663 4.320 -0.002 0.000 0.270 119 K C -0.418 176.270 176.600 0.147 0.000 1.011 119 K CA -0.138 56.227 56.287 0.129 0.000 0.953 119 K CB 0.282 32.837 32.500 0.091 0.000 0.956 119 K HN 0.318 nan 8.250 nan 0.000 0.477 120 S N 2.337 118.167 115.700 0.217 0.000 2.750 120 S HA 0.189 4.658 4.470 -0.002 0.000 0.276 120 S C -1.151 173.550 174.600 0.168 0.000 1.165 120 S CA -0.695 57.600 58.200 0.158 0.000 1.047 120 S CB 1.225 64.498 63.200 0.123 0.000 1.056 120 S HN 0.699 nan 8.310 nan 0.000 0.481 121 T N 7.016 121.645 114.554 0.126 0.000 2.926 121 T HA 0.319 4.667 4.350 -0.002 0.000 0.307 121 T C -2.339 172.346 174.700 -0.025 0.000 1.059 121 T CA -0.492 61.650 62.100 0.070 0.000 1.122 121 T CB 0.598 69.513 68.868 0.079 0.000 0.972 121 T HN 0.522 nan 8.240 nan 0.000 0.545 122 P HA 0.188 nan 4.420 nan 0.000 0.275 122 P C -0.542 176.729 177.300 -0.048 0.000 1.228 122 P CA -0.337 62.714 63.100 -0.082 0.000 0.786 122 P CB 0.543 32.048 31.700 -0.326 0.000 0.927 123 T N 3.016 117.570 114.554 0.001 0.000 2.875 123 T HA 0.486 4.835 4.350 -0.002 0.000 0.284 123 T C -0.087 174.587 174.700 -0.043 0.000 0.995 123 T CA -0.405 61.683 62.100 -0.020 0.000 1.060 123 T CB 0.208 69.076 68.868 0.001 0.000 0.967 123 T HN 0.197 nan 8.240 nan 0.000 0.476 124 L N 3.289 124.467 121.223 -0.076 0.000 2.356 124 L HA 0.515 4.854 4.340 -0.002 0.000 0.277 124 L C -0.152 176.646 176.870 -0.120 0.000 0.996 124 L CA -0.826 53.949 54.840 -0.108 0.000 0.822 124 L CB 1.961 43.932 42.059 -0.147 0.000 1.256 124 L HN 0.594 nan 8.230 nan 0.000 0.413 125 T N 2.542 117.014 114.554 -0.138 0.000 2.809 125 T HA 0.514 4.863 4.350 -0.002 0.000 0.284 125 T C -0.158 174.361 174.700 -0.301 0.000 0.992 125 T CA -0.546 61.411 62.100 -0.237 0.000 0.957 125 T CB 1.937 70.667 68.868 -0.230 0.000 0.942 125 T HN 0.379 nan 8.240 nan 0.000 0.439 126 V N 0.830 120.529 119.914 -0.358 0.000 2.581 126 V HA 0.867 4.986 4.120 -0.002 0.000 0.303 126 V C -1.085 174.754 176.094 -0.425 0.000 1.041 126 V CA -1.127 61.029 62.300 -0.240 0.000 0.907 126 V CB 1.212 32.993 31.823 -0.070 0.000 0.994 126 V HN 0.766 nan 8.190 nan 0.000 0.442 127 F N 3.855 123.829 119.950 0.041 0.000 2.551 127 F HA 0.770 5.296 4.527 -0.001 0.000 0.316 127 F C -2.247 173.528 175.800 -0.041 0.000 1.089 127 F CA -1.936 56.070 58.000 0.010 0.000 0.915 127 F CB 2.942 41.940 39.000 -0.005 0.000 1.186 127 F HN 0.436 nan 8.300 nan 0.000 0.456 128 P HA 0.390 nan 4.420 nan 0.000 0.287 128 P C -2.831 174.281 177.300 -0.313 0.000 1.296 128 P CA -2.089 60.888 63.100 -0.204 0.000 0.811 128 P CB 0.574 32.265 31.700 -0.015 0.000 1.211 129 P HA 0.044 nan 4.420 nan 0.000 0.269 129 P C 0.158 177.312 177.300 -0.242 0.000 1.209 129 P CA 0.249 63.064 63.100 -0.476 0.000 0.776 129 P CB 0.054 31.329 31.700 -0.708 0.000 0.876 130 S N 0.258 115.863 115.700 -0.157 0.000 2.592 130 S HA 0.111 4.580 4.470 -0.002 0.000 0.271 130 S C 1.481 176.042 174.600 -0.065 0.000 1.326 130 S CA 0.153 58.301 58.200 -0.087 0.000 1.024 130 S CB 0.585 63.737 63.200 -0.080 0.000 0.921 130 S HN 0.513 nan 8.310 nan 0.000 0.527 131 S N 1.281 116.968 115.700 -0.022 0.000 2.382 131 S HA -0.194 4.274 4.470 -0.002 0.000 0.228 131 S C 1.382 175.976 174.600 -0.009 0.000 1.027 131 S CA 1.175 59.376 58.200 0.003 0.000 0.991 131 S CB -0.854 62.359 63.200 0.022 0.000 0.823 131 S HN 0.835 nan 8.310 nan 0.000 0.469 132 E N 1.263 121.451 120.200 -0.021 0.000 2.051 132 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 