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 1efx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AVSRPGRGEP HFIAVGYVDD TQFVRFDSDA ASPRGEPRAP DATA SEQUENCE WVEQEGPEYW DRETQKYKRQ AQTDRVSLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDVGPDGRLL RGYDQYAYDG KDYIALNEDL RSWTAADTAA QITQRKWEAA DATA SEQUENCE REAEQLRAYL EGLcVEWLRR YLKNGKETLQ RAEHPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQWD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPEPL TLRWEPSS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.659 174.900 -0.402 0.000 0.946 1 G CA 0.000 45.000 45.100 -0.166 0.000 0.502 2 S N 1.324 116.801 115.700 -0.372 0.000 2.578 2 S HA 0.793 5.264 4.470 0.000 0.000 0.283 2 S C -0.505 173.784 174.600 -0.517 0.000 1.195 2 S CA -0.574 57.376 58.200 -0.417 0.000 1.050 2 S CB 1.578 64.679 63.200 -0.164 0.000 1.012 2 S HN 0.520 nan 8.310 nan 0.000 0.511 3 H N 0.560 119.653 119.070 0.037 0.000 2.812 3 H HA 0.825 5.382 4.556 0.001 0.000 0.355 3 H C -0.205 175.170 175.328 0.077 0.000 1.207 3 H CA -0.704 55.380 56.048 0.060 0.000 1.217 3 H CB 1.700 31.495 29.762 0.054 0.000 1.874 3 H HN 0.909 nan 8.280 nan 0.000 0.581 4 S N 0.205 116.055 115.700 0.251 0.000 2.565 4 S HA 0.474 4.944 4.470 0.000 0.000 0.269 4 S C -0.890 173.858 174.600 0.247 0.000 1.153 4 S CA -1.038 57.286 58.200 0.205 0.000 0.835 4 S CB 2.331 65.646 63.200 0.192 0.000 1.122 4 S HN 0.596 nan 8.310 nan 0.000 0.462 5 M N 2.116 121.854 119.600 0.231 0.000 2.125 5 M HA 0.548 5.028 4.480 0.000 0.000 0.321 5 M C -1.253 175.166 176.300 0.199 0.000 0.983 5 M CA -0.348 55.122 55.300 0.283 0.000 0.934 5 M CB 1.164 33.970 32.600 0.344 0.000 1.542 5 M HN 0.820 nan 8.290 nan 0.000 0.424 6 R N 3.354 123.959 120.500 0.176 0.000 2.534 6 R HA 0.491 4.831 4.340 0.000 0.000 0.301 6 R C -1.916 174.251 176.300 -0.222 0.000 0.961 6 R CA -0.565 55.538 56.100 0.005 0.000 0.871 6 R CB 2.076 32.442 30.300 0.109 0.000 1.170 6 R HN 0.595 nan 8.270 nan 0.000 0.446 7 Y N 1.862 121.848 120.300 -0.522 0.000 2.387 7 Y HA 0.423 4.973 4.550 0.000 0.000 0.336 7 Y C -0.544 174.873 175.900 -0.805 0.000 1.067 7 Y CA -0.495 57.278 58.100 -0.544 0.000 1.114 7 Y CB 1.304 39.147 38.460 -1.028 0.000 1.208 7 Y HN 0.406 nan 8.280 nan 0.000 0.458 8 F N 3.440 123.471 119.950 0.135 0.000 2.500 8 F HA 0.383 4.910 4.527 0.000 0.000 0.349 8 F C -1.198 174.791 175.800 0.315 0.000 1.127 8 F CA -1.228 56.854 58.000 0.137 0.000 0.998 8 F CB 0.528 39.615 39.000 0.144 0.000 1.237 8 F HN 0.276 nan 8.300 nan 0.000 0.439 9 Y N 0.948 121.339 120.300 0.151 0.000 2.361 9 Y HA 0.649 5.199 4.550 0.001 0.000 0.332 9 Y C 0.358 176.247 175.900 -0.018 0.000 1.101 9 Y CA -1.916 56.188 58.100 0.008 0.000 1.137 9 Y CB 1.989 40.521 38.460 0.121 0.000 1.207 9 Y HN 0.339 nan 8.280 nan 0.000 0.463 10 T N 2.115 116.650 114.554 -0.033 0.000 2.949 10 T HA 0.665 5.016 4.350 0.000 0.000 0.300 10 T C -0.772 173.898 174.700 -0.051 0.000 0.988 10 T CA -0.692 61.416 62.100 0.013 0.000 0.993 10 T CB 1.046 69.927 68.868 0.023 0.000 0.984 10 T HN 0.665 nan 8.240 nan 0.000 0.442 11 A N 3.319 126.210 122.820 0.119 0.000 2.328 11 A HA 0.722 5.042 4.320 0.000 0.000 0.318 11 A C -0.367 177.330 177.584 0.188 0.000 1.347 11 A CA -0.567 51.591 52.037 0.202 0.000 0.842 11 A CB 0.548 19.736 19.000 0.313 0.000 1.148 11 A HN 0.666 nan 8.150 nan 0.000 0.499 12 V N 3.126 123.151 119.914 0.184 0.000 2.398 12 V HA 0.549 4.669 4.120 0.000 0.000 0.286 12 V C 0.650 176.845 176.094 0.169 0.000 1.026 12 V CA 0.047 62.446 62.300 0.166 0.000 0.868 12 V CB 1.848 33.759 31.823 0.147 0.000 0.982 12 V HN 1.051 nan 8.190 nan 0.000 0.443 13 S N 6.437 122.224 115.700 0.145 0.000 2.654 13 S HA 0.697 5.167 4.470 0.000 0.000 0.283 13 S C -0.239 174.412 174.600 0.085 0.000 1.180 13 S CA -0.832 57.446 58.200 0.130 0.000 1.021 13 S CB 1.321 64.610 63.200 0.148 0.000 1.018 13 S HN 0.808 nan 8.310 nan 0.000 0.532 14 R N 0.840 121.384 120.500 0.073 0.000 2.687 14 R HA 0.321 4.661 4.340 0.000 0.000 0.264 14 R C -2.911 173.413 176.300 0.039 0.000 1.715 14 R CA -1.588 54.537 56.100 0.041 0.000 1.633 14 R CB 0.123 30.441 30.300 0.030 0.000 1.353 14 R HN 0.361 nan 8.270 nan 0.000 0.653 15 P HA -0.316 nan 4.420 nan 0.000 0.229 15 P C 1.162 178.481 177.300 0.031 0.000 1.152 15 P CA 2.832 65.957 63.100 0.042 0.000 0.915 15 P CB 0.218 31.940 31.700 0.036 0.000 0.784 16 G N -1.782 107.031 108.800 0.021 0.000 2.789 16 G HA2 -0.057 3.903 3.960 0.000 0.000 0.207 16 G HA3 -0.057 3.903 3.960 0.000 0.000 0.207 16 G C 1.129 176.038 174.900 0.015 0.000 1.153 16 G CA -0.139 44.970 45.100 0.016 0.000 0.847 16 G HN 0.135 nan 8.290 nan 0.000 0.615 17 R N 0.930 121.436 120.500 0.010 0.000 2.455 17 R HA 0.224 4.564 4.340 0.000 0.000 0.211 17 R C 1.304 177.614 176.300 0.017 0.000 1.143 17 R CA 0.486 56.590 56.100 0.007 0.000 1.110 17 R CB -0.363 29.935 30.300 -0.003 0.000 0.819 17 R HN 0.522 nan 8.270 nan 0.000 0.485 18 G N -0.338 108.477 108.800 0.027 0.000 2.178 18 G HA2 -0.126 3.834 3.960 0.000 0.000 0.147 18 G HA3 -0.126 3.834 3.960 0.000 0.000 0.147 18 G C -1.250 173.679 174.900 0.048 0.000 1.245 18 G CA -0.738 44.383 45.100 0.035 0.000 1.275 18 G HN 0.180 nan 8.290 nan 0.000 0.491 19 E N 0.687 120.924 120.200 0.062 0.000 2.378 19 E HA 0.512 4.863 4.350 0.000 0.000 0.265 19 E C -2.755 173.909 176.600 0.107 0.000 0.932 19 E CA -1.896 54.549 56.400 0.075 0.000 0.795 19 E CB 2.461 32.200 29.700 0.065 0.000 1.296 19 E HN 0.157 nan 8.360 nan 0.000 0.438 20 P HA -0.119 nan 4.420 nan 0.000 0.259 20 P C -0.905 176.511 177.300 0.194 0.000 1.163 20 P CA 0.820 64.014 63.100 0.157 0.000 0.760 20 P CB 0.021 31.810 31.700 0.148 0.000 0.762 21 H N 4.258 123.395 119.070 0.112 0.000 2.761 21 H HA 0.381 4.937 4.556 0.000 0.000 0.284 21 H C -1.117 174.309 175.328 0.164 0.000 1.105 21 H CA -0.431 55.681 56.048 0.106 0.000 1.352 21 H CB -0.372 29.421 29.762 0.052 0.000 1.423 21 H HN 0.216 nan 8.280 nan 0.000 0.464 22 F N 6.448 126.245 119.950 -0.255 0.000 2.420 22 F HA 0.541 5.068 4.527 0.001 0.000 0.342 22 F C -1.287 174.374 175.800 -0.232 0.000 1.113 22 F CA -0.740 57.180 58.000 -0.132 0.000 1.059 22 F CB 0.496 39.494 39.000 -0.002 0.000 1.128 22 F HN 0.452 nan 8.300 nan 0.000 0.475 23 I N 5.082 125.165 120.570 -0.813 0.000 2.686 23 I HA 0.713 4.884 4.170 0.000 0.000 0.295 23 I C -1.087 174.586 176.117 -0.740 0.000 1.114 23 I CA -1.005 59.956 61.300 -0.565 0.000 1.038 23 I CB 2.112 39.955 38.000 -0.260 0.000 1.238 23 I HN 0.769 nan 8.210 nan 0.000 0.420 24 A N 5.045 127.619 122.820 -0.410 0.000 2.520 24 A HA 0.861 5.182 4.320 0.000 0.000 0.298 24 A C -1.241 176.313 177.584 -0.050 0.000 1.051 24 A CA -0.597 51.316 52.037 -0.207 0.000 0.690 24 A CB 2.029 20.787 19.000 -0.402 0.000 1.281 24 A HN 0.677 nan 8.150 nan 0.000 0.402 25 V N -0.760 119.245 119.914 0.152 0.000 2.925 25 V HA 1.019 5.139 4.120 0.000 0.000 0.311 25 V C -0.110 176.009 176.094 0.041 0.000 1.104 25 V CA -0.007 62.294 62.300 0.001 0.000 0.954 25 V CB 1.662 33.462 31.823 -0.040 0.000 1.022 25 V HN 1.820 nan 8.190 nan 0.000 0.427 26 G N 2.180 110.704 108.800 -0.460 0.000 2.643 26 G HA2 0.723 4.683 3.960 0.000 0.000 0.305 26 G HA3 0.723 4.683 3.960 0.000 0.000 0.305 26 G C -1.979 172.359 174.900 -0.937 0.000 1.387 26 G CA -0.617 43.950 45.100 -0.888 0.000 0.982 26 G HN 0.738 nan 8.290 nan 0.000 0.501 27 Y N 0.292 120.472 120.300 -0.200 0.000 2.570 27 Y HA 0.601 5.152 4.550 0.001 0.000 0.345 27 Y C -0.094 176.083 175.900 0.460 0.000 1.014 27 Y CA -0.997 57.227 58.100 0.206 0.000 1.063 27 Y CB 2.966 41.577 38.460 0.251 0.000 1.272 27 Y HN 0.327 nan 8.280 nan 0.000 0.477 28 V N 3.332 123.689 119.914 0.739 0.000 2.327 28 V HA 0.320 4.441 4.120 0.000 0.000 0.272 28 V C -0.778 175.587 176.094 0.451 0.000 1.019 28 V CA -0.690 61.928 62.300 0.529 0.000 0.814 28 V CB 0.051 32.121 31.823 0.411 0.000 1.040 28 V HN 0.955 nan 8.190 nan 0.000 0.440 29 D N 2.597 123.221 120.400 0.375 0.000 3.555 29 D HA -0.192 4.448 4.640 0.000 0.000 0.215 29 D C 0.477 176.968 176.300 0.318 0.000 1.480 29 D CA 1.071 55.247 54.000 0.294 0.000 1.126 29 D CB -0.224 40.758 40.800 0.305 0.000 0.676 29 D HN 0.539 nan 8.370 nan 0.000 0.824 30 D N 0.483 121.021 120.400 0.230 0.000 2.332 30 D HA 0.062 4.703 4.640 0.000 0.000 0.244 30 D C 0.003 176.717 176.300 0.689 0.000 1.136 30 D CA 0.849 55.019 54.000 0.282 0.000 0.884 30 D CB -0.246 40.521 40.800 -0.055 0.000 0.906 30 D HN 0.090 nan 8.370 nan 0.000 0.520 31 T N 0.497 115.505 114.554 0.756 0.000 2.823 31 T HA 0.241 4.592 4.350 0.000 0.000 0.279 31 T C -0.103 174.975 174.700 0.630 0.000 0.998 31 T CA -0.678 61.846 62.100 0.705 0.000 0.994 31 T CB 2.708 71.981 68.868 0.675 0.000 0.960 31 T HN -0.080 nan 8.240 nan 0.000 0.448 32 Q N 2.366 122.337 119.800 0.285 0.000 2.271 32 Q HA 0.438 4.778 4.340 0.000 0.000 0.258 32 Q C -0.457 175.458 176.000 -0.142 0.000 0.936 32 Q CA -0.666 54.972 55.803 -0.274 0.000 0.909 32 Q CB 0.626 28.960 28.738 -0.674 0.000 1.253 32 Q HN 0.823 nan 8.270 nan 0.000 0.440 33 F N 2.390 122.143 119.950 -0.327 0.000 2.619 33 F HA 0.287 4.814 4.527 0.000 0.000 0.281 33 F C 0.013 175.696 175.800 -0.194 0.000 1.065 33 F CA -0.379 57.361 58.000 -0.434 0.000 1.304 33 F CB 0.021 38.519 39.000 -0.837 0.000 1.059 33 F HN 0.178 nan 8.300 nan 0.000 0.648 34 V N 0.325 119.817 119.914 -0.704 0.000 2.881 34 V HA 0.748 4.868 4.120 0.000 0.000 0.316 34 V C -0.529 175.422 176.094 -0.238 0.000 1.070 34 V CA -1.032 61.130 62.300 -0.230 0.000 0.976 34 V CB 1.729 33.511 31.823 -0.068 0.000 1.038 34 V HN 0.579 nan 8.190 nan 0.000 0.446 35 R N 2.221 122.667 120.500 -0.091 0.000 2.604 35 R HA 0.660 5.000 4.340 0.000 0.000 