132 E C 2.234 178.816 176.600 -0.030 0.000 0.991 132 E CA 1.406 57.792 56.400 -0.022 0.000 0.799 132 E CB -0.246 29.438 29.700 -0.028 0.000 0.748 132 E HN 0.806 nan 8.360 nan 0.000 0.449 133 E N 0.995 121.166 120.200 -0.049 0.000 2.110 133 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 133 E C 2.167 178.739 176.600 -0.047 0.000 0.988 133 E CA 0.602 56.968 56.400 -0.057 0.000 0.804 133 E CB 0.000 29.649 29.700 -0.084 0.000 0.745 133 E HN 0.208 nan 8.360 nan 0.000 0.458 134 L N 0.739 121.936 121.223 -0.044 0.000 2.046 134 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 134 L C 2.360 179.237 176.870 0.012 0.000 1.077 134 L CA 1.313 56.147 54.840 -0.009 0.000 0.747 134 L CB -0.274 41.800 42.059 0.025 0.000 0.896 134 L HN 0.052 nan 8.230 nan 0.000 0.432 135 K N 0.163 120.567 120.400 0.007 0.000 2.589 135 K HA -0.166 4.152 4.320 -0.002 0.000 0.195 135 K C 0.864 177.466 176.600 0.004 0.000 1.040 135 K CA 0.869 57.162 56.287 0.010 0.000 0.950 135 K CB -0.090 32.413 32.500 0.005 0.000 0.781 135 K HN 0.483 nan 8.250 nan 0.000 0.486 136 E N -0.131 120.067 120.200 -0.004 0.000 2.603 136 E HA 0.107 4.455 4.350 -0.002 0.000 0.211 136 E C -0.336 176.261 176.600 -0.004 0.000 0.995 136 E CA -0.224 56.171 56.400 -0.008 0.000 0.990 136 E CB 0.522 30.210 29.700 -0.020 0.000 1.036 136 E HN 0.196 nan 8.360 nan 0.000 0.475 137 N N 0.863 119.568 118.700 0.007 0.000 2.979 137 N HA -0.137 4.602 4.740 -0.002 0.000 0.234 137 N C -0.497 175.019 175.510 0.009 0.000 0.938 137 N CA 1.163 54.223 53.050 0.016 0.000 0.961 137 N CB -0.703 37.791 38.487 0.011 0.000 1.089 137 N HN 0.188 nan 8.380 nan 0.000 0.576 138 K N 0.043 120.437 120.400 -0.010 0.000 2.400 138 K HA 0.847 5.166 4.320 -0.002 0.000 0.246 138 K C -0.951 175.609 176.600 -0.066 0.000 0.995 138 K CA -0.371 55.899 56.287 -0.028 0.000 0.840 138 K CB 2.304 34.782 32.500 -0.036 0.000 1.293 138 K HN 0.118 nan 8.250 nan 0.000 0.445 139 A N 1.083 123.842 122.820 -0.102 0.000 2.456 139 A HA 0.493 4.812 4.320 -0.002 0.000 0.288 139 A C -1.304 176.138 177.584 -0.238 0.000 1.042 139 A CA -0.617 51.288 52.037 -0.220 0.000 0.738 139 A CB 1.518 20.347 19.000 -0.285 0.000 1.266 139 A HN 0.479 nan 8.150 nan 0.000 0.407 140 T N 3.630 118.038 114.554 -0.243 0.000 2.809 140 T HA 0.541 4.889 4.350 -0.002 0.000 0.284 140 T C -0.281 174.258 174.700 -0.269 0.000 0.992 140 T CA -0.297 61.673 62.100 -0.216 0.000 0.957 140 T CB 0.645 69.478 68.868 -0.059 0.000 0.942 140 T HN 0.492 nan 8.240 nan 0.000 0.439 141 L N 3.367 124.358 121.223 -0.387 0.000 2.292 141 L HA 0.614 4.952 4.340 -0.002 0.000 0.284 141 L C -0.302 176.511 176.870 -0.095 0.000 1.065 141 L CA -1.005 53.656 54.840 -0.298 0.000 0.806 141 L CB 1.212 43.000 42.059 -0.452 0.000 1.175 141 L HN 0.315 nan 8.230 nan 0.000 0.431 142 V N 2.240 122.212 119.914 0.098 0.000 2.459 142 V HA 0.291 4.410 4.120 -0.002 0.000 0.295 142 V C -0.324 175.867 176.094 0.161 0.000 1.029 142 V CA -0.559 61.787 62.300 0.076 0.000 0.874 142 V CB 1.999 33.925 31.823 0.171 0.000 0.985 142 V HN 0.903 nan 8.190 nan 0.000 0.438 143 c N 7.285 125.912 118.600 0.044 0.000 2.344 143 c HA 0.611 5.180 4.570 -0.002 0.000 0.326 143 c C -0.360 173.672 174.090 -0.096 0.000 1.201 143 c CA -0.639 55.673 56.329 -0.028 0.000 1.410 143 c CB -0.594 41.812 42.510 -0.174 0.000 2.070 143 c HN 0.865 nan 8.230 nan 0.000 0.445 144 L N 7.035 128.235 121.223 -0.039 0.000 2.260 144 L HA 0.481 4.820 4.340 -0.002 0.000 0.289 144 L C -0.553 176.312 176.870 -0.009 0.000 1.057 144 L CA -0.336 54.503 54.840 -0.001 0.000 0.811 144 L CB 0.852 42.954 42.059 0.073 0.000 1.184 144 L HN 0.502 nan 8.230 nan 0.000 0.429 145 I N 3.229 123.816 120.570 0.029 0.000 2.312 145 I HA 0.331 4.499 4.170 -0.002 0.000 0.290 145 I C 0.447 176.717 176.117 0.254 0.000 1.008 145 I CA 0.269 61.608 61.300 0.064 0.000 1.226 145 I CB 1.387 39.379 38.000 -0.015 0.000 1.371 145 I HN 0.607 nan 8.210 nan 0.000 0.468 146 S N 3.563 119.391 115.700 0.213 0.000 2.697 146 S HA 0.657 5.126 4.470 -0.002 0.000 0.289 146 S C 0.178 174.891 174.600 0.188 0.000 1.149 146 S CA -0.700 57.613 58.200 0.190 0.000 0.850 146 S CB 1.460 64.706 63.200 0.077 0.000 1.151 146 S HN 0.565 nan 8.310 nan 0.000 0.491 147 N N -0.656 118.075 118.700 0.053 0.000 2.747 147 N HA -0.161 4.578 4.740 -0.002 0.000 0.249 147 N C -0.573 174.990 175.510 0.089 0.000 1.107 147 N CA 1.267 54.336 53.050 0.033 0.000 0.707 147 N CB -1.983 36.528 38.487 0.040 0.000 1.054 147 N HN 0.744 nan 8.380 nan 0.000 0.555 148 F N -1.875 118.066 119.950 -0.016 0.000 2.507 148 F HA 0.837 5.363 4.527 -0.002 0.000 0.327 148 F C 0.371 176.238 175.800 0.113 0.000 1.068 148 F CA -1.005 56.939 58.000 -0.092 0.000 0.965 148 F CB 1.954 40.711 39.000 -0.405 0.000 1.192 148 F HN -0.019 nan 8.300 nan 0.000 0.476 149 S N 3.201 119.104 115.700 0.337 0.000 2.592 149 S HA 0.503 4.971 4.470 -0.002 0.000 0.275 149 S C -2.987 171.853 174.600 0.399 0.000 1.169 149 S CA -1.128 57.285 58.200 0.355 0.000 0.958 149 S CB 1.651 65.018 63.200 0.279 0.000 1.095 149 S HN 0.647 nan 8.310 nan 0.000 0.471 150 P HA 0.161 nan 4.420 nan 0.000 0.275 150 P C 0.784 178.076 177.300 -0.013 0.000 1.270 150 P CA -0.171 62.971 63.100 0.070 0.000 0.791 150 P CB 0.401 32.095 31.700 -0.010 0.000 1.089 151 S N -1.669 113.650 115.700 -0.635 0.000 2.489 151 S HA 0.051 4.520 4.470 -0.002 0.000 0.228 151 S C 1.336 175.934 174.600 -0.002 0.000 0.995 151 S CA 0.228 58.026 58.200 -0.670 0.000 0.934 151 S CB -1.286 61.077 63.200 -1.395 0.000 0.771 151 S HN 0.683 nan 8.310 nan 0.000 0.522 152 G N 1.999 110.787 108.800 -0.021 0.000 2.354 152 G HA2 0.485 4.444 3.960 -0.002 0.000 0.266 152 G HA3 0.485 4.444 3.960 -0.002 0.000 0.266 152 G C -0.410 174.510 174.900 0.033 0.000 1.242 152 G CA 0.081 45.184 45.100 0.005 0.000 0.923 152 G HN 1.043 nan 8.290 nan 0.000 0.476 153 V N -0.251 119.642 119.914 -0.035 0.000 3.087 153 V HA 0.857 4.976 4.120 -0.002 0.000 0.306 153 V C -0.346 175.693 176.094 -0.090 0.000 1.187 153 V CA -1.031 61.198 62.300 -0.118 0.000 0.999 153 V CB 1.881 33.479 31.823 -0.376 0.000 1.049 153 V HN 0.583 nan 8.190 nan 0.000 0.431 154 T N 2.347 116.845 114.554 -0.093 0.000 2.809 154 T HA 0.685 5.033 4.350 -0.002 0.000 0.284 154 T C -0.457 174.188 174.700 -0.091 0.000 0.992 154 T CA -0.390 61.672 62.100 -0.064 0.000 0.957 154 T CB 1.444 70.286 68.868 -0.044 0.000 0.942 154 T HN 0.780 nan 8.240 nan 0.000 0.439 155 V N 2.490 122.360 119.914 -0.075 0.000 2.532 155 V HA 0.923 5.042 4.120 -0.002 0.000 0.295 155 V C 0.184 176.241 176.094 -0.061 0.000 1.041 155 V CA -0.688 61.543 62.300 -0.116 0.000 0.926 155 V CB 1.375 33.128 31.823 -0.116 0.000 0.992 155 V HN 1.095 nan 8.190 nan 0.000 0.457 156 A N 3.291 126.034 122.820 -0.128 0.000 2.566 156 A HA 0.928 5.247 4.320 -0.002 0.000 0.292 156 A C -2.079 175.438 177.584 -0.111 0.000 1.112 156 A CA -0.625 51.400 52.037 -0.019 0.000 0.707 