0.270 35 R C -2.687 173.562 176.300 -0.084 0.000 1.052 35 R CA -0.539 55.483 56.100 -0.130 0.000 0.902 35 R CB 2.363 32.583 30.300 -0.133 0.000 1.233 35 R HN 0.860 nan 8.270 nan 0.000 0.455 36 F N 3.115 122.857 119.950 -0.347 0.000 2.588 36 F HA 0.391 4.918 4.527 0.000 0.000 0.318 36 F C -1.698 173.976 175.800 -0.210 0.000 1.155 36 F CA -0.644 57.154 58.000 -0.337 0.000 0.967 36 F CB 1.996 40.553 39.000 -0.738 0.000 1.236 36 F HN 0.557 nan 8.300 nan 0.000 0.455 37 D N 3.486 123.422 120.400 -0.774 0.000 2.481 37 D HA 0.138 4.778 4.640 0.000 0.000 0.246 37 D C 0.585 176.501 176.300 -0.641 0.000 1.109 37 D CA 0.066 53.743 54.000 -0.539 0.000 0.845 37 D CB 2.291 42.917 40.800 -0.291 0.000 1.160 37 D HN 0.589 nan 8.370 nan 0.000 0.534 38 S N 2.977 118.437 115.700 -0.400 0.000 2.465 38 S HA -0.176 4.294 4.470 0.000 0.000 0.241 38 S C 0.969 175.485 174.600 -0.140 0.000 1.000 38 S CA 1.370 59.458 58.200 -0.187 0.000 0.964 38 S CB 0.164 63.371 63.200 0.013 0.000 0.763 38 S HN 0.431 nan 8.310 nan 0.000 0.512 39 D N 0.939 121.264 120.400 -0.125 0.000 2.277 39 D HA 0.366 5.007 4.640 0.000 0.000 0.209 39 D C 0.968 177.242 176.300 -0.042 0.000 0.970 39 D CA 0.715 54.719 54.000 0.007 0.000 0.874 39 D CB -0.316 40.593 40.800 0.180 0.000 0.982 39 D HN 0.493 nan 8.370 nan 0.000 0.504 40 A N 0.743 123.499 122.820 -0.107 0.000 2.632 40 A HA 0.174 4.494 4.320 0.000 0.000 0.229 40 A C 1.703 179.241 177.584 -0.077 0.000 1.047 40 A CA 0.759 52.732 52.037 -0.106 0.000 0.754 40 A CB 0.154 19.053 19.000 -0.167 0.000 0.969 40 A HN 0.218 nan 8.150 nan 0.000 0.509 41 A N 1.660 124.447 122.820 -0.056 0.000 2.024 41 A HA 0.121 4.441 4.320 0.000 0.000 0.220 41 A C 1.300 178.861 177.584 -0.038 0.000 1.164 41 A CA 1.798 53.812 52.037 -0.038 0.000 0.643 41 A CB -0.609 18.372 19.000 -0.032 0.000 0.806 41 A HN 1.877 nan 8.150 nan 0.000 0.451 42 S N 0.117 115.785 115.700 -0.054 0.000 2.542 42 S HA 0.497 4.967 4.470 0.000 0.000 0.245 42 S C -2.942 171.612 174.600 -0.077 0.000 1.325 42 S CA -1.473 56.701 58.200 -0.043 0.000 1.176 42 S CB 1.392 64.572 63.200 -0.033 0.000 1.045 42 S HN 0.236 nan 8.310 nan 0.000 0.481 43 P HA 0.260 nan 4.420 nan 0.000 0.269 43 P C -0.417 176.873 177.300 -0.016 0.000 1.263 43 P CA 0.009 62.998 63.100 -0.184 0.000 0.813 43 P CB 0.150 31.790 31.700 -0.101 0.000 0.868 44 R N 1.372 121.839 120.500 -0.055 0.000 2.734 44 R HA 0.689 5.029 4.340 0.000 0.000 0.271 44 R C -0.577 175.958 176.300 0.391 0.000 1.021 44 R CA -0.990 55.279 56.100 0.281 0.000 0.893 44 R CB 0.406 30.797 30.300 0.152 0.000 1.244 44 R HN 0.267 nan 8.270 nan 0.000 0.464 45 G N 0.833 109.988 108.800 0.592 0.000 2.442 45 G HA2 0.380 4.341 3.960 0.000 0.000 0.249 45 G HA3 0.380 4.341 3.960 0.000 0.000 0.249 45 G C -0.959 174.136 174.900 0.326 0.000 1.263 45 G CA -0.119 45.360 45.100 0.631 0.000 0.846 45 G HN 0.562 nan 8.290 nan 0.000 0.555 46 E N 0.969 121.293 120.200 0.207 0.000 2.317 46 E HA 0.489 4.840 4.350 0.000 0.000 0.270 46 E C -2.430 174.075 176.600 -0.158 0.000 0.885 46 E CA -1.695 54.620 56.400 -0.143 0.000 0.760 46 E CB 3.194 32.816 29.700 -0.130 0.000 1.227 46 E HN 0.287 nan 8.360 nan 0.000 0.434 47 P HA 0.367 nan 4.420 nan 0.000 0.281 47 P C -0.480 176.743 177.300 -0.129 0.000 1.249 47 P CA -0.415 62.575 63.100 -0.184 0.000 0.810 47 P CB 1.573 33.042 31.700 -0.385 0.000 1.008 48 R N 0.365 120.808 120.500 -0.094 0.000 2.538 48 R HA 0.531 4.871 4.340 0.000 0.000 0.372 48 R C -0.578 175.618 176.300 -0.173 0.000 0.950 48 R CA -0.031 55.986 56.100 -0.138 0.000 1.168 48 R CB 0.442 30.647 30.300 -0.157 0.000 1.542 48 R HN 0.619 nan 8.270 nan 0.000 0.536 49 A N -0.376 122.280 122.820 -0.273 0.000 2.520 49 A HA 0.601 4.922 4.320 0.000 0.000 0.298 49 A C -2.469 174.830 177.584 -0.475 0.000 1.051 49 A CA -1.450 50.308 52.037 -0.464 0.000 0.690 49 A CB 1.490 19.888 19.000 -1.005 0.000 1.281 49 A HN -0.065 nan 8.150 nan 0.000 0.402 50 P HA -0.203 nan 4.420 nan 0.000 0.208 50 P C 1.627 178.908 177.300 -0.031 0.000 1.180 50 P CA 2.406 65.473 63.100 -0.055 0.000 0.935 50 P CB -0.274 31.491 31.700 0.107 0.000 0.785 51 W N -0.548 120.786 121.300 0.057 0.000 2.244 51 W HA -0.224 4.436 4.660 0.000 0.000 0.336 51 W C 1.799 178.375 176.519 0.095 0.000 1.352 51 W CA 1.170 58.551 57.345 0.061 0.000 1.343 51 W CB -2.264 27.216 29.460 0.034 0.000 1.111 51 W HN -0.127 nan 8.180 nan 0.000 0.481 52 V N 2.147 121.994 119.914 -0.112 0.000 3.141 52 V HA -0.184 3.936 4.120 0.000 0.000 0.265 52 V C 2.364 178.683 176.094 0.374 0.000 1.126 52 V CA 2.389 64.695 62.300 0.010 0.000 1.141 52 V CB -0.586 31.056 31.823 -0.301 0.000 0.743 52 V HN 0.340 nan 8.190 nan 0.000 0.492 53 E N -1.454 118.900 120.200 0.257 0.000 2.385 53 E HA -0.133 4.218 4.350 0.000 0.000 0.194 53 E C 1.908 178.675 176.600 0.278 0.000 1.013 53 E CA 0.095 56.679 56.400 0.306 0.000 0.866 53 E CB 0.083 29.812 29.700 0.048 0.000 0.832 53 E HN 0.509 nan 8.360 nan 0.000 0.500 54 Q N 0.907 120.837 119.800 0.217 0.000 2.224 54 Q HA -0.058 4.283 4.340 0.000 0.000 0.203 54 Q C 0.421 176.536 176.000 0.191 0.000 0.970 54 Q CA 0.756 56.662 55.803 0.171 0.000 0.865 54 Q CB -0.015 28.811 28.738 0.146 0.000 0.922 54 Q HN 0.351 nan 8.270 nan 0.000 0.445 55 E N 0.020 120.355 120.200 0.225 0.000 2.455 55 E HA 0.180 4.530 4.350 0.000 0.000 0.259 55 E C 0.378 177.177 176.600 0.331 0.000 1.245 55 E CA 0.412 56.897 56.400 0.141 0.000 1.013 55 E CB 0.176 29.732 29.700 -0.239 0.000 0.978 55 E HN 0.179 nan 8.360 nan 0.000 0.479 56 G N -0.321 108.654 108.800 0.292 0.000 2.644 56 G HA2 0.356 4.316 3.960 0.000 0.000 0.307 56 G HA3 0.356 4.316 3.960 0.000 0.000 0.307 56 G C -1.994 173.159 174.900 0.421 0.000 1.250 56 G CA -1.251 44.047 45.100 0.330 0.000 0.996 56 G HN 0.192 nan 8.290 nan 0.000 0.489 57 P HA -0.242 nan 4.420 nan 0.000 0.221 57 P C 1.675 179.129 177.300 0.257 0.000 1.160 57 P CA 1.809 65.079 63.100 0.283 0.000 0.933 57 P CB 0.220 32.027 31.700 0.178 0.000 0.793 58 E N -1.933 118.389 120.200 0.204 0.000 2.065 58 E HA -0.270 4.080 4.350 0.000 0.000 0.201 58 E C 2.073 178.782 176.600 0.181 0.000 1.016 58 E CA 1.546 58.045 56.400 0.165 0.000 0.818 58 E CB -0.918 28.869 29.700 0.145 0.000 0.749 58 E HN 0.347 nan 8.360 nan 0.000 0.453 59 Y N 0.380 120.724 120.300 0.074 0.000 2.036 59 Y HA -0.282 4.268 4.550 0.000 0.000 0.273 59 Y C 2.102 177.944 175.900 -0.097 0.000 1.135 59 Y CA 2.004 60.081 58.100 -0.038 0.000 1.106 59 Y CB -0.969 37.417 38.460 -0.122 0.000 0.976 59 Y HN 0.046 nan 8.280 nan 0.000 0.483 60 W N 0.875 122.234 121.300 0.099 0.000 2.313 60 W HA -0.243 4.417 4.660 0.000 0.000 0.293 60 W C 2.302 178.799 176.519 -0.035 0.000 1.216 60 W CA 1.797 59.130 57.345 -0.021 0.000 1.223 60 W CB -0.501 29.033 29.460 0.123 0.000 1.138 60 W HN 0.385 nan 8.180 nan 0.000 0.535 61 D N -0.537 119.975 120.400 0.188 0.000 2.183 61 D HA -0.140 4.500 4.640 0.000 0.000 0.205 61 D C 2.241 178.544 176.300 0.004 0.000 0.962 61 D CA 0.957 55.024 54.000 0.111 0.000 0.849 61 D CB -0.173 40.694 40.800 0.112 0.000 0.978 61 D HN -0.104 nan 8.370 nan 0.000 0.488 62 R N 0.211 120.685 120.500 -0.043 0.000 2.120 62 R HA -0.113 4.227 4.340 0.000 0.000 0.234 62 R C 1.622 177.792 176.300 -0.217 0.000 1.123 62 R CA 1.065 57.109 56.100 -0.093 0.000 0.975 62 R CB -0.010 30.260 30.300 -0.049 0.000 0.866 62 R HN 0.230 nan 8.270 nan 0.000 0.446 63 E N -0.308 119.691 120.200 -0.333 0.000 2.072 63 E HA -0.098 4.252 4.350 0.000 0.000 0.191 63 E C 1.897 178.244 176.600 -0.422 0.000 0.985 63 E CA 1.482 57.579 56.400 -0.505 0.000 0.801 63 E CB -0.289 29.028 29.700 -0.638 0.000 0.750 63 E HN 0.319 nan 8.360 nan 0.000 0.452 64 T N 2.001 116.492 114.554 -0.105 0.000 2.788 64 T HA -0.127 4.223 4.350 0.000 0.000 0.268 64 T C 1.746 176.374 174.700 -0.120 0.000 1.044 64 T CA 0.954 63.075 62.100 0.034 0.000 1.139 64 T CB -0.029 68.954 68.868 0.192 0.000 0.867 64 T HN 0.046 nan 8.240 nan 0.000 0.454 65 Q N 1.220 120.942 119.800 -0.130 0.000 2.135 65 Q HA -0.021 4.319 4.340 0.000 0.000 0.204 65 Q C 2.250 178.108 176.000 -0.237 0.000 0.981 65 Q CA 1.334 57.055 55.803 -0.137 0.000 0.856 65 Q CB -0.268 28.409 28.738 -0.102 0.000 0.902 65 Q HN 0.521 nan 8.270 nan 0.000 0.425 66 K N -0.458 119.729 120.400 -0.355 0.000 2.025 66 K HA -0.131 4.189 4.320 0.000 0.000 0.207 66 K C 2.183 178.467 176.600 -0.525 0.000 1.049 66 K CA 1.183 57.206 56.287 -0.441 0.000 0.933 66 K CB -0.212 31.955 32.500 -0.554 0.000 0.714 66 K HN 0.139 nan 8.250 nan 0.000 0.438 67 Y N 1.695 121.628 120.300 -0.610 0.000 2.097 67 Y HA -0.200 4.350 4.550 0.000 0.000 0.282 67 Y C 2.171 177.479 175.900 -0.987 0.000 1.152 67 Y CA 1.144 58.606 58.100 -1.063 0.000 1.136 67 Y CB -0.471 36.772 38.460 -2.028 0.000 0.975 67 Y HN -0.014 nan 8.280 nan 0.000 0.498 68 K N -0.168 119.947 120.400 -0.474 0.000 2.044 68 K HA -0.254 4.067 4.320 0.000 0.000 0.210 68 K C 2.327 178.781 176.600 -0.244 0.000 1.049 68 K CA 1.781 57.966 56.287 -0.170 0.000 0.927 68 K CB -0.276 32.213 32.500 -0.019 0.000 0.713 68 K HN 0.198 nan 8.250 nan 0.000 0.443 69 R N 0.788 121.136 120.500 -0.253 0.000 2.096 69 R HA -0.136 4.204 4.340 0.000 0.000 0.235 69 R C 2.409 178.551 176.300 -0.263 0.000 1.127 69 R CA 1.167 57.139 56.100 -0.214 0.000 0.968 69 R CB 0.093 30.281 30.300 -0.185 0.000 0.861 69 R HN 0.189 nan 8.270 nan 0.000 0.440 70 Q N 0.288 119.859 119.800 -0.381 0.000 1.948 70 Q HA -0.176 4.164 4.340 0.000 0.000 0.205 70 Q C 2.111 177.832 176.000 -0.466 0.000 0.992 70 Q CA 1.993 57.568 55.803 -0.380 0.000 0.849 70 Q CB -0.632 27.824 28.738 -0.470 0.000 0.918 70 Q HN 0.411 nan 8.270 nan 0.000 0.421 71 A N 1.145 123.378 122.820 -0.980 0.000 1.909 71 A