156 A CB 1.476 20.472 19.000 -0.007 0.000 1.302 156 A HN 0.754 nan 8.150 nan 0.000 0.409 157 W N 0.207 121.517 121.300 0.018 0.000 2.864 157 W HA 0.688 5.346 4.660 -0.002 0.000 0.343 157 W C -0.234 176.317 176.519 0.054 0.000 1.109 157 W CA -0.245 57.125 57.345 0.041 0.000 1.192 157 W CB 2.236 31.730 29.460 0.057 0.000 1.426 157 W HN 0.604 nan 8.180 nan 0.000 0.529 158 K N 1.552 122.145 120.400 0.321 0.000 2.422 158 K HA 0.823 5.142 4.320 -0.002 0.000 0.251 158 K C -1.047 175.650 176.600 0.161 0.000 0.933 158 K CA -1.056 55.342 56.287 0.185 0.000 0.798 158 K CB 2.214 34.763 32.500 0.082 0.000 1.238 158 K HN 0.414 nan 8.250 nan 0.000 0.428 159 A N 2.723 125.553 122.820 0.018 0.000 2.285 159 A HA 0.405 4.724 4.320 -0.002 0.000 0.310 159 A C -0.545 176.956 177.584 -0.139 0.000 1.266 159 A CA -0.559 51.303 52.037 -0.292 0.000 0.832 159 A CB 0.069 18.878 19.000 -0.319 0.000 1.163 159 A HN 0.853 nan 8.150 nan 0.000 0.499 160 N N 1.520 120.109 118.700 -0.186 0.000 2.714 160 N HA -0.210 4.529 4.740 -0.002 0.000 0.253 160 N C 1.114 176.604 175.510 -0.033 0.000 1.024 160 N CA 2.383 55.391 53.050 -0.071 0.000 0.726 160 N CB -1.225 37.261 38.487 -0.002 0.000 0.908 160 N HN 2.029 nan 8.380 nan 0.000 0.542 161 G N -2.304 106.478 108.800 -0.031 0.000 2.270 161 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.268 161 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.268 161 G C 0.317 175.223 174.900 0.009 0.000 0.982 161 G CA 1.097 46.192 45.100 -0.008 0.000 0.628 161 G HN 0.599 nan 8.290 nan 0.000 0.544 162 T N 3.916 118.482 114.554 0.019 0.000 2.837 162 T HA 0.555 4.904 4.350 -0.002 0.000 0.285 162 T C -2.081 172.654 174.700 0.058 0.000 0.984 162 T CA -0.749 61.372 62.100 0.036 0.000 1.049 162 T CB 2.398 71.292 68.868 0.043 0.000 0.947 162 T HN 0.194 nan 8.240 nan 0.000 0.472 163 P HA 0.220 nan 4.420 nan 0.000 0.267 163 P C -0.753 176.607 177.300 0.099 0.000 1.205 163 P CA -0.058 63.090 63.100 0.081 0.000 0.765 163 P CB 0.522 32.257 31.700 0.058 0.000 0.828 164 I N 2.235 122.890 120.570 0.141 0.000 2.607 164 I HA 0.339 4.508 4.170 -0.002 0.000 0.305 164 I C 1.255 177.449 176.117 0.127 0.000 0.995 164 I CA -0.418 60.963 61.300 0.134 0.000 1.148 164 I CB 1.853 39.951 38.000 0.162 0.000 1.323 164 I HN 0.310 nan 8.210 nan 0.000 0.461 165 T N 0.575 115.186 114.554 0.096 0.000 3.413 165 T HA 0.036 4.385 4.350 -0.002 0.000 0.187 165 T C -0.182 174.562 174.700 0.073 0.000 0.961 165 T CA -0.355 61.797 62.100 0.086 0.000 1.085 165 T CB -0.044 68.865 68.868 0.069 0.000 1.345 165 T HN 0.692 nan 8.240 nan 0.000 0.326 166 Q N 1.850 121.685 119.800 0.059 0.000 2.320 166 Q HA 0.355 4.694 4.340 -0.002 0.000 0.311 166 Q C 0.811 176.840 176.000 0.048 0.000 1.083 166 Q CA 0.728 56.561 55.803 0.051 0.000 1.001 166 Q CB -0.207 28.556 28.738 0.043 0.000 1.074 166 Q HN 0.809 nan 8.270 nan 0.000 0.379 167 G N 1.436 110.274 108.800 0.064 0.000 2.168 167 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.197 167 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.197 167 G C -0.176 174.783 174.900 0.098 0.000 0.997 167 G CA -0.192 44.963 45.100 0.092 0.000 0.658 167 G HN 0.606 nan 8.290 nan 0.000 0.513 168 V N 0.760 120.723 119.914 0.082 0.000 2.547 168 V HA 0.726 4.845 4.120 -0.002 0.000 0.299 168 V C -0.667 175.523 176.094 0.160 0.000 1.040 168 V CA -0.889 61.444 62.300 0.054 0.000 0.913 168 V CB 1.993 33.888 31.823 0.120 0.000 0.992 168 V HN 0.206 nan 8.190 nan 