HA -0.348 3.973 4.320 0.000 0.000 0.221 71 A C 2.065 179.512 177.584 -0.227 0.000 1.223 71 A CA 2.609 54.212 52.037 -0.723 0.000 0.658 71 A CB -1.104 17.500 19.000 -0.659 0.000 0.831 71 A HN 0.608 nan 8.150 nan 0.000 0.462 72 Q N -1.372 118.310 119.800 -0.196 0.000 2.268 72 Q HA -0.203 4.138 4.340 0.000 0.000 0.210 72 Q C 1.860 177.827 176.000 -0.056 0.000 0.988 72 Q CA 2.241 57.989 55.803 -0.091 0.000 0.883 72 Q CB -0.291 28.395 28.738 -0.086 0.000 0.911 72 Q HN 0.668 nan 8.270 nan 0.000 0.430 73 T N 0.557 115.069 114.554 -0.069 0.000 2.852 73 T HA -0.067 4.283 4.350 0.000 0.000 0.256 73 T C 1.059 175.779 174.700 0.032 0.000 1.038 73 T CA 0.913 63.004 62.100 -0.015 0.000 1.141 73 T CB -0.226 68.635 68.868 -0.011 0.000 0.869 73 T HN 0.343 nan 8.240 nan 0.000 0.439 74 D N 1.240 121.681 120.400 0.069 0.000 2.190 74 D HA -0.115 4.525 4.640 0.000 0.000 0.200 74 D C 2.164 178.525 176.300 0.102 0.000 0.992 74 D CA 0.738 54.825 54.000 0.145 0.000 0.854 74 D CB -0.284 40.690 40.800 0.289 0.000 0.936 74 D HN 0.256 nan 8.370 nan 0.000 0.462 75 R N 0.903 121.448 120.500 0.074 0.000 2.094 75 R HA -0.155 4.185 4.340 0.000 0.000 0.239 75 R C 2.071 178.399 176.300 0.047 0.000 1.137 75 R CA 1.384 57.524 56.100 0.067 0.000 0.943 75 R CB -0.363 29.962 30.300 0.043 0.000 0.850 75 R HN 0.082 nan 8.270 nan 0.000 0.433 76 V N 0.458 120.389 119.914 0.028 0.000 2.453 76 V HA -0.165 3.956 4.120 0.000 0.000 0.247 76 V C 2.382 178.471 176.094 -0.008 0.000 1.048 76 V CA 1.881 64.191 62.300 0.016 0.000 1.049 76 V CB -0.291 31.540 31.823 0.014 0.000 0.672 76 V HN 0.352 nan 8.190 nan 0.000 0.457 77 S N 0.281 115.971 115.700 -0.017 0.000 2.359 77 S HA -0.142 4.328 4.470 0.000 0.000 0.224 77 S C 1.877 176.392 174.600 -0.142 0.000 1.035 77 S CA 1.582 59.723 58.200 -0.099 0.000 1.018 77 S CB -0.359 62.806 63.200 -0.057 0.000 0.876 77 S HN 0.429 nan 8.310 nan 0.000 0.448 78 L N 0.957 122.161 121.223 -0.031 0.000 1.932 78 L HA -0.147 4.193 4.340 0.000 0.000 0.217 78 L C 2.657 179.519 176.870 -0.014 0.000 1.077 78 L CA 1.582 56.428 54.840 0.009 0.000 0.765 78 L CB -0.553 41.570 42.059 0.107 0.000 0.888 78 L HN 0.182 nan 8.230 nan 0.000 0.433 79 R N 0.550 121.067 120.500 0.028 0.000 2.228 79 R HA -0.228 4.112 4.340 0.000 0.000 0.259 79 R C 1.881 178.193 176.300 0.020 0.000 1.183 79 R CA 1.692 57.815 56.100 0.038 0.000 1.002 79 R CB -0.618 29.708 30.300 0.043 0.000 0.879 79 R HN 0.394 nan 8.270 nan 0.000 0.467 80 N N -0.374 118.305 118.700 -0.035 0.000 2.051 80 N HA -0.101 4.640 4.740 0.000 0.000 0.192 80 N C 1.480 176.942 175.510 -0.081 0.000 1.049 80 N CA 1.451 54.499 53.050 -0.003 0.000 0.845 80 N CB -0.466 37.956 38.487 -0.109 0.000 1.031 80 N HN 0.102 nan 8.380 nan 0.000 0.425 81 L N 1.857 122.770 121.223 -0.516 0.000 2.013 81 L HA -0.105 4.236 4.340 0.000 0.000 0.212 81 L C 2.331 179.102 176.870 -0.166 0.000 1.073 81 L CA 1.356 55.800 54.840 -0.660 0.000 0.753 81 L CB -0.767 40.670 42.059 -1.037 0.000 0.890 81 L HN 0.231 nan 8.230 nan 0.000 0.432 82 R N -0.681 119.779 120.500 -0.066 0.000 2.226 82 R HA -0.193 4.148 4.340 0.000 0.000 0.246 82 R C 1.888 178.263 176.300 0.124 0.000 1.161 82 R CA 1.388 57.535 56.100 0.078 0.000 0.997 82 R CB -0.333 30.037 30.300 0.117 0.000 0.870 82 R HN 0.534 nan 8.270 nan 0.000 0.465 83 G N -1.248 107.626 108.800 0.124 0.000 2.556 83 G HA2 -0.155 3.805 3.960 0.000 0.000 0.209 83 G HA3 -0.155 3.805 3.960 0.000 0.000 0.209 83 G C 0.812 175.781 174.900 0.115 0.000 1.159 83 G CA -0.129 45.043 45.100 0.121 0.000 0.828 83 G HN 0.217 nan 8.290 nan 0.000 0.553 84 Y N 0.583 120.776 120.300 -0.178 0.000 2.132 84 Y HA -0.190 4.361 4.550 0.000 0.000 0.280 84 Y C 2.191 177.917 175.900 -0.290 0.000 1.193 84 Y CA 1.215 59.127 58.100 -0.313 0.000 1.157 84 Y CB -0.596 37.536 38.460 -0.547 0.000 0.966 84 Y HN 0.308 nan 8.280 nan 0.000 0.511 85 Y N -0.571 119.805 120.300 0.126 0.000 2.457 85 Y HA 0.134 4.684 4.550 0.000 0.000 0.263 85 Y C 0.655 176.603 175.900 0.080 0.000 1.164 85 Y CA -0.385 57.771 58.100 0.093 0.000 1.274 85 Y CB -0.716 37.810 38.460 0.111 0.000 1.097 85 Y HN 0.114 nan 8.280 nan 0.000 0.523 86 N N 1.971 120.781 118.700 0.183 0.000 2.560 86 N HA -0.237 4.503 4.740 0.000 0.000 0.296 86 N C -1.012 174.591 175.510 0.156 0.000 1.257 86 N CA 0.616 53.745 53.050 0.131 0.000 0.717 86 N CB -0.388 38.152 38.487 0.088 0.000 0.951 86 N HN 0.540 nan 8.380 nan 0.000 0.542 87 Q N 0.502 120.403 119.800 0.169 0.000 2.552 87 Q HA 0.505 4.846 4.340 0.000 0.000 0.289 87 Q C -0.072 176.020 176.000 0.153 0.000 1.097 87 Q CA -0.866 55.048 55.803 0.184 0.000 0.812 87 Q CB 1.298 30.202 28.738 0.278 0.000 1.460 87 Q HN 0.532 nan 8.270 nan 0.000 0.452 88 S N 0.090 115.876 115.700 0.143 0.000 2.550 88 S HA -0.130 4.341 4.470 0.000 0.000 0.285 88 S C 0.904 175.572 174.600 0.112 0.000 1.326 88 S CA 0.219 58.481 58.200 0.104 0.000 1.037 88 S CB 0.620 63.866 63.200 0.078 0.000 0.838 88 S HN 0.765 nan 8.310 nan 0.000 0.519 89 E N 2.428 122.677 120.200 0.081 0.000 2.122 89 E HA 0.014 4.364 4.350 0.000 0.000 0.190 89 E C 1.288 177.933 176.600 0.074 0.000 0.977 89 E CA 1.130 57.577 56.400 0.077 0.000 0.820 89 E CB -0.264 29.470 29.700 0.056 0.000 0.770 89 E HN 0.770 nan 8.360 nan 0.000 0.462 90 A N 0.726 123.580 122.820 0.057 0.000 2.684 90 A HA 0.415 4.735 4.320 0.000 0.000 0.288 90 A C 0.652 178.252 177.584 0.027 0.000 1.337 90 A CA 0.254 52.315 52.037 0.040 0.000 0.946 90 A CB -0.093 18.922 19.000 0.026 0.000 1.093 90 A HN 0.128 nan 8.150 nan 0.000 0.543 91 G N 0.118 108.944 108.800 0.045 0.000 2.716 91 G HA2 0.410 4.370 3.960 0.000 0.000 0.333 91 G HA3 0.410 4.370 3.960 0.000 0.000 0.333 91 G C 0.218 175.064 174.900 -0.089 0.000 1.168 91 G CA 0.065 45.154 45.100 -0.019 0.000 1.064 91 G HN 0.303 nan 8.290 nan 0.000 0.479 92 S N 1.524 117.150 115.700 -0.123 0.000 2.537 92 S HA 0.100 4.570 4.470 0.000 0.000 0.280 92 S C 0.206 174.589 174.600 -0.361 0.000 1.335 92 S CA 0.331 58.455 58.200 -0.126 0.000 1.025 92 S CB 0.242 63.383 63.200 -0.099 0.000 0.836 92 S HN 0.663 nan 8.310 nan 0.000 0.523 93 H N 0.154 119.228 119.070 0.007 0.000 2.902 93 H HA 0.557 5.114 4.556 0.000 0.000 0.297 93 H C -0.919 174.403 175.328 -0.009 0.000 1.406 93 H CA -0.468 55.551 56.048 -0.049 0.000 1.134 93 H CB 0.961 30.732 29.762 0.015 0.000 1.833 93 H HN 0.600 nan 8.280 nan 0.000 0.527 94 I N 1.476 122.119 120.570 0.122 0.000 2.827 94 I HA 0.347 4.518 4.170 0.000 0.000 0.298 94 I C -0.798 175.432 176.117 0.189 0.000 1.235 94 I CA -0.575 60.801 61.300 0.126 0.000 1.021 94 I CB 3.050 41.087 38.000 0.062 0.000 1.259 94 I HN 0.230 nan 8.210 nan 0.000 0.427 95 I N 4.105 124.808 120.570 0.222 0.000 2.503 95 I HA 0.290 4.460 4.170 0.000 0.000 0.282 95 I C -0.654 175.616 176.117 0.254 0.000 1.059 95 I CA -0.312 61.143 61.300 0.259 0.000 1.081 95 I CB 1.848 39.990 38.000 0.236 0.000 1.210 95 I HN 0.567 nan 8.210 nan 0.000 0.450 96 Q N 5.316 125.257 119.800 0.235 0.000 2.205 96 Q HA 0.616 4.956 4.340 0.000 0.000 0.249 96 Q C -0.431 175.683 176.000 0.190 0.000 0.948 96 Q CA -0.710 55.218 55.803 0.208 0.000 0.895 96 Q CB 2.617 31.456 28.738 0.169 0.000 1.249 96 Q HN 0.441 nan 8.270 nan 0.000 0.458 97 R N 1.791 122.349 120.500 0.096 0.000 2.548 97 R HA 0.443 4.783 4.340 0.000 0.000 0.280 97 R C -1.794 174.408 176.300 -0.163 0.000 1.061 97 R CA -0.552 55.443 56.100 -0.174 0.000 0.915 97 R CB 1.474 31.562 30.300 -0.354 0.000 1.210 97 R HN 0.537 nan 8.270 nan 0.000 0.442 98 M N 5.250 124.740 119.600 -0.183 0.000 2.326 98 M HA 0.399 4.880 4.480 0.000 0.000 0.306 98 M C -1.949 174.341 176.300 -0.017 0.000 1.054 98 M CA -0.684 54.469 55.300 -0.245 0.000 0.922 98 M CB 1.712 34.184 32.600 -0.214 0.000 1.632 98 M HN 0.708 nan 8.290 nan 0.000 0.436 99 Y N 1.556 121.817 120.300 -0.066 0.000 2.604 99 Y HA 0.825 5.375 4.550 0.000 0.000 0.331 99 Y C -0.654 175.359 175.900 0.189 0.000 1.158 99 Y CA -0.350 57.848 58.100 0.162 0.000 1.056 99 Y CB 0.883 39.357 38.460 0.023 0.000 1.330 99 Y HN 0.876 nan 8.280 nan 0.000 0.457 100 G N -0.226 108.607 108.800 0.055 0.000 2.356 100 G HA2 0.511 4.471 3.960 0.000 0.000 0.281 100 G HA3 0.511 4.471 3.960 0.000 0.000 0.281 100 G C -1.695 172.925 174.900 -0.466 0.000 1.246 100 G CA -0.366 44.693 45.100 -0.069 0.000 0.889 100 G HN 1.788 nan 8.290 nan 0.000 0.486 101 c N -0.596 117.837 118.600 -0.278 0.000 3.006 101 c HA 0.751 5.321 4.570 0.000 0.000 0.359 101 c C -1.564 172.492 174.090 -0.058 0.000 1.103 101 c CA -1.357 54.812 56.329 -0.266 0.000 1.286 101 c CB 1.358 43.773 42.510 -0.158 0.000 1.694 101 c HN 0.699 nan 8.230 nan 0.000 0.511 102 D N 1.997 122.383 120.400 -0.024 0.000 2.177 102 D HA 0.644 5.284 4.640 0.000 0.000 0.247 102 D C 0.224 176.538 176.300 0.023 0.000 1.063 102 D CA 0.052 54.088 54.000 0.059 0.000 0.867 102 D CB 2.165 43.031 40.800 0.111 0.000 1.168 102 D HN 0.863 nan 8.370 nan 0.000 0.445 103 V N -1.466 118.465 119.914 0.028 0.000 3.102 103 V HA 0.899 5.020 4.120 0.000 0.000 0.312 103 V C 0.487 176.571 176.094 -0.016 0.000 1.135 103 V CA -1.141 61.163 62.300 0.007 0.000 1.022 103 V CB 1.586 33.422 31.823 0.021 0.000 1.056 103 V HN 0.494 nan 8.190 nan 0.000 0.436 104 G N -0.169 108.618 108.800 -0.023 0.000 2.476 104 G HA2 0.570 4.530 3.960 0.000 0.000 0.286 104 G HA3 0.570 4.530 3.960 0.000 0.000 0.286 104 G C -1.895 172.975 174.900 -0.051 0.000 1.177 104 G CA -1.498 43.578 45.100 -0.040 0.000 0.870 104 G HN 0.648 nan 8.290 nan 0.000 0.528 105 P HA -0.089 nan 4.420 nan 0.000 0.222 105 P C 1.119 178.410 177.300 -0.015 0.000 1.142 105 P CA 1.357 64.416 63.100 -0.068 0.000 0.788 105 P CB 0.259 31.918 31.700 -0.068 0.000 0.767 106 D N -2.472 117.918 120.400 -0.017 0.000 2.354 106 D HA 0.123 4.763 4.640 0.000 0.000 0.209 106 D C 1.216 177.512 176.300 -0.008 0.000 1.015 106 D CA 0.869 54.863 54.000 -0.010 0.000 0.867 106 D CB 0.105 40.896 40.800 -0.015 0.000 0.933 106 D HN 0.177 nan 8.370 nan 0.000 0.520 107 G N 0.882 109.679 108.800 -0.005 0.000 2.408 107 G HA2 -0.125 3.835 3.960 0.000 0.000 0.204 107 G HA3 -0.125 3.835 3.960 0.000 0.000 0.204 107 G C -1.016 173.875 174.900 -0.015 0.000 1.186 107 G CA -0.357 44.739 45.100 -0.006 0.000 1.139 107 G HN 0.333 nan 8.290 nan 0.000 0.563 108 R N -1.649 118.838 120.500 -0.023 0.000 1.113 108 R HA -0.154 4.187 4.340 0.000 0.000 0.421 108 R C -0.354 175.932 176.300 -0.023 0.000 1.359 108 R CA 0.491 56.575 56.100 -0.025 0.000 1.299 108 R CB -0.609 29.678 30.300 -0.022 0.000 3.643 108 R HN 1.565 nan 8.270 nan 0.000 0.496 109 L N 3.535 124.741 121.223 -0.029 0.000 2.367 109 L HA 0.115 4.455 4.340 0.000 0.000 0.275 109 L C 0.669 177.529 176.870 -0.018 0.000 1.129 109 L CA 0.150 54.972 54.840 -0.029 0.000 0.839 109 L CB 0.915 42.949 42.059 -0.042 0.000 1.133 109 L HN 0.545 nan 8.230 nan 0.000 0.453 110 L N 3.887 125.105 121.223 -0.008 0.000 2.379 110 L HA 0.401 4.741 4.340 0.000 0.000 0.190 110 L C 0.630 177.509 176.870 0.016 0.000 1.111 110 L CA 0.806 55.649 54.840 0.005 0.000 0.820 110 L CB -0.514 41.553 42.059 0.013 0.000 1.046 110 L HN 0.715 nan 8.230 nan 0.000 0.485 111 R N -0.827 119.691 120.500 0.030 0.000 2.604 111 R HA 0.592 4.932 4.340 0.000 0.000 0.281 111 R C -0.879 175.418 176.300 -0.004 0.000 1.020 111 R CA -0.324 55.809 56.100 0.055 0.000 0.899 111 R CB 1.600 31.977 30.300 0.128 0.000 1.205 111 R HN 0.193 nan 8.270 nan 0.000 0.450 112 G N 1.931 110.700 108.800 -0.052 0.000 2.568 112 G HA2 0.683 4.643 3.960 0.000 0.000 0.313 112 G HA3 0.683 4.643 3.960 0.000 0.000 0.313 112 G C -1.649 173.161 174.900 -0.149 0.000 1.227 112 G CA -0.542 44.403 45.100 -0.259 0.000 0.979 112 G HN 0.579 nan 8.290 nan 0.000 0.486 113 Y N -2.004 118.354 120.300 0.098 0.000 2.871 113 Y HA 0.771 5.322 4.550 0.001 0.000 0.331 113 Y C -1.452 174.546 175.900 0.163 0.000 1.378 113 Y CA -1.699 56.460 58.100 0.098 0.000 1.079 113 Y CB 1.682 40.186 38.460 0.074 0.000 1.441 113 Y HN 0.625 nan 8.280 nan 0.000 0.446 114 D N 0.221 120.881 120.400 0.435 0.000 2.085 114 D HA 0.218 4.858 4.640 0.000 0.000 0.147 114 D C -1.957 174.557 176.300 0.357 0.000 1.121 114 D CA -0.268 53.949 54.000 0.361 0.000 0.941 114 D CB 0.780 41.770 40.800 0.316 0.000 2.846 114 D HN 0.901 nan 8.370 nan 0.000 0.517 115 Q N 2.166 122.092 119.800 0.210 0.000 2.353 115 Q HA 0.530 4.870 4.340 0.000 0.000 0.275 115 Q C -1.506 174.583 176.000 0.148 0.000 1.029 115 Q CA -0.840 55.143 55.803 0.299 0.000 0.848 115 Q CB 1.507 30.384 28.738 0.231 0.000 1.390 115 Q HN 0.295 nan 8.270 nan 0.000 0.401 116 Y N 0.303 120.783 120.300 0.301 0.000 2.567 116 Y HA 0.870 5.420 4.550 0.000 0.000 0.333 116 Y C -0.193 175.862 175.900 0.259 0.000 1.106 116 Y CA -0.772 57.481 58.100 0.254 0.000 1.157 116 Y CB 2.369 40.958 38.460 0.214 0.000 1.277 116 Y HN 0.867 nan 8.280 nan 0.000 0.490 117 A N 0.900 123.951 122.820 0.385 0.000 2.455 117 A HA 0.602 4.922 4.320 0.000 0.000 0.300 117 A C -2.428 175.342 177.584 0.311 0.000 1.040 117 A CA -0.640 51.592 52.037 0.324 0.000 0.697 117 A CB 0.882 20.015 19.000 0.221 0.000 1.265 117 A HN 0.621 nan 8.150 nan 0.000 0.407 118 Y N 2.129 122.521 120.300 0.153 0.000 2.334 118 Y HA 0.411 4.961 4.550 0.000 0.000 0.336 118 Y C -0.210 175.732 175.900 0.070 0.000 0.960 118 Y CA -0.879 57.257 58.100 0.059 0.000 1.164 118 Y CB 0.635 39.117 38.460 0.038 0.000 1.155 118 Y HN 0.865 nan 8.280 nan 0.000 0.478 119 D N 4.631 124.878 120.400 -0.256 0.000 2.828 119 D HA -0.167 4.474 4.640 0.000 0.000 0.241 119 D C 1.076 177.337 176.300 -0.065 0.000 1.142 119 D CA 1.412 55.279 54.000 -0.222 0.000 0.755 119 D CB -1.052 39.540 40.800 -0.347 0.000 1.014 119 D HN 1.183 nan 8.370 nan 0.000 0.420 120 G N 0.610 109.414 108.800 0.006 0.000 2.309 120 G HA2 -0.371 3.589 3.960 0.000 0.000 0.286 120 G HA3 -0.371 3.589 3.960 0.000 0.000 0.286 120 G C 0.322 175.255 174.900 0.055 0.000 1.002 120 G CA 1.190 46.313 45.100 0.038 0.000 0.786 120 G HN 0.574 nan 8.290 nan 0.000 0.511 121 K N 0.375 120.826 120.400 0.085 0.000 2.502 121 K HA 0.309 4.629 4.320 0.000 0.000 0.254 121 K C -0.423 176.289 176.600 0.186 0.000 0.947 121 K CA -0.967 55.386 56.287 0.109 0.000 0.834 121 K CB 0.804 33.354 32.500 0.083 0.000 1.112 121 K HN 0.035 nan 8.250 nan 0.000 0.427 122 D N 3.380 123.878 120.400 0.162 0.000 2.793 122 D HA -0.201 4.439 4.640 0.000 0.000 0.230 122 D C -0.112 176.341 176.300 0.255 0.000 1.139 122 D CA 0.927 55.044 54.000 0.194 0.000 0.838 122 D CB 0.315 41.196 40.800 0.135 0.000 1.149 122 D HN 0.474 nan 8.370 nan 0.000 0.526 123 Y N 4.409 124.814 120.300 0.175 0.000 2.414 123 Y HA 0.367 4.917 4.550 0.001 0.000 0.248 123 Y C 0.678 176.650 175.900 0.121 0.000 1.054 123 Y CA 0.217 58.411 58.100 0.156 0.000 1.156 123 Y CB 0.165 38.718 38.460 0.156 0.000 1.051 123 Y HN 0.451 nan 8.280 nan 0.000 0.485 124 I N 0.608 121.372 120.570 0.323 0.000 2.892 124 I HA 0.691 4.861 4.170 0.000 0.000 0.306 124 I C -1.624 174.763 176.117 0.450 0.000 1.078 124 I CA -1.041 60.388 61.300 0.214 0.000 1.032 124 I CB 2.001 40.031 38.000 0.050 0.000 1.229 124 I HN 0.338 nan 8.210 nan 0.000 0.435 125 A N 5.710 128.818 122.820 0.481 0.000 2.549 125 A HA 0.581 4.901 4.320 0.000 0.000 0.297 125 A C -1.792 176.097 177.584 0.507 0.000 1.061 125 A CA -0.545 51.801 52.037 0.514 0.000 0.690 125 A CB 1.526 20.710 19.000 0.307 0.000 1.287 125 A HN 0.642 nan 8.150 nan 0.000 0.402 126 L N 1.857 123.297 121.223 0.363 0.000 2.360 126 L HA 0.275 4.615 4.340 0.000 0.000 0.276 126 L C 0.321 177.147 176.870 -0.072 0.000 1.121 126 L CA 0.348 55.078 54.840 -0.183 0.000 0.845 126 L CB -0.193 41.747 42.059 -0.199 0.000 1.143 126 L HN 0.767 nan 8.230 nan 0.000 0.452 127 N N 3.112 121.711 118.700 -0.168 0.000 2.444 127 N HA -0.007 4.733 4.740 0.000 0.000 0.255 127 N C 0.726 176.207 175.510 -0.048 0.000 1.255 127 N CA -0.052 52.960 53.050 -0.063 0.000 0.933 127 N CB 0.507 38.952 38.487 -0.071 0.000 1.143 127 N HN 0.733 nan 8.380 nan 0.000 0.453 128 E N 0.640 120.840 120.200 -0.001 0.000 2.209 128 E HA -0.251 4.099 4.350 0.000 0.000 0.196 128 E C 0.524 177.116 176.600 -0.014 0.000 0.993 128 E CA 1.073 57.481 56.400 0.013 0.000 0.819 128 E CB 0.029 29.745 29.700 0.027 0.000 0.745 128 E HN 0.626 nan 8.360 nan 0.000 0.477 129 D N 0.370 120.749 120.400 -0.035 0.000 2.352 129 D HA -0.145 4.495 4.640 0.000 0.000 0.232 129 D C 0.820 177.081 176.300 -0.065 0.000 1.055 129 D CA 0.175 54.151 54.000 -0.040 0.000 0.891 129 D CB -0.263 40.516 40.800 -0.036 0.000 0.897 129 D HN 0.281 nan 8.370 nan 0.000 0.529 130 L N -0.869 120.299 121.223 -0.093 0.000 3.858 130 L HA -0.286 4.055 4.340 0.000 0.000 0.425 130 L C 0.676 177.455 176.870 -0.152 0.000 1.177 130 L CA 0.566 55.331 54.840 -0.125 0.000 0.943 130 L CB -1.510 40.507 42.059 -0.071 0.000 1.861 130 L HN 0.202 nan 8.230 nan 0.000 0.985 131 R N -1.777 118.613 120.500 -0.183 0.000 2.526 131 R HA 0.188 4.529 4.340 0.000 0.000 0.346 131 R C 0.308 176.495 176.300 -0.190 0.000 0.926 131 R CA 0.661 56.674 56.100 -0.145 0.000 1.147 131 R CB 1.053 31.314 30.300 -0.065 0.000 1.629 131 R HN 0.432 nan 8.270 nan 0.000 0.516 132 S N -1.313 114.194 115.700 -0.322 0.000 2.685 132 S HA 0.673 5.143 4.470 0.000 0.000 0.282 132 S C -1.374 172.888 174.600 -0.563 0.000 1.159 132 S CA -0.989 57.036 58.200 -0.290 0.000 0.833 132 S CB 1.471 64.626 63.200 -0.074 0.000 1.151 132 S HN 0.175 nan 8.310 nan 0.000 0.485 133 W N -0.224 121.138 121.300 0.105 0.000 2.902 133 W HA 0.671 5.331 4.660 0.000 0.000 0.346 133 W C -0.699 175.863 176.519 0.071 0.000 1.139 133 W CA -0.651 56.764 57.345 0.117 0.000 1.139 133 W CB 1.894 31.437 29.460 0.139 0.000 1.439 133 W HN 0.585 nan 8.180 nan 0.000 0.558 134 T N 2.057 116.800 114.554 0.315 0.000 3.068 134 T HA 0.546 4.896 4.350 0.000 0.000 0.364 134 T C -0.327 174.449 174.700 0.127 0.000 1.161 134 T CA -0.513 61.690 62.100 0.171 0.000 1.155 134 T CB 0.301 69.245 68.868 0.127 0.000 1.060 134 T HN 0.538 nan 8.240 nan 0.000 0.513 135 A N 1.990 124.843 122.820 0.056 0.000 2.450 135 A HA 0.699 5.019 4.320 0.000 0.000 0.255 135 A C 1.540 179.080 177.584 -0.072 0.000 1.096 135 A CA -0.124 51.867 52.037 -0.077 0.000 0.778 135 A CB 0.176 19.097 19.000 -0.133 0.000 1.031 135 A HN 0.929 nan 8.150 nan 0.000 0.494 136 A N 2.461 125.210 122.820 -0.119 0.000 1.898 136 A HA 0.194 4.515 4.320 0.000 0.000 0.216 136 A C 0.818 178.375 177.584 -0.044 0.000 1.181 136 A CA 1.878 53.887 52.037 -0.046 0.000 0.620 136 A CB -0.437 18.558 19.000 -0.007 0.000 0.819 136 A HN 0.993 nan 8.150 nan 0.000 0.442 137 D N -4.880 115.461 120.400 -0.100 0.000 2.744 137 D HA 0.351 4.991 4.640 0.000 0.000 0.304 137 D C 0.861 177.111 176.300 -0.082 0.000 1.179 137 D CA 0.196 54.174 54.000 -0.038 0.000 1.024 137 D CB 0.118 40.957 40.800 0.066 0.000 1.453 137 D HN 0.005 nan 8.370 nan 0.000 0.529 138 T N -2.597 111.935 114.554 -0.037 0.000 2.699 138 T HA -0.208 4.142 4.350 0.000 0.000 0.268 138 T C 2.003 176.634 174.700 -0.114 0.000 1.036 138 T CA 1.751 63.814 62.100 -0.061 0.000 1.147 138 T CB -1.019 67.830 68.868 -0.031 0.000 0.862 138 T HN 0.569 nan 8.240 nan 0.000 0.446 139 A N 2.572 125.310 122.820 -0.136 0.000 1.841 139 A HA 0.214 4.534 4.320 0.000 0.000 0.216 139 A C 2.930 180.404 177.584 -0.182 0.000 1.199 139 A CA 2.507 54.413 52.037 -0.220 0.000 0.621 139 A CB -1.647 16.970 19.000 -0.639 0.000 0.835 139 A HN 0.936 nan 8.150 