0.000 0.449 169 D N 1.978 122.493 120.400 0.191 0.000 2.686 169 D HA 0.454 5.093 4.640 -0.002 0.000 0.249 169 D C -0.808 175.672 176.300 0.300 0.000 1.260 169 D CA -0.142 54.018 54.000 0.267 0.000 0.910 169 D CB 2.463 43.485 40.800 0.369 0.000 1.323 169 D HN 0.553 nan 8.370 nan 0.000 0.561 170 T N 0.753 115.445 114.554 0.229 0.000 2.841 170 T HA 0.415 4.764 4.350 -0.002 0.000 0.283 170 T C 0.581 175.388 174.700 0.179 0.000 1.000 170 T CA -0.676 61.538 62.100 0.190 0.000 0.977 170 T CB 1.603 70.553 68.868 0.136 0.000 0.979 170 T HN 0.329 nan 8.240 nan 0.000 0.446 171 S N 3.478 119.287 115.700 0.182 0.000 2.661 171 S HA 0.380 4.849 4.470 -0.002 0.000 0.265 171 S C 0.158 174.843 174.600 0.141 0.000 1.225 171 S CA -0.845 57.457 58.200 0.170 0.000 0.986 171 S CB 0.339 63.650 63.200 0.186 0.000 1.008 171 S HN 0.589 nan 8.310 nan 0.000 0.565 172 N N 2.096 120.876 118.700 0.134 0.000 2.463 172 N HA 0.439 5.178 4.740 -0.002 0.000 0.270 172 N C -2.450 173.163 175.510 0.172 0.000 1.205 172 N CA -1.336 51.793 53.050 0.132 0.000 0.974 172 N CB 0.338 38.892 38.487 0.112 0.000 1.197 172 N HN 0.543 nan 8.380 nan 0.000 0.504 173 P HA 0.167 nan 4.420 nan 0.000 0.272 173 P C -0.831 176.640 177.300 0.285 0.000 1.230 173 P CA 0.019 63.300 63.100 0.303 0.000 0.788 173 P CB 0.664 32.563 31.700 0.331 0.000 0.949 174 T N 0.381 115.090 114.554 0.259 0.000 2.952 174 T HA 0.266 4.614 4.350 -0.002 0.000 0.305 174 T C -0.342 174.309 174.700 -0.083 0.000 1.064 174 T CA -0.712 61.463 62.100 0.126 0.000 1.008 174 T CB 1.537 70.444 68.868 0.065 0.000 1.078 174 T HN 0.233 nan 8.240 nan 0.000 0.459 175 K N 2.122 122.372 120.400 -0.250 0.000 2.485 175 K HA 0.200 4.518 4.320 -0.002 0.000 0.277 175 K C -0.133 176.263 176.600 -0.339 0.000 0.990 175 K CA 0.339 56.296 56.287 -0.551 0.000 0.994 175 K CB 0.359 32.616 32.500 -0.405 0.000 0.906 175 K HN 0.683 nan 8.250 nan 0.000 0.488 176 E N 3.238 123.213 120.200 -0.374 0.000 2.428 176 E HA 0.301 4.650 4.350 -0.002 0.000 0.307 176 E C -0.120 176.354 176.600 -0.210 0.000 0.902 176 E CA 0.139 56.408 56.400 -0.217 0.000 0.799 176 E CB 0.420 30.022 29.700 -0.164 0.000 1.351 176 E HN 0.831 nan 8.360 nan 0.000 0.392 177 G N 4.764 113.473 108.800 -0.151 0.000 2.596 177 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.295 177 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.295 177 G C 0.554 175.360 174.900 -0.156 0.000 1.240 177 G CA 0.434 45.463 45.100 -0.118 0.000 0.985 177 G HN 0.657 nan 8.290 nan 0.000 0.555 178 N N 1.183 119.812 118.700 -0.118 0.000 2.422 178 N HA 0.067 4.806 4.740 -0.002 0.000 0.181 178 N C 0.933 176.356 175.510 -0.146 0.000 1.080 178 N CA 1.158 54.143 53.050 -0.107 0.000 0.893 178 N CB 0.209 38.676 38.487 -0.033 0.000 0.973 178 N HN 0.530 nan 8.380 nan 0.000 0.456 179 K N -0.032 120.261 120.400 -0.178 0.000 2.488 179 K HA 0.471 4.789 4.320 -0.002 0.000 0.255 179 K C -0.353 175.982 176.600 -0.441 0.000 1.036 179 K CA -0.164 56.022 56.287 -0.168 0.000 0.990 179 K CB 0.569 33.000 32.500 -0.116 0.000 1.304 179 K HN -0.189 nan 8.250 nan 0.000 0.505 180 F N -0.247 119.373 119.950 -0.550 0.000 2.620 180 F HA 0.588 5.114 4.527 -0.002 0.000 0.320 180 F C -0.374 174.839 175.800 -0.979 0.000 1.069 180 F CA -0.978 56.555 58.000 -0.778 0.000 0.953 180 F CB 1.826 40.206 39.000 -1.032 0.000 1.322 180 F HN 0.410 nan 8.300 nan 0.000 0.479 181 M N 1.304 120.698 119.600 -0.343 0.000 2.603 181 M HA 0.947 5.426 4.480 -0.002 0.000 