nan 0.000 0.445 140 A N -0.877 121.676 122.820 -0.445 0.000 2.084 140 A HA -0.249 4.071 4.320 0.000 0.000 0.221 140 A C 2.047 179.408 177.584 -0.371 0.000 1.161 140 A CA 1.761 53.356 52.037 -0.738 0.000 0.653 140 A CB -0.632 17.572 19.000 -1.326 0.000 0.802 140 A HN 0.722 nan 8.150 nan 0.000 0.457 141 Q N -0.547 119.111 119.800 -0.238 0.000 2.084 141 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 141 Q C 2.055 177.966 176.000 -0.149 0.000 0.978 141 Q CA 1.490 57.197 55.803 -0.160 0.000 0.844 141 Q CB -0.368 28.304 28.738 -0.109 0.000 0.898 141 Q HN 0.770 nan 8.270 nan 0.000 0.426 142 I N 0.715 121.208 120.570 -0.128 0.000 2.151 142 I HA -0.329 3.841 4.170 0.000 0.000 0.243 142 I C 2.301 178.350 176.117 -0.113 0.000 1.080 142 I CA 1.445 62.673 61.300 -0.121 0.000 1.339 142 I CB -0.647 37.237 38.000 -0.194 0.000 1.039 142 I HN 0.239 nan 8.210 nan 0.000 0.409 143 T N -0.043 114.430 114.554 -0.135 0.000 2.635 143 T HA -0.345 4.005 4.350 0.000 0.000 0.267 143 T C 1.798 176.167 174.700 -0.552 0.000 1.040 143 T CA 2.071 63.896 62.100 -0.459 0.000 1.156 143 T CB -0.410 68.036 68.868 -0.703 0.000 0.863 143 T HN 0.427 nan 8.240 nan 0.000 0.430 144 Q N 0.806 120.345 119.800 -0.434 0.000 2.014 144 Q HA -0.215 4.125 4.340 0.000 0.000 0.207 144 Q C 2.452 178.388 176.000 -0.108 0.000 0.993 144 Q CA 1.715 57.339 55.803 -0.298 0.000 0.850 144 Q CB -0.110 28.545 28.738 -0.139 0.000 0.916 144 Q HN 0.476 nan 8.270 nan 0.000 0.417 145 R N 0.225 120.678 120.500 -0.078 0.000 2.134 145 R HA -0.210 4.130 4.340 0.000 0.000 0.248 145 R C 2.466 178.769 176.300 0.004 0.000 1.143 145 R CA 2.142 58.227 56.100 -0.024 0.000 0.957 145 R CB -0.318 29.954 30.300 -0.046 0.000 0.867 145 R HN 0.267 nan 8.270 nan 0.000 0.441 146 K N -0.556 119.836 120.400 -0.014 0.000 2.001 146 K HA -0.155 4.166 4.320 0.000 0.000 0.208 146 K C 1.965 178.670 176.600 0.175 0.000 1.048 146 K CA 1.416 57.739 56.287 0.060 0.000 0.932 146 K CB -0.187 32.346 32.500 0.055 0.000 0.715 146 K HN 0.187 nan 8.250 nan 0.000 0.437 147 W N 2.125 123.317 121.300 -0.181 0.000 2.374 147 W HA -0.094 4.566 4.660 0.001 0.000 0.288 147 W C 1.800 178.271 176.519 -0.079 0.000 1.218 147 W CA 0.741 57.950 57.345 -0.227 0.000 1.245 147 W CB -0.488 28.624 29.460 -0.580 0.000 1.126 147 W HN 0.242 nan 8.180 nan 0.000 0.545 148 E N -0.553 119.762 120.200 0.192 0.000 2.072 148 E HA -0.097 4.254 4.350 0.000 0.000 0.190 148 E C 2.233 178.923 176.600 0.149 0.000 0.982 148 E CA 1.243 57.779 56.400 0.225 0.000 0.803 148 E CB -0.424 29.392 29.700 0.193 0.000 0.755 148 E HN 0.122 nan 8.360 nan 0.000 0.453 149 A N 0.839 123.722 122.820 0.105 0.000 2.168 149 A HA 0.089 4.410 4.320 0.000 0.000 0.215 149 A C 2.031 179.652 177.584 0.061 0.000 1.152 149 A CA 1.185 53.265 52.037 0.071 0.000 0.716 149 A CB -0.092 18.938 19.000 0.050 0.000 0.794 149 A HN 0.234 nan 8.150 nan 0.000 0.465 150 A N -1.422 121.440 122.820 0.070 0.000 2.348 150 A HA 0.356 4.677 4.320 0.000 0.000 0.224 150 A C 0.978 178.572 177.584 0.018 0.000 1.227 150 A CA 0.080 52.133 52.037 0.027 0.000 0.885 150 A CB 0.075 19.074 19.000 -0.002 0.000 0.933 150 A HN 0.305 nan 8.150 nan 0.000 0.506 151 R N -0.142 120.400 120.500 0.070 0.000 3.651 151 R HA -0.169 4.171 4.340 0.000 0.000 0.292 151 R C 0.275 176.620 176.300 0.075 0.000 1.161 151 R CA 0.996 57.147 56.100 0.085 0.000 0.787 151 R CB -2.652 27.675 30.300 0.045 0.000 1.249 151 R HN 0.720 nan 8.270 nan 0.000 0.476 152 E N 0.296 120.534 120.200 0.064 0.000 2.097 152 E HA -0.182 4.169 4.350 0.000 0.000 0.196 152 E C 1.997 178.706 176.600 0.182 0.000 1.000 152 E CA 1.690 58.085 56.400 -0.009 0.000 0.804 152 E CB -0.034 29.462 29.700 -0.340 0.000 0.740 152 E HN 0.572 nan 8.360 nan 0.000 0.454 153 A N 1.619 124.656 122.820 0.362 0.000 1.865 153 A HA -0.277 4.044 4.320 0.000 0.000 0.217 153 A C 2.161 179.774 177.584 0.049 0.000 1.191 153 A CA 1.971 54.087 52.037 0.133 0.000 0.623 153 A CB -0.673 18.322 19.000 -0.009 0.000 0.826 153 A HN 0.340 nan 8.150 nan 0.000 0.444 154 E N -0.235 120.001 120.200 0.059 0.000 2.114 154 E HA -0.307 4.043 4.350 0.000 0.000 0.199 154 E C 2.087 178.699 176.600 0.020 0.000 1.008 154 E CA 2.049 58.467 56.400 0.030 0.000 0.810 154 E CB -0.188 29.531 29.700 0.032 0.000 0.739 154 E HN 0.803 nan 8.360 nan 0.000 0.456 155 Q N -0.082 119.728 119.800 0.017 0.000 2.061 155 Q HA -0.012 4.328 4.340 0.000 0.000 0.195 155 Q C 2.578 178.588 176.000 0.018 0.000 0.967 155 Q CA 1.056 56.860 55.803 0.002 0.000 0.829 155 Q CB -0.122 28.595 28.738 -0.034 0.000 0.900 155 Q HN 0.321 nan 8.270 nan 0.000 0.450 156 L N 0.898 122.128 121.223 0.011 0.000 2.081 156 L HA -0.259 4.081 4.340 0.000 0.000 0.212 156 L C 2.758 179.678 176.870 0.084 0.000 1.080 156 L CA 1.434 56.293 54.840 0.031 0.000 0.754 156 L CB -0.502 41.589 42.059 0.052 0.000 0.893 156 L HN 0.259 nan 8.230 nan 0.000 0.433 157 R N 0.434 120.958 120.500 0.039 0.000 2.080 157 R HA -0.212 4.128 4.340 0.000 0.000 0.236 157 R C 2.363 178.687 176.300 0.039 0.000 1.137 157 R CA 1.674 57.786 56.100 0.020 0.000 0.943 157 R CB -0.355 29.939 30.300 -0.010 0.000 0.846 157 R HN 0.321 nan 8.270 nan 0.000 0.431 158 A N 0.071 122.918 122.820 0.046 0.000 1.986 158 A HA -0.251 4.069 4.320 0.000 0.000 0.220 158 A C 2.021 179.656 177.584 0.086 0.000 1.171 158 A CA 1.665 53.730 52.037 0.047 0.000 0.640 158 A CB -0.849 18.177 19.000 0.043 0.000 0.811 158 A HN 0.726 nan 8.150 nan 0.000 0.451 159 Y N 0.066 120.364 120.300 -0.003 0.000 2.206 159 Y HA -0.004 4.547 4.550 0.000 0.000 0.292 159 Y C 1.895 177.823 175.900 0.048 0.000 1.123 159 Y CA 1.516 59.633 58.100 0.029 0.000 1.142 159 Y CB -0.373 38.096 38.460 0.015 0.000 1.006 159 Y HN 0.178 nan 8.280 nan 0.000 0.518 160 L N 0.424 121.646 121.223 -0.001 0.000 2.012 160 L HA -0.237 4.103 4.340 0.000 0.000 0.210 160 L C 2.452 179.233 176.870 -0.149 0.000 1.073 160 L CA 2.059 56.823 54.840 -0.126 0.000 0.748 160 L CB -0.607 41.447 42.059 -0.009 0.000 0.891 160 L HN 0.310 nan 8.230 nan 0.000 0.431 161 E N -0.206 119.947 120.200 -0.077 0.000 2.028 161 E HA -0.108 4.242 4.350 0.000 0.000 0.190 161 E C 1.999 178.549 176.600 -0.085 0.000 0.984 161 E CA 1.019 57.378 56.400 -0.069 0.000 0.800 161 E CB -0.287 29.389 29.700 -0.040 0.000 0.758 161 E HN 0.545 nan 8.360 nan 0.000 0.448 162 G N 1.405 110.162 108.800 -0.072 0.000 2.688 162 G HA2 -0.148 3.813 3.960 0.000 0.000 0.211 162 G HA3 -0.148 3.813 3.960 0.000 0.000 0.211 162 G C 1.357 176.185 174.900 -0.120 0.000 1.399 162 G CA 0.225 45.280 45.100 -0.075 0.000 0.901 162 G HN 0.002 nan 8.290 nan 0.000 0.555 163 L N 0.252 121.418 121.223 -0.094 0.000 2.141 163 L HA 0.027 4.367 4.340 0.000 0.000 0.209 163 L C 2.897 179.705 176.870 -0.104 0.000 1.094 163 L CA 0.838 55.629 54.840 -0.081 0.000 0.763 163 L CB -1.211 40.958 42.059 0.183 0.000 0.908 163 L HN 0.439 nan 8.230 nan 0.000 0.437 164 c N -0.870 117.402 118.600 -0.547 0.000 2.403 164 c HA -0.166 4.404 4.570 0.000 0.000 0.277 164 c C 2.702 176.741 174.090 -0.085 0.000 1.248 164 c CA 1.067 57.093 56.329 -0.507 0.000 1.762 164 c CB -0.587 41.490 42.510 -0.721 0.000 2.014 164 c HN 0.399 nan 8.230 nan 0.000 0.486 165 V N 0.590 120.432 119.914 -0.121 0.000 2.249 165 V HA -0.150 3.970 4.120 0.000 0.000 0.239 165 V C 2.361 178.414 176.094 -0.068 0.000 1.038 165 V CA 2.216 64.476 62.300 -0.066 0.000 1.005 165 V CB -1.063 30.708 31.823 -0.086 0.000 0.646 165 V HN 0.508 nan 8.190 nan 0.000 0.455 166 E N -0.689 119.424 120.200 -0.145 0.000 2.164 166 E HA -0.329 4.022 4.350 0.000 0.000 0.206 166 E C 1.989 178.418 176.600 -0.286 0.000 1.032 166 E CA 2.403 58.657 56.400 -0.243 0.000 0.832 166 E CB -0.329 29.157 29.700 -0.357 0.000 0.742 166 E HN 0.701 nan 8.360 nan 0.000 0.460 167 W N 0.517 121.688 121.300 -0.215 0.000 2.354 167 W HA -0.184 4.476 4.660 0.000 0.000 0.315 167 W C 2.329 178.507 176.519 -0.568 0.000 1.206 167 W CA 0.121 57.207 57.345 -0.432 0.000 1.290 167 W CB -0.439 28.895 29.460 -0.210 0.000 1.152 167 W HN 0.143 nan 8.180 nan 0.000 0.489 168 L N 1.078 122.337 121.223 0.059 0.000 2.079 168 L HA -0.187 4.154 4.340 0.000 0.000 0.210 168 L C 2.309 179.173 176.870 -0.010 0.000 1.081 168 L CA 1.852 56.751 54.840 0.098 0.000 0.752 168 L CB -1.071 41.070 42.059 0.137 0.000 0.896 168 L HN -0.127 nan 8.230 nan 0.000 0.433 169 R N -0.410 120.052 120.500 -0.063 0.000 2.075 169 R HA -0.162 4.178 4.340 0.000 0.000 0.230 169 R C 2.532 178.768 176.300 -0.107 0.000 1.140 169 R CA 1.976 58.029 56.100 -0.077 0.000 0.928 169 R CB -0.535 29.705 30.300 -0.099 0.000 0.834 169 R HN 0.343 nan 8.270 nan 0.000 0.429 170 R N -0.941 119.456 120.500 -0.172 0.000 2.113 170 R HA -0.249 4.091 4.340 0.000 0.000 0.244 170 R C 1.983 178.255 176.300 -0.046 0.000 1.142 170 R CA 2.125 58.131 56.100 -0.156 0.000 0.953 170 R CB -0.442 29.712 30.300 -0.244 0.000 0.860 170 R HN 0.272 nan 8.270 nan 0.000 0.438 171 Y N 0.595 120.913 120.300 0.029 0.000 2.163 171 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 171 Y C 2.262 177.935 175.900 -0.379 0.000 1.136 171 Y CA 0.984 59.032 58.100 -0.086 0.000 1.147 171 Y CB -0.810 37.592 38.460 -0.097 0.000 0.987 171 Y HN 0.052 nan 8.280 nan 0.000 0.509 172 L N 0.107 121.231 121.223 -0.166 0.000 2.013 172 L HA -0.299 4.041 4.340 0.000 0.000 0.212 172 L C 2.577 179.314 176.870 -0.223 0.000 1.073 172 L CA 1.978 56.653 54.840 -0.277 0.000 0.753 172 L CB -0.579 41.370 42.059 -0.183 0.000 0.890 172 L HN 0.184 nan 8.230 nan 0.000 0.432 173 K N 0.250 120.575 120.400 -0.125 0.000 1.991 173 K HA -0.199 4.121 4.320 0.000 0.000 0.212 173 K C 1.921 178.479 176.600 -0.070 0.000 1.049 173 K CA 1.866 58.103 56.287 -0.083 