0.275 181 M C -1.970 174.462 176.300 0.221 0.000 1.226 181 M CA -0.616 54.690 55.300 0.009 0.000 0.870 181 M CB 2.455 35.061 32.600 0.011 0.000 1.716 181 M HN 0.749 nan 8.290 nan 0.000 0.482 182 A N 0.951 123.953 122.820 0.303 0.000 2.557 182 A HA 0.964 5.283 4.320 -0.002 0.000 0.292 182 A C -1.253 176.403 177.584 0.121 0.000 1.139 182 A CA -0.056 52.115 52.037 0.223 0.000 0.665 182 A CB 1.446 20.609 19.000 0.271 0.000 1.285 182 A HN 1.492 nan 8.150 nan 0.000 0.433 183 S N -0.691 115.049 115.700 0.067 0.000 2.588 183 S HA 0.872 5.341 4.470 -0.002 0.000 0.275 183 S C -0.711 173.809 174.600 -0.134 0.000 1.130 183 S CA -0.215 57.934 58.200 -0.084 0.000 0.855 183 S CB 1.646 64.778 63.200 -0.114 0.000 1.116 183 S HN 1.820 nan 8.310 nan 0.000 0.472 184 S N 0.405 115.912 115.700 -0.321 0.000 2.540 184 S HA 0.804 5.273 4.470 -0.002 0.000 0.275 184 S C -1.997 172.406 174.600 -0.329 0.000 1.123 184 S CA -0.659 57.482 58.200 -0.098 0.000 0.907 184 S CB 0.478 63.773 63.200 0.158 0.000 1.081 184 S HN 0.558 nan 8.310 nan 0.000 0.476 185 F N 3.014 123.017 119.950 0.088 0.000 2.540 185 F HA 0.637 5.163 4.527 -0.002 0.000 0.317 185 F C -0.480 174.895 175.800 -0.708 0.000 1.104 185 F CA -0.892 56.950 58.000 -0.264 0.000 0.913 185 F CB 1.723 40.520 39.000 -0.338 0.000 1.170 185 F HN 0.382 nan 8.300 nan 0.000 0.450 186 L N 4.548 125.197 121.223 -0.956 0.000 2.298 186 L HA 0.471 4.810 4.340 -0.002 0.000 0.284 186 L C -0.860 175.543 176.870 -0.778 0.000 1.013 186 L CA -0.407 53.750 54.840 -1.139 0.000 0.824 186 L CB 0.346 41.351 42.059 -1.757 0.000 1.221 186 L HN 0.477 nan 8.230 nan 0.000 0.418 187 H N 6.990 125.882 119.070 -0.296 0.000 2.652 187 H HA 0.471 5.026 4.556 -0.002 0.000 0.298 187 H C -0.743 174.469 175.328 -0.192 0.000 1.076 187 H CA -0.188 55.738 56.048 -0.203 0.000 1.360 187 H CB 0.804 30.488 29.762 -0.129 0.000 1.421 187 H HN 0.543 nan 8.280 nan 0.000 0.464 188 L N 1.911 123.072 121.223 -0.104 0.000 2.354 188 L HA 0.310 4.649 4.340 -0.002 0.000 0.264 188 L C 0.766 177.624 176.870 -0.020 0.000 1.008 188 L CA -1.155 53.638 54.840 -0.078 0.000 0.819 188 L CB 2.204 44.166 42.059 -0.163 0.000 1.339 188 L HN 0.522 nan 8.230 nan 0.000 0.420 189 T N -2.700 111.872 114.554 0.030 0.000 2.898 189 T HA 0.075 4.424 4.350 -0.002 0.000 0.301 189 T C 1.230 175.979 174.700 0.081 0.000 1.049 189 T CA -0.101 62.026 62.100 0.046 0.000 1.095 189 T CB 1.247 70.152 68.868 0.063 0.000 0.976 189 T HN 0.760 nan 8.240 nan 0.000 0.539 190 S N 1.366 117.113 115.700 0.079 0.000 2.419 190 S HA -0.192 4.277 4.470 -0.002 0.000 0.235 190 S C 1.129 175.859 174.600 0.217 0.000 1.019 190 S CA 1.344 59.626 58.200 0.136 0.000 0.982 190 S CB -0.750 62.510 63.200 0.101 0.000 0.789 190 S HN 0.826 nan 8.310 nan 0.000 0.490 191 D N 2.273 122.768 120.400 0.158 0.000 2.087 191 D HA -0.133 4.506 4.640 -0.002 0.000 0.192 191 D C 2.341 178.767 176.300 0.210 0.000 0.993 191 D CA 1.755 55.846 54.000 0.153 0.000 0.828 191 D CB -0.649 40.217 40.800 0.109 0.000 0.968 191 D HN 0.588 nan 8.370 nan 0.000 0.448 192 Q N -0.127 119.822 119.800 0.249 0.000 2.045 192 Q HA -0.220 4.119 4.340 -0.002 0.000 0.206 192 Q C 2.123 178.427 176.000 0.507 0.000 0.991 192 Q CA 1.362 57.400 55.803 0.392 0.000 0.851 192 Q CB -0.478 28.456 28.738 0.327 0.000 0.911 192 Q HN 0.526 nan 8.270 nan 0.000 0.418 193 W N 3.003 124.402 121.300 0.165 0.000 2.284 193 W HA -0.346 4.313 4.660 -0.002 0.000 0.337 193 W C 1.982 178.670 