0.000 0.932 173 K CB -0.072 32.395 32.500 -0.055 0.000 0.717 173 K HN 0.294 nan 8.250 nan 0.000 0.441 174 N N -0.136 118.549 118.700 -0.025 0.000 2.289 174 N HA -0.095 4.645 4.740 0.000 0.000 0.184 174 N C 1.370 176.881 175.510 0.002 0.000 1.016 174 N CA 1.416 54.490 53.050 0.041 0.000 0.872 174 N CB -0.076 38.508 38.487 0.161 0.000 0.973 174 N HN 0.396 nan 8.380 nan 0.000 0.433 175 G N 1.078 109.747 108.800 -0.218 0.000 3.605 175 G HA2 0.022 3.983 3.960 0.000 0.000 0.277 175 G HA3 0.022 3.983 3.960 0.000 0.000 0.277 175 G C 1.284 175.980 174.900 -0.340 0.000 1.093 175 G CA -0.238 44.614 45.100 -0.413 0.000 0.821 175 G HN 0.348 nan 8.290 nan 0.000 0.532 176 K N 0.349 120.622 120.400 -0.211 0.000 2.074 176 K HA -0.112 4.209 4.320 0.000 0.000 0.209 176 K C 1.320 177.850 176.600 -0.116 0.000 1.048 176 K CA 1.307 57.497 56.287 -0.162 0.000 0.926 176 K CB -0.022 32.421 32.500 -0.095 0.000 0.713 176 K HN 0.058 nan 8.250 nan 0.000 0.444 177 E N 0.520 120.674 120.200 -0.078 0.000 2.515 177 E HA -0.034 4.317 4.350 0.000 0.000 0.201 177 E C 0.635 177.199 176.600 -0.060 0.000 1.071 177 E CA 0.785 57.158 56.400 -0.045 0.000 0.880 177 E CB 0.312 30.004 29.700 -0.013 0.000 0.828 177 E HN 0.531 nan 8.360 nan 0.000 0.540 178 T N -0.666 113.819 114.554 -0.114 0.000 3.400 178 T HA 0.142 4.492 4.350 0.000 0.000 0.228 178 T C 1.950 176.523 174.700 -0.213 0.000 0.992 178 T CA -0.248 61.762 62.100 -0.150 0.000 1.222 178 T CB -0.225 68.581 68.868 -0.103 0.000 1.236 178 T HN -0.007 nan 8.240 nan 0.000 0.357 179 L N 1.137 122.207 121.223 -0.255 0.000 2.042 179 L HA -0.042 4.299 4.340 0.000 0.000 0.210 179 L C 2.186 178.997 176.870 -0.098 0.000 1.076 179 L CA 1.530 56.262 54.840 -0.178 0.000 0.749 179 L CB -0.783 41.062 42.059 -0.358 0.000 0.893 179 L HN 0.292 nan 8.230 nan 0.000 0.432 180 Q N -0.500 119.205 119.800 -0.159 0.000 2.280 180 Q HA 0.092 4.432 4.340 0.000 0.000 0.202 180 Q C 1.078 177.088 176.000 0.018 0.000 0.903 180 Q CA -0.129 55.633 55.803 -0.068 0.000 0.948 180 Q CB 0.583 29.262 28.738 -0.098 0.000 1.058 180 Q HN 0.398 nan 8.270 nan 0.000 0.493 181 R N -0.796 119.716 120.500 0.020 0.000 2.103 181 R HA 0.516 4.857 4.340 0.000 0.000 0.155 181 R C 0.283 176.642 176.300 0.099 0.000 1.173 181 R CA 0.789 56.913 56.100 0.040 0.000 1.504 181 R CB 0.385 30.688 30.300 0.005 0.000 1.742 181 R HN 0.027 nan 8.270 nan 0.000 0.595 182 A N -1.135 121.750 122.820 0.108 0.000 1.485 182 A HA 0.232 4.552 4.320 0.000 0.000 0.211 182 A C -0.974 176.748 177.584 0.229 0.000 1.759 182 A CA -0.106 52.029 52.037 0.163 0.000 1.385 182 A CB 0.455 19.515 19.000 0.100 0.000 1.293 182 A HN 0.547 nan 8.150 nan 0.000 0.400 183 E N 1.746 122.001 120.200 0.092 0.000 3.439 183 E HA -0.161 4.189 4.350 0.000 0.000 0.149 183 E C -0.749 175.934 176.600 0.139 0.000 1.846 183 E CA 1.053 57.450 56.400 -0.004 0.000 0.770 183 E CB -1.570 28.183 29.700 0.088 0.000 1.082 183 E HN 0.948 nan 8.360 nan 0.000 0.357 184 H N 0.618 119.870 119.070 0.303 0.000 2.771 184 H HA 0.446 5.002 4.556 0.000 0.000 0.364 184 H C -2.100 173.390 175.328 0.270 0.000 1.133 184 H CA -1.529 54.712 56.048 0.321 0.000 1.423 184 H CB -0.080 29.806 29.762 0.206 0.000 1.425 184 H HN 0.081 nan 8.280 nan 0.000 0.606 185 P HA 0.080 nan 4.420 nan 0.000 0.280 185 P C -0.700 176.809 177.300 0.348 0.000 1.244 185 P CA -0.569 62.760 63.100 0.381 0.000 0.784 185 P CB 0.945 32.783 31.700 0.230 0.000 0.913 186 K N 2.829 123.425 120.400 0.327 0.000 2.273 186 K HA 0.230 4.550 4.320 0.000 0.000 0.287 186 K C 0.746 177.525 176.600 0.298 0.000 1.089 186 K CA 0.075 56.520 56.287 0.263 0.000 0.909 186 K CB 0.080 32.699 32.500 0.198 0.000 1.123 186 K HN 0.524 nan 8.250 nan 0.000 0.473 187 T N 0.751 115.463 114.554 0.264 0.000 2.927 187 T HA 0.664 5.014 4.350 0.000 0.000 0.281 187 T C -0.001 174.937 174.700 0.396 0.000 0.998 187 T CA -0.559 61.722 62.100 0.302 0.000 1.019 187 T CB 1.115 70.085 68.868 0.171 0.000 1.061 187 T HN 0.846 nan 8.240 nan 0.000 0.518 188 H N -2.644 116.552 119.070 0.211 0.000 2.901 188 H HA 0.571 5.127 4.556 0.001 0.000 0.267 188 H C -2.300 173.221 175.328 0.320 0.000 1.434 188 H CA -1.370 54.809 56.048 0.218 0.000 1.215 188 H CB 0.503 30.360 29.762 0.159 0.000 1.825 188 H HN 0.577 nan 8.280 nan 0.000 0.470 189 V N 1.695 121.760 119.914 0.252 0.000 2.588 189 V HA 0.558 4.678 4.120 0.000 0.000 0.304 189 V C -0.107 176.095 176.094 0.180 0.000 1.042 189 V CA -0.149 62.285 62.300 0.223 0.000 0.877 189 V CB 1.797 33.815 31.823 0.325 0.000 0.996 189 V HN 1.053 nan 8.190 nan 0.000 0.425 190 T N 0.428 115.044 114.554 0.102 0.000 2.794 190 T HA 0.577 4.927 4.350 0.000 0.000 0.280 190 T C -0.655 173.764 174.700 -0.469 0.000 0.987 190 T CA -0.537 61.506 62.100 -0.094 0.000 0.993 190 T CB 1.024 69.982 68.868 0.149 0.000 0.939 190 T HN 0.756 nan 8.240 nan 0.000 0.449 191 H N 1.933 120.451 119.070 -0.919 0.000 2.556 191 H HA 0.424 4.980 4.556 0.000 0.000 0.310 191 H C -0.961 173.844 175.328 -0.873 0.000 1.057 191 H CA -0.562 54.835 56.048 -1.086 0.000 1.264 191 H CB 0.226 28.850 29.762 -1.898 0.000 1.404 191 H HN 0.833 nan 8.280 nan 0.000 0.462 192 H N 6.274 124.934 119.070 -0.684 0.000 2.786 192 H HA 0.229 4.785 4.556 0.000 0.000 0.284 192 H C -2.448 172.567 175.328 -0.521 0.000 1.104 192 H CA -2.231 53.536 56.048 -0.467 0.000 1.339 192 H CB 0.892 30.483 29.762 -0.284 0.000 1.427 192 H HN 0.601 nan 8.280 nan 0.000 0.497 193 P HA -0.095 nan 4.420 nan 0.000 0.260 193 P C 1.064 178.279 177.300 -0.142 0.000 1.207 193 P CA 0.148 63.086 63.100 -0.270 0.000 0.780 193 P CB 1.223 32.847 31.700 -0.127 0.000 0.789 194 V N 2.416 122.248 119.914 -0.136 0.000 2.284 194 V HA 0.085 4.206 4.120 0.000 0.000 0.236 194 V C 0.743 176.803 176.094 -0.058 0.000 1.044 194 V CA 1.051 63.296 62.300 -0.093 0.000 1.019 194 V CB -1.076 30.686 31.823 -0.101 0.000 0.657 194 V HN 0.431 nan 8.190 nan 0.000 0.465 195 S N 0.633 116.306 115.700 -0.045 0.000 2.594 195 S HA 0.391 4.861 4.470 0.000 0.000 0.296 195 S C -0.974 173.631 174.600 0.008 0.000 1.124 195 S CA -0.345 57.843 58.200 -0.020 0.000 1.011 195 S CB 1.249 64.436 63.200 -0.022 0.000 1.016 195 S HN 0.708 nan 8.310 nan 0.000 0.485 196 D N 2.669 123.081 120.400 0.020 0.000 7.932 196 D HA -0.252 4.389 4.640 0.000 0.000 0.126 196 D C 0.785 177.168 176.300 0.138 0.000 1.199 196 D CA 1.770 55.803 54.000 0.055 0.000 0.846 196 D CB -0.337 40.491 40.800 0.048 0.000 1.666 196 D HN 0.840 nan 8.370 nan 0.000 0.958 197 H N 0.979 120.046 119.070 -0.005 0.000 3.829 197 H HA -0.155 4.402 4.556 0.001 0.000 0.153 197 H C -0.754 174.565 175.328 -0.015 0.000 0.816 197 H CA 1.230 57.279 56.048 0.001 0.000 1.249 197 H CB -0.778 28.984 29.762 -0.001 0.000 0.854 197 H HN 0.668 nan 8.280 nan 0.000 0.467 198 E N 0.016 120.259 120.200 0.072 0.000 2.227 198 E HA 0.767 5.117 4.350 0.000 0.000 0.268 198 E C -0.556 175.994 176.600 -0.083 0.000 0.907 198 E CA -0.155 56.245 56.400 -0.002 0.000 0.786 198 E CB 2.354 32.042 29.700 -0.021 0.000 1.191 198 E HN 0.356 nan 8.360 nan 0.000 0.411 199 A N 1.470 124.202 122.820 -0.147 0.000 2.515 199 A HA 0.603 4.923 4.320 0.000 0.000 0.298 199 A C -0.809 176.587 177.584 -0.314 0.000 1.059 199 A CA -0.621 51.249 52.037 -0.279 0.000 0.698 199 A CB 1.962 20.784 19.000 -0.296 0.000 1.289 199 A HN 0.427 nan 8.150 nan 0.000 0.404 200 T N 2.655 117.004 114.554 -0.341 0.000 2.771 200 T HA 0.578 4.928 4.350 0.000 0.000 0.281 200 T C -0.355 174.186 174.700 -0.265 0.000 0.982 200 T CA -0.222 61.721 62.100 -0.263 0.000 0.978 200 T CB 0.333 69.098 68.868 -0.172 0.000 0.930 200 T HN 0.725 nan 8.240 nan 0.000 0.447 201 L N 1.784 122.861 121.223 -0.244 0.000 2.343 201 L HA 0.739 5.079 4.340 0.000 0.000 0.278 201 L C -0.382 176.539 176.870 0.084 0.000 0.996 201 L CA -1.103 53.654 54.840 -0.139 0.000 0.831 201 L CB 1.395 43.361 42.059 -0.155 0.000 1.232 201 L HN 0.342 nan 8.230 nan 0.000 0.413 202 R N 2.507 123.046 120.500 0.064 0.000 2.407 202 R HA 0.494 4.834 4.340 0.000 0.000 0.303 202 R C -1.050 175.271 176.300 0.035 0.000 0.981 202 R CA -0.542 55.544 56.100 -0.023 0.000 0.905 202 R CB 2.149 32.116 30.300 -0.556 0.000 1.099 202 R HN 0.759 nan 8.270 nan 0.000 0.459 203 c N 5.207 123.821 118.600 0.024 0.000 2.225 203 c HA 0.432 5.002 4.570 0.000 0.000 0.323 203 c C -0.754 173.301 174.090 -0.058 0.000 1.164 203 c CA -0.935 55.366 56.329 -0.047 0.000 1.565 203 c CB -0.943 41.383 42.510 -0.307 0.000 2.124 203 c HN 0.760 nan 8.230 nan 0.000 0.461 204 W N 4.222 125.458 121.300 -0.107 0.000 2.316 204 W HA 0.568 5.228 4.660 0.001 0.000 0.321 204 W C 0.179 176.772 176.519 0.123 0.000 1.203 204 W CA -0.448 56.910 57.345 0.021 0.000 1.214 204 W CB 0.931 30.311 29.460 -0.134 0.000 1.169 204 W HN 0.828 nan 8.180 nan 0.000 0.561 205 A N 4.006 127.108 122.820 0.470 0.000 2.569 205 A HA 0.748 5.069 4.320 0.000 0.000 0.282 205 A C -1.438 176.539 177.584 0.655 0.000 1.165 205 A CA -0.491 51.804 52.037 0.429 0.000 0.747 205 A CB 0.042 19.161 19.000 0.198 0.000 1.215 205 A HN 0.527 nan 8.150 nan 0.000 0.431 206 L N 0.681 122.218 121.223 0.524 0.000 2.256 206 L HA 0.884 5.224 4.340 0.000 0.000 0.261 206 L C 1.340 178.331 176.870 0.201 0.000 1.022 206 L CA 0.153 55.185 54.840 0.320 0.000 0.828 206 L CB 0.893 43.105 42.059 0.255 0.000 1.374 206 L HN 1.220 nan 8.230 nan 0.000 0.436 207 G N 0.317 109.102 108.800 -0.024 0.000 2.395 207 G HA2 -0.270 3.690 3.960 0.000 0.000 0.300 207 G HA3 -0.270 3.690 3.960 0.000 0.000 0.300 207 G C -0.275 174.677 174.900 0.086 0.000 0.998 207 G CA 0.997 46.089 45.100 -0.015 0.000 1.046 207 G HN 0.575 nan 8.290 nan 0.000 0.513 208 F N -2.152 117.902 119.950 0.174 0.000 2.585 