176.519 0.281 0.000 1.322 193 W CA 2.195 59.623 57.345 0.138 0.000 1.245 193 W CB -0.231 29.229 29.460 -0.001 0.000 1.141 193 W HN 0.185 nan 8.180 nan 0.000 0.465 194 R N 1.011 121.404 120.500 -0.179 0.000 2.323 194 R HA -0.003 4.336 4.340 -0.002 0.000 0.198 194 R C 1.319 177.533 176.300 -0.143 0.000 0.988 194 R CA 1.372 57.259 56.100 -0.355 0.000 1.041 194 R CB -0.693 29.542 30.300 -0.108 0.000 0.926 194 R HN 0.114 nan 8.270 nan 0.000 0.476 195 S N -0.961 114.738 115.700 -0.003 0.000 2.602 195 S HA 0.212 4.681 4.470 -0.002 0.000 0.240 195 S C -0.240 174.299 174.600 -0.101 0.000 0.992 195 S CA -0.799 57.386 58.200 -0.025 0.000 0.971 195 S CB -0.076 63.132 63.200 0.013 0.000 0.855 195 S HN 0.303 nan 8.310 nan 0.000 0.481 196 H N 0.771 119.783 119.070 -0.097 0.000 2.690 196 H HA 0.390 4.945 4.556 -0.002 0.000 0.368 196 H C 0.207 175.384 175.328 -0.252 0.000 1.150 196 H CA -0.610 55.320 56.048 -0.197 0.000 1.174 196 H CB 1.817 31.349 29.762 -0.382 0.000 1.684 196 H HN 0.190 nan 8.280 nan 0.000 0.538 197 N N 0.354 118.974 118.700 -0.134 0.000 2.142 197 N HA -0.106 4.633 4.740 -0.002 0.000 0.186 197 N C 0.015 175.444 175.510 -0.136 0.000 1.023 197 N CA 1.100 54.075 53.050 -0.126 0.000 0.852 197 N CB 0.385 38.812 38.487 -0.099 0.000 0.998 197 N HN 0.534 nan 8.380 nan 0.000 0.424 198 S N -1.338 114.233 115.700 -0.215 0.000 2.615 198 S HA 0.564 5.033 4.470 -0.002 0.000 0.269 198 S C -1.513 172.821 174.600 -0.443 0.000 1.161 198 S CA -1.012 57.085 58.200 -0.172 0.000 0.817 198 S CB 1.321 64.487 63.200 -0.058 0.000 1.131 198 S HN 0.004 nan 8.310 nan 0.000 0.467 199 F N 0.230 120.273 119.950 0.154 0.000 2.565 199 F HA 0.708 5.234 4.527 -0.002 0.000 0.313 199 F C -0.062 175.868 175.800 0.216 0.000 1.091 199 F CA -0.298 57.836 58.000 0.223 0.000 0.915 199 F CB 3.002 42.205 39.000 0.338 0.000 1.208 199 F HN 0.711 nan 8.300 nan 0.000 0.453 200 T N 1.148 115.924 114.554 0.370 0.000 2.881 200 T HA 0.275 4.623 4.350 -0.002 0.000 0.290 200 T C -1.452 173.212 174.700 -0.061 0.000 1.000 200 T CA -0.560 61.622 62.100 0.138 0.000 0.978 200 T CB 1.510 70.401 68.868 0.039 0.000 0.997 200 T HN 0.723 nan 8.240 nan 0.000 0.443 201 c N 4.167 122.534 118.600 -0.389 0.000 2.285 201 c HA 0.602 5.171 4.570 -0.002 0.000 0.335 201 c C 0.044 173.823 174.090 -0.519 0.000 1.267 201 c CA -0.269 55.493 56.329 -0.944 0.000 1.762 201 c CB -0.525 41.353 42.510 -1.053 0.000 2.365 201 c HN 0.938 nan 8.230 nan 0.000 0.527 202 Q N 4.830 124.346 119.800 -0.474 0.000 2.331 202 Q HA 0.659 4.997 4.340 -0.002 0.000 0.267 202 Q C -1.641 174.202 176.000 -0.262 0.000 1.006 202 Q CA -0.416 55.220 55.803 -0.278 0.000 0.818 202 Q CB 1.742 30.376 28.738 -0.174 0.000 1.276 202 Q HN 0.698 nan 8.270 nan 0.000 0.450 203 V N 3.395 123.175 119.914 -0.222 0.000 2.448 203 V HA 0.399 4.517 4.120 -0.002 0.000 0.295 203 V C -0.328 175.678 176.094 -0.147 0.000 1.025 203 V CA -0.581 61.592 62.300 -0.212 0.000 0.859 203 V CB 1.921 33.582 31.823 -0.270 0.000 0.988 203 V HN 0.809 nan 8.190 nan 0.000 0.431 204 T N 4.016 118.499 114.554 -0.118 0.000 2.767 204 T HA 0.514 4.863 4.350 -0.002 0.000 0.284 204 T C -0.842 173.837 174.700 -0.034 0.000 0.973 204 T CA -0.167 61.892 62.100 -0.069 0.000 0.996 204 T CB 0.375 69.207 68.868 -0.061 0.000 0.927 204 T HN 0.817 nan 8.240 nan 0.000 0.456 205 H N 2.357 121.345 119.070 -0.137 0.000 3.018 205 H HA 0.280 4.835 4.556 -0.002 0.000 0.334 205 H C -0.318 174.965 175.328 -0.075 0.000 0.983 205 H CA -0.398 55.571 56.048 -0.133 0.000 1.363 205 H CB 0.517 30.177 29.762 -0.171 0.000 1.668 205 H HN 0.549 nan 8.280 nan 0.000 0.513 206 E N 4.048 124.019 120.200 -0.381 0.000 2.269 206 E HA -0.253 4.096 4.350 -0.002 0.000 0.223 206 E C 1.096 177.605 176.600 -0.153 0.000 1.244 206 E CA 1.415 57.626 56.400 -0.314 0.000 0.713 206 E CB -1.689 27.732 29.700 -0.465 0.000 1.178 206 E HN 1.217 nan 8.360 nan 0.000 0.370 207 G N -0.522 108.218 108.800 -0.100 0.000 2.320 207 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.242 207 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.242 207 G C 0.073 174.948 174.900 -0.041 0.000 1.033 207 G CA 0.400 45.464 45.100 -0.061 0.000 0.620 207 G HN 0.380 nan 8.290 nan 0.000 0.517 208 D N 0.755 121.136 120.400 -0.032 0.000 2.340 208 D HA 0.632 5.270 4.640 -0.002 0.000 0.251 208 D C 0.060 176.351 176.300 -0.015 0.000 1.080 208 D CA 0.440 54.434 54.000 -0.011 0.000 0.971 208 D CB 1.328 42.138 40.800 0.017 0.000 1.137 208 D HN 0.103 nan 8.370 nan 0.000 0.475 209 T N 0.282 114.821 114.554 -0.025 0.000 2.881 209 T HA 0.455 4.803 4.350 -0.002 0.000 0.290 209 T C -0.468 174.200 174.700 -0.054 0.000 1.000 209 T CA -0.587 61.486 62.100 -0.045 0.000 0.978 209 T CB 1.552 70.391 68.868 -0.048 0.000 0.997 209 T HN 0.012 nan 8.240 nan 0.000 0.443 210 V N 3.028 122.894 119.914 -0.080 0.000 2.628 210 V HA 0.661 4.780 4.120 -0.002 0.000 0.306 210 V C -0.274 175.752 176.094 -0.115 0.000 1.045 210 V CA -0.769 61.478 62.300 -0.088 0.000 0.905 210 V CB 2.079 33.843 31.823 -0.099 0.000 0.997 210 V HN 0.871 nan 8.190 nan 0.000 0.436 211 E N 2.165 122.305 120.200 -0.102 0.000 2.366 211 E HA 0.635 4.983 4.350 -0.002 0.000 0.278 211 E C -1.340 175.202 176.600 -0.097 0.000 0.923 211 E CA -0.897 55.434 56.400 -0.115 0.000 0.761 211 E CB 2.963 32.611 29.700 -0.087 0.000 1.231 211 E HN 0.582 nan 8.360 nan 0.000 0.443 212 K N 1.178 121.512 120.400 -0.109 0.000 2.553 212 K HA 0.472 4.791 4.320 -0.002 0.000 0.250 212 K C -1.528 175.043 176.600 -0.049 0.000 0.953 212 K CA -0.363 55.877 56.287 -0.078 0.000 0.800 212 K CB 1.750 34.192 32.500 -0.097 0.000 1.243 212 K HN 0.443 nan 8.250 nan 0.000 0.435 213 S N 2.815 118.516 115.700 0.002 0.000 2.664 213 S HA 0.618 5.087 4.470 -0.002 0.000 0.304 213 S C -0.827 173.845 174.600 0.119 0.000 1.099 213 S CA -0.818 57.424 58.200 0.070 0.000 1.003 213 S CB 0.971 64.208 63.200 0.061 0.000 1.092 213 S HN 0.446 nan 8.310 nan 0.000 0.525 214 L N 1.463 122.824 121.223 0.231 0.000 2.346 214 L HA 0.677 5.015 4.340 -0.002 0.000 0.274 214 L C -0.221 176.828 176.870 0.299 0.000 1.007 214 L CA -0.507 54.519 54.840 0.309 0.000 0.818 214 L CB 2.046 44.401 42.059 0.495 0.000 1.284 214 L HN 0.607 nan 8.230 nan 0.000 0.424 215 S N 2.720 118.556 115.700 0.227 0.000 2.659 215 S HA 0.565 5.033 4.470 -0.002 0.000 0.312 215 S C -2.601 172.004 174.600 0.009 0.000 1.114 215 S CA -1.283 56.969 58.200 0.086 0.000 1.063 215 S CB 1.376 64.602 63.200 0.044 0.000 0.996 215 S HN 0.271 nan 8.310 nan 0.000 0.478 216 P HA 0.509 nan 4.420 nan 0.000 0.263 216 P C -0.407 176.778 177.300 -0.190 0.000 1.247 216 P CA 0.415 63.180 63.100 -0.558 0.000 0.876 216 P CB 0.301 31.371 31.700 -1.050 0.000 0.928 217 A N 0.000 122.809 122.820 -0.018 0.000 2.254 217 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 217 A CA 0.000 52.044 52.037 0.012 0.000 0.836 217 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486