208 F HA 0.934 5.462 4.527 0.000 0.000 0.350 208 F C -0.333 175.712 175.800 0.409 0.000 1.074 208 F CA -3.188 54.910 58.000 0.165 0.000 1.032 208 F CB 1.266 40.161 39.000 -0.175 0.000 1.330 208 F HN 0.339 nan 8.300 nan 0.000 0.495 209 Y N 0.787 121.494 120.300 0.679 0.000 2.457 209 Y HA 0.428 4.978 4.550 0.001 0.000 0.322 209 Y C -3.133 173.083 175.900 0.526 0.000 1.218 209 Y CA -2.458 55.989 58.100 0.579 0.000 1.116 209 Y CB 1.494 40.200 38.460 0.411 0.000 1.335 209 Y HN 0.544 nan 8.280 nan 0.000 0.452 210 P HA 0.155 nan 4.420 nan 0.000 0.274 210 P C -0.002 177.252 177.300 -0.077 0.000 1.264 210 P CA 0.764 63.562 63.100 -0.503 0.000 0.795 210 P CB 0.717 32.182 31.700 -0.392 0.000 1.064 211 A N -0.925 121.570 122.820 -0.541 0.000 2.119 211 A HA -0.077 4.243 4.320 0.000 0.000 0.217 211 A C 1.117 178.622 177.584 -0.131 0.000 1.153 211 A CA 0.777 52.445 52.037 -0.614 0.000 0.692 211 A CB -0.932 17.229 19.000 -1.400 0.000 0.799 211 A HN 0.538 nan 8.150 nan 0.000 0.458 212 E N 0.469 120.603 120.200 -0.109 0.000 2.406 212 E HA 0.414 4.764 4.350 0.000 0.000 0.258 212 E C -0.542 176.068 176.600 0.015 0.000 1.043 212 E CA 0.383 56.750 56.400 -0.055 0.000 0.929 212 E CB -0.150 29.512 29.700 -0.063 0.000 0.969 212 E HN 0.444 nan 8.360 nan 0.000 0.462 213 I N 2.760 123.290 120.570 -0.065 0.000 3.181 213 I HA 0.420 4.590 4.170 0.000 0.000 0.311 213 I C -1.268 174.778 176.117 -0.119 0.000 1.287 213 I CA -0.535 60.682 61.300 -0.138 0.000 0.958 213 I CB 2.405 40.083 38.000 -0.537 0.000 1.294 213 I HN 0.402 nan 8.210 nan 0.000 0.467 214 T N 5.246 119.730 114.554 -0.117 0.000 2.928 214 T HA 0.564 4.915 4.350 0.000 0.000 0.296 214 T C -1.031 173.612 174.700 -0.095 0.000 1.000 214 T CA -0.389 61.659 62.100 -0.086 0.000 0.989 214 T CB 1.339 70.177 68.868 -0.050 0.000 1.005 214 T HN 0.265 nan 8.240 nan 0.000 0.442 215 L N 3.138 124.303 121.223 -0.097 0.000 2.356 215 L HA 0.698 5.038 4.340 0.000 0.000 0.277 215 L C -0.179 176.629 176.870 -0.104 0.000 0.996 215 L CA -0.680 54.087 54.840 -0.122 0.000 0.822 215 L CB 2.144 44.116 42.059 -0.145 0.000 1.256 215 L HN 0.627 nan 8.230 nan 0.000 0.413 216 T N 0.015 114.505 114.554 -0.107 0.000 2.906 216 T HA 0.441 4.792 4.350 0.000 0.000 0.295 216 T C -1.390 173.295 174.700 -0.025 0.000 1.061 216 T CA -0.566 61.522 62.100 -0.021 0.000 1.000 216 T CB 1.761 70.651 68.868 0.038 0.000 1.103 216 T HN 0.383 nan 8.240 nan 0.000 0.486 217 W N 1.594 122.994 121.300 0.167 0.000 2.532 217 W HA 0.521 5.181 4.660 0.000 0.000 0.321 217 W C -0.200 176.455 176.519 0.227 0.000 1.037 217 W CA -0.627 56.852 57.345 0.224 0.000 1.220 217 W CB 1.470 31.047 29.460 0.195 0.000 1.361 217 W HN 0.388 nan 8.180 nan 0.000 0.468 218 Q N 3.130 123.364 119.800 0.724 0.000 2.304 218 Q HA 0.166 4.507 4.340 0.000 0.000 0.270 218 Q C -1.465 174.759 176.000 0.374 0.000 1.035 218 Q CA -0.969 55.087 55.803 0.422 0.000 0.781 218 Q CB 2.642 31.523 28.738 0.239 0.000 1.261 218 Q HN 0.477 nan 8.270 nan 0.000 0.444 219 W N 5.013 126.286 121.300 -0.046 0.000 2.294 219 W HA 0.252 4.912 4.660 0.000 0.000 0.314 219 W C -0.439 175.945 176.519 -0.225 0.000 1.044 219 W CA -0.330 56.776 57.345 -0.399 0.000 1.284 219 W CB 0.485 29.571 29.460 -0.623 0.000 1.231 219 W HN 0.739 nan 8.180 nan 0.000 0.419 220 D N 3.824 123.973 120.400 -0.419 0.000 3.079 220 D HA -0.194 4.446 4.640 0.000 0.000 0.214 220 D C 1.192 177.355 176.300 -0.228 0.000 1.145 220 D CA 2.313 56.050 54.000 -0.438 0.000 0.958 220 D CB -1.332 38.982 40.800 -0.811 0.000 1.117 220 D HN 1.176 nan 8.370 nan 0.000 0.416 221 G N 0.639 109.383 108.800 -0.092 0.000 2.148 221 G HA2 -0.279 3.682 3.960 0.000 0.000 0.203 221 G HA3 -0.279 3.682 3.960 0.000 0.000 0.203 221 G C -0.084 174.791 174.900 -0.042 0.000 0.993 221 G CA 0.420 45.495 45.100 -0.041 0.000 0.661 221 G HN 0.565 nan 8.290 nan 0.000 0.518 222 E N 0.884 121.072 120.200 -0.020 0.000 2.176 222 E HA 0.487 4.838 4.350 0.000 0.000 0.267 222 E C -0.630 176.035 176.600 0.109 0.000 0.893 222 E CA -0.823 55.594 56.400 0.028 0.000 0.761 222 E CB 0.764 30.479 29.700 0.025 0.000 1.133 222 E HN 0.215 nan 8.360 nan 0.000 0.409 223 D N 3.565 124.011 120.400 0.075 0.000 2.531 223 D HA -0.062 4.578 4.640 0.000 0.000 0.239 223 D C 0.336 176.726 176.300 0.150 0.000 1.144 223 D CA 0.602 54.662 54.000 0.101 0.000 0.869 223 D CB 0.763 41.595 40.800 0.052 0.000 1.160 223 D HN 0.350 nan 8.370 nan 0.000 0.484 224 Q N 1.753 121.674 119.800 0.200 0.000 2.222 224 Q HA 0.004 4.344 4.340 0.000 0.000 0.206 224 Q C 1.282 177.372 176.000 0.150 0.000 0.877 224 Q CA 0.073 55.992 55.803 0.194 0.000 0.958 224 Q CB 0.286 29.177 28.738 0.256 0.000 1.075 224 Q HN 0.552 nan 8.270 nan 0.000 0.483 225 T N 1.535 116.163 114.554 0.122 0.000 2.824 225 T HA -0.258 4.092 4.350 0.000 0.000 0.259 225 T C 1.563 176.306 174.700 0.072 0.000 1.024 225 T CA 1.780 63.932 62.100 0.087 0.000 1.164 225 T CB 0.052 68.954 68.868 0.057 0.000 0.836 225 T HN 0.311 nan 8.240 nan 0.000 0.485 226 Q N 0.833 120.672 119.800 0.065 0.000 2.172 226 Q HA -0.012 4.329 4.340 0.000 0.000 0.200 226 Q C 1.255 177.277 176.000 0.037 0.000 0.964 226 Q CA 1.348 57.177 55.803 0.043 0.000 0.855 226 Q CB -0.270 28.489 28.738 0.034 0.000 0.918 226 Q HN 0.702 nan 8.270 nan 0.000 0.444 227 D N -0.523 119.906 120.400 0.048 0.000 2.440 227 D HA 0.055 4.696 4.640 0.000 0.000 0.216 227 D C -0.570 175.765 176.300 0.059 0.000 1.150 227 D CA 0.012 54.029 54.000 0.028 0.000 0.832 227 D CB 0.544 41.336 40.800 -0.013 0.000 0.992 227 D HN -0.087 nan 8.370 nan 0.000 0.502 228 T N 1.266 115.892 114.554 0.120 0.000 2.738 228 T HA 0.099 4.449 4.350 0.000 0.000 0.294 228 T C 0.004 174.791 174.700 0.145 0.000 0.914 228 T CA -0.362 61.866 62.100 0.214 0.000 1.052 228 T CB 1.125 70.156 68.868 0.273 0.000 0.897 228 T HN -0.014 nan 8.240 nan 0.000 0.522 229 E N 4.424 124.716 120.200 0.153 0.000 2.167 229 E HA 0.415 4.765 4.350 0.000 0.000 0.284 229 E C -0.745 175.908 176.600 0.087 0.000 1.016 229 E CA -0.598 55.862 56.400 0.100 0.000 0.817 229 E CB 0.627 30.394 29.700 0.111 0.000 1.080 229 E HN 0.709 nan 8.360 nan 0.000 0.397 230 L N 2.067 123.237 121.223 -0.088 0.000 2.455 230 L HA 0.621 4.961 4.340 0.000 0.000 0.264 230 L C -0.381 176.195 176.870 -0.490 0.000 0.968 230 L CA -1.205 53.443 54.840 -0.320 0.000 0.827 230 L CB 1.545 43.491 42.059 -0.188 0.000 1.317 230 L HN 0.153 nan 8.230 nan 0.000 0.407 231 V N -0.870 118.500 119.914 -0.907 0.000 2.785 231 V HA 0.475 4.595 4.120 0.000 0.000 0.300 231 V C 0.307 176.147 176.094 -0.423 0.000 1.062 231 V CA -0.528 61.367 62.300 -0.675 0.000 1.029 231 V CB 1.075 32.377 31.823 -0.869 0.000 1.024 231 V HN 0.934 nan 8.190 nan 0.000 0.477 232 E N 1.619 121.668 120.200 -0.252 0.000 2.415 232 E HA 0.184 4.534 4.350 0.000 0.000 0.262 232 E C 0.111 176.641 176.600 -0.117 0.000 1.038 232 E CA 0.014 56.322 56.400 -0.153 0.000 0.921 232 E CB 0.392 30.031 29.700 -0.101 0.000 0.950 232 E HN 0.868 nan 8.360 nan 0.000 0.438 233 T N 4.135 118.653 114.554 -0.059 0.000 2.831 233 T HA 0.104 4.454 4.350 0.000 0.000 0.291 233 T C -0.142 174.605 174.700 0.079 0.000 0.981 233 T CA -0.243 61.872 62.100 0.026 0.000 1.174 233 T CB -0.019 68.872 68.868 0.038 0.000 0.929 233 T HN 0.302 nan 8.240 nan 0.000 0.532 234 R N 3.305 123.874 120.500 0.115 0.000 2.832 234 R HA 0.651 4.991 4.340 0.000 0.000 0.271 234 R C -3.095 173.296 176.300 0.152 0.000 0.996 234 R CA -3.071 53.103 56.100 0.123 0.000 0.977 234 R CB -0.465 29.874 30.300 0.065 0.000 1.168 234 R HN 0.255 nan 8.270 nan 0.000 0.482 235 P HA 0.100 nan 4.420 nan 0.000 0.281 235 P C -0.199 176.991 177.300 -0.185 0.000 1.252 235 P CA -0.276 62.682 63.100 -0.236 0.000 0.778 235 P CB 1.559 33.126 31.700 -0.223 0.000 0.895 236 A N 3.709 126.373 122.820 -0.260 0.000 2.070 236 A HA 0.117 4.437 4.320 0.000 0.000 0.220 236 A C 1.695 179.207 177.584 -0.120 0.000 1.159 236 A CA 1.490 53.441 52.037 -0.143 0.000 0.656 236 A CB -1.465 17.443 19.000 -0.153 0.000 0.800 236 A HN 0.744 nan 8.150 nan 0.000 0.453 237 G N -0.695 108.007 108.800 -0.163 0.000 2.141 237 G HA2 -0.222 3.738 3.960 0.000 0.000 0.231 237 G HA3 -0.222 3.738 3.960 0.000 0.000 0.231 237 G C 0.075 174.913 174.900 -0.104 0.000 0.984 237 G CA 0.752 45.785 45.100 -0.112 0.000 0.660 237 G HN 1.070 nan 8.290 nan 0.000 0.525 238 D N -1.258 119.064 120.400 -0.130 0.000 2.785 238 D HA 0.409 5.049 4.640 0.000 0.000 0.324 238 D C 1.352 177.590 176.300 -0.104 0.000 1.523 238 D CA 0.534 54.476 54.000 -0.096 0.000 0.789 238 D CB -0.156 40.601 40.800 -0.072 0.000 1.171 238 D HN 1.468 nan 8.370 nan 0.000 0.447 239 G N 0.769 109.479 108.800 -0.151 0.000 2.241 239 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 239 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 239 G C 0.555 175.362 174.900 -0.155 0.000 0.998 239 G CA 0.634 45.671 45.100 -0.106 0.000 0.621 239 G HN 0.842 nan 8.290 nan 0.000 0.519 240 T N -1.323 113.083 114.554 -0.247 0.000 2.937 240 T HA 0.816 5.166 4.350 0.000 0.000 0.283 240 T C -0.078 174.272 174.700 -0.583 0.000 1.012 240 T CA -0.698 61.282 62.100 -0.201 0.000 0.997 240 T CB 2.180 70.998 68.868 -0.084 0.000 1.136 240 T HN 0.402 nan 8.240 nan 0.000 0.551 241 F N -0.541 119.137 119.950 -0.453 0.000 2.661 241 F HA 0.680 5.208 4.527 0.001 0.000 0.347 241 F C 0.551 175.872 175.800 -0.798 0.000 1.086 241 F CA -1.039 56.602 58.000 -0.599 0.000 1.016 241 F CB 2.007 40.663 39.000 -0.572 0.000 1.368 241 F HN 0.574 nan 8.300 nan 0.000 0.505 242 Q N 0.348 120.051 119.800 -0.163 0.000 2.605 242 Q HA 0.679 5.019 4.340 0.000 0.000 0.296 242 Q C -1.503 174.645 176.000 0.247 0.000 1.056 242 Q CA -1.302 54.548 55.803 0.078 0.000 0.778 242 Q CB 3.742 32.598 28.738 0.198 0.000 1.497 242 Q HN 0.555 nan 8.270 nan 0.000 0.443 243 K N 0.570 121.161 120.400 0.318 0.000 2.927 243 K HA 0.240 4.560 4.320 0.000 0.000 0.305 243 K C -2.279 174.396 176.600 0.125 0.000 1.129 243 K CA -0.515 55.836 56.287 0.106 0.000 0.898 243 K CB 1.012 33.588 32.500 0.126 0.000 1.401 243 K HN 0.757 nan 8.250 nan 0.000 0.372 244 W N 1.011 122.223 121.300 -0.147 0.000 3.363 244 W HA 0.763 5.423 4.660 0.000 0.000 0.306 244 W C -1.972 174.400 176.519 -0.245 0.000 1.253 244 W CA -0.772 56.378 57.345 -0.325 0.000 1.195 244 W CB 1.034 29.986 29.460 -0.846 0.000 1.366 244 W HN 0.735 nan 8.180 nan 0.000 0.551 245 A N 1.562 124.514 122.820 0.220 0.000 2.374 245 A HA 1.004 5.324 4.320 0.000 0.000 0.317 245 A C -1.148 176.766 177.584 0.550 0.000 1.094 245 A CA -0.379 51.816 52.037 0.263 0.000 0.765 245 A CB 1.557 20.583 19.000 0.043 0.000 1.268 245 A HN 1.545 nan 8.150 nan 0.000 0.438 246 A N 0.342 123.511 122.820 0.582 0.000 2.572 246 A HA 0.826 5.146 4.320 0.000 0.000 0.295 246 A C -0.777 176.905 177.584 0.163 0.000 1.072 246 A CA -0.033 52.269 52.037 0.441 0.000 0.691 246 A CB 1.428 20.550 19.000 0.203 0.000 1.291 246 A HN 2.295 nan 8.150 nan 0.000 0.404 247 V N -0.587 119.215 119.914 -0.187 0.000 2.971 247 V HA 0.838 4.958 4.120 0.000 0.000 0.309 247 V C -0.067 175.804 176.094 -0.372 0.000 1.130 247 V CA -0.751 61.359 62.300 -0.316 0.000 0.964 247 V CB 0.920 32.408 31.823 -0.559 0.000 1.029 247 V HN 1.552 nan 8.190 nan 0.000 0.427 248 V N 1.649 121.392 119.914 -0.284 0.000 2.732 248 V HA 0.894 5.014 4.120 0.000 0.000 0.297 248 V C 0.068 175.923 176.094 -0.398 0.000 1.060 248 V CA -0.271 61.860 62.300 -0.282 0.000 1.038 248 V CB 1.002 32.716 31.823 -0.182 0.000 1.003 248 V HN 0.939 nan 8.190 nan 0.000 0.481 249 V N 3.405 123.087 119.914 -0.386 0.000 3.087 249 V HA 0.478 4.599 4.120 0.000 0.000 0.306 249 V C -2.767 173.214 176.094 -0.189 0.000 1.187 249 V CA -1.670 60.357 62.300 -0.455 0.000 0.999 249 V CB 2.713 34.021 31.823 -0.858 0.000 1.049 249 V HN 0.812 nan 8.190 nan 0.000 0.431 250 P HA 0.299 nan 4.420 nan 0.000 0.282 250 P C -0.227 177.109 177.300 0.061 0.000 1.274 250 P CA 0.064 63.222 63.100 0.096 0.000 0.770 250 P CB 0.675 32.479 31.700 0.173 0.000 0.867 251 S N 2.443 118.134 115.700 -0.015 0.000 2.525 251 S HA 0.143 4.614 4.470 0.000 0.000 0.282 251 S C 1.753 176.354 174.600 0.002 0.000 1.324 251 S CA 1.386 59.566 58.200 -0.034 0.000 1.025 251 S CB -0.549 62.550 63.200 -0.169 0.000 0.820 251 S HN 0.911 nan 8.310 nan 0.000 0.514 252 G N 1.798 110.631 108.800 0.055 0.000 4.148 252 G HA2 -0.359 3.601 3.960 0.000 0.000 0.221 252 G HA3 -0.359 3.601 3.960 0.000 0.000 0.221 252 G C 0.507 175.477 174.900 0.117 0.000 1.373 252 G CA 0.556 45.693 45.100 0.062 0.000 0.940 252 G HN 0.742 nan 8.290 nan 0.000 0.610 253 E N 1.767 122.061 120.200 0.156 0.000 2.482 253 E HA 0.192 4.542 4.350 0.000 0.000 0.200 253 E C 1.803 178.609 176.600 0.343 0.000 1.147 253 E CA 0.595 57.141 56.400 0.243 0.000 0.912 253 E CB -0.085 29.794 29.700 0.298 0.000 0.938 253 E HN 0.757 nan 8.360 nan 0.000 0.519 254 E N 0.963 121.324 120.200 0.268 0.000 2.033 254 E HA -0.221 4.130 4.350 0.000 0.000 0.199 254 E C 1.689 178.527 176.600 0.397 0.000 1.011 254 E CA 0.967 57.552 56.400 0.307 0.000 0.815 254 E CB -0.009 29.916 29.700 0.375 0.000 0.755 254 E HN 0.136 nan 8.360 nan 0.000 0.451 255 Q N 0.285 120.253 119.800 0.278 0.000 2.592 255 Q HA -0.173 4.168 4.340 0.000 0.000 0.219 255 Q C 1.581 177.724 176.000 0.239 0.000 0.984 255 Q CA 1.040 56.978 55.803 0.225 0.000 0.911 255 Q CB -0.152 28.652 28.738 0.110 0.000 0.962 255 Q HN 0.280 nan 8.270 nan 0.000 0.532 256 R N -1.169 119.520 120.500 0.315 0.000 2.210 256 R HA 0.013 4.353 4.340 0.000 0.000 0.203 256 R C -0.077 176.317 176.300 0.157 0.000 1.010 256 R CA 0.175 56.382 56.100 0.178 0.000 1.008 256 R CB 0.384 30.773 30.300 0.147 0.000 0.923 256 R HN 0.123 nan 8.270 nan 0.000 0.469 257 Y N 0.962 121.426 120.300 0.273 0.000 2.350 257 Y HA 0.183 4.733 4.550 0.000 0.000 0.340 257 Y C 0.597 176.769 175.900 0.452 0.000 1.006 257 Y CA -0.797 57.472 58.100 0.280 0.000 1.166 257 Y CB 1.255 39.684 38.460 -0.051 0.000 1.168 257 Y HN -0.100 nan 8.280 nan 0.000 0.502 258 T N -0.104 114.880 114.554 0.717 0.000 2.885 258 T HA 0.515 4.865 4.350 0.000 0.000 0.285 258 T C -0.541 174.506 174.700 0.577 0.000 1.019 258 T CA -0.892 61.571 62.100 0.605 0.000 1.010 258 T CB 1.374 70.432 68.868 0.316 0.000 1.022 258 T HN 0.759 nan 8.240 nan 0.000 0.466 259 c N 3.433 122.003 118.600 -0.049 0.000 2.370 259 c HA 0.629 5.199 4.570 0.000 0.000 0.354 259 c C -0.528 173.222 174.090 -0.566 0.000 1.218 259 c CA -0.338 55.597 56.329 -0.657 0.000 2.154 259 c CB -0.398 41.590 42.510 -0.870 0.000 2.391 259 c HN 1.009 nan 8.230 nan 0.000 0.540 260 H N 3.759 122.674 119.070 -0.259 0.000 2.658 260 H HA 0.482 5.038 4.556 0.001 0.000 0.337 260 H C -0.948 174.298 175.328 -0.136 0.000 1.009 260 H CA -0.243 55.729 56.048 -0.126 0.000 1.231 260 H CB 1.794 31.521 29.762 -0.057 0.000 1.508 260 H HN 0.531 nan 8.280 nan 0.000 0.517 261 V N 3.880 123.768 119.914 -0.044 0.000 2.513 261 V HA 0.286 4.406 4.120 0.000 0.000 0.299 261 V C -0.197 175.890 176.094 -0.011 0.000 1.035 261 V CA -0.741 61.528 62.300 -0.053 0.000 0.889 261 V CB 2.071 33.855 31.823 -0.065 0.000 0.988 261 V HN 0.718 nan 8.190 nan 0.000 0.440 262 Q N 3.112 122.900 119.800 -0.021 0.000 2.303 262 Q HA 0.540 4.881 4.340 0.000 0.000 0.267 262 Q C -1.341 174.676 176.000 0.028 0.000 1.011 262 Q CA -0.540 55.267 55.803 0.007 0.000 0.740 262 Q CB 2.494 31.232 28.738 0.000 0.000 1.250 262 Q HN 0.874 nan 8.270 nan 0.000 0.458 263 H N 0.320 119.342 119.070 -0.080 0.000 2.949 263 H HA 0.212 4.768 4.556 0.000 0.000 0.356 263 H C 0.096 175.412 175.328 -0.019 0.000 1.212 263 H CA -0.609 55.382 56.048 -0.094 0.000 1.136 263 H CB 1.923 31.604 29.762 -0.135 0.000 1.869 263 H HN 0.597 nan 8.280 nan 0.000 0.556 264 E N 0.833 120.619 120.200 -0.689 0.000 2.216 264 E HA -0.016 4.334 4.350 0.000 0.000 0.192 264 E C 1.496 177.970 176.600 -0.208 0.000 0.988 264 E CA 0.884 57.053 56.400 -0.384 0.000 0.834 264 E CB -0.234 29.244 29.700 -0.370 0.000 0.772 264 E HN 0.825 nan 8.360 nan 0.000 0.479 265 G N 0.370 109.056 108.800 -0.191 0.000 2.534 265 G HA2 -0.065 3.895 3.960 0.000 0.000 0.217 265 G HA3 -0.065 3.895 3.960 0.000 0.000 0.217 265 G C 0.376 175.397 174.900 0.202 0.000 1.128 265 G CA 0.019 45.207 45.100 0.145 0.000 0.784 265 G HN 0.027 nan 8.290 nan 0.000 0.542 266 L N 1.851 123.160 121.223 0.142 0.000 2.265 266 L HA 0.331 4.671 4.340 0.000 0.000 0.288 266 L C -0.595 176.306 176.870 0.052 0.000 1.058 266 L CA -2.101 52.800 54.840 0.102 0.000 0.809 266 L CB 1.780 43.895 42.059 0.092 0.000 1.179 266 L HN -0.079 nan 8.230 nan 0.000 0.429 267 P HA -0.089 nan 4.420 nan 0.000 0.216 267 P C -0.304 177.008 177.300 0.020 0.000 1.153 267 P CA 1.014 64.131 63.100 0.029 0.000 0.844 267 P CB 0.677 32.394 31.700 0.028 0.000 0.787 268 E N -0.088 120.125 120.200 0.021 0.000 2.266 268 E HA 0.425 4.775 4.350 0.000 0.000 0.268 268 E C -2.672 173.943 176.600 0.024 0.000 0.879 268 E CA -2.772 53.640 56.400 0.020 0.000 0.762 268 E CB 1.469 31.180 29.700 0.017 0.000 1.199 268 E HN -0.001 nan 8.360 nan 0.000 0.422 269 P HA -0.048 nan 4.420 nan 0.000 0.265 269 P C -0.773 176.545 177.300 0.031 0.000 1.187 269 P CA 0.331 63.454 63.100 0.039 0.000 0.766 269 P CB 0.488 32.223 31.700 0.058 0.000 0.820 270 L N 3.007 124.235 121.223 0.009 0.000 2.292 270 L HA 0.321 4.661 4.340 0.000 0.000 0.284 270 L C 0.244 177.048 176.870 -0.110 0.000 1.065 270 L CA 0.000 54.823 54.840 -0.029 0.000 0.806 270 L CB 1.117 43.161 42.059 -0.026 0.000 1.175 270 L HN 0.346 nan 8.230 nan 0.000 0.431 271 T N 5.369 119.836 114.554 -0.144 0.000 2.807 271 T HA 0.689 5.039 4.350 0.000 0.000 0.279 271 T C -0.665 173.932 174.700 -0.172 0.000 0.993 271 T CA -0.436 61.466 62.100 -0.330 0.000 0.970 271 T CB 1.302 70.038 68.868 -0.220 0.000 0.950 271 T HN 0.453 nan 8.240 nan 0.000 0.441 272 L N 0.665 121.787 121.223 -0.170 0.000 2.549 272 L HA 0.765 5.105 4.340 0.000 0.000 0.259 272 L C -0.721 176.208 176.870 0.099 0.000 0.934 272 L CA -1.301 53.532 54.840 -0.012 0.000 0.865 272 L CB 1.869 43.938 42.059 0.016 0.000 1.352 272 L HN 0.378 nan 8.230 nan 0.000 0.410 273 R N 0.494 121.099 120.500 0.175 0.000 2.867 273 R HA 0.522 4.862 4.340 0.000 0.000 0.227 273 R C -1.301 175.211 176.300 0.355 0.000 1.372 273 R CA -0.688 55.595 56.100 0.304 0.000 1.083 273 R CB 0.944 31.390 30.300 0.244 0.000 1.596 273 R HN 0.740 nan 8.270 nan 0.000 0.522 274 W N 1.631 123.037 121.300 0.178 0.000 2.251 274 W HA 0.158 4.818 4.660 0.000 0.000 0.329 274 W C -0.831 175.733 176.519 0.075 0.000 1.234 274 W CA -0.713 56.711 57.345 0.131 0.000 1.228 274 W CB 0.633 30.160 29.460 0.112 0.000 1.135 274 W HN 0.428 nan 8.180 nan 0.000 0.576 275 E N 5.785 125.926 120.200 -0.097 0.000 2.376 275 E HA 0.162 4.513 4.350 0.000 0.000 0.236 275 E C -2.038 174.237 176.600 -0.541 0.000 0.962 275 E CA -1.713 54.511 56.400 -0.293 0.000 0.768 275 E CB 0.694 30.367 29.700 -0.045 0.000 1.236 275 E HN 0.189 nan 8.360 nan 0.000 0.431 276 P HA -0.184 nan 4.420 nan 0.000 0.272 276 P C 0.405 177.489 177.300 -0.360 0.000 1.424 276 P CA 0.827 63.332 63.100 -0.992 0.000 0.786 276 P CB -0.235 30.790 31.700 -1.125 0.000 1.661 277 S N -0.988 114.609 115.700 -0.171 0.000 4.155 277 S HA -0.248 4.222 4.470 0.000 0.000 0.576 277 S C 0.381 174.926 174.600 -0.091 0.000 1.870 277 S CA 1.679 59.835 58.200 -0.072 0.000 4.248 277 S CB -1.574 61.610 63.200 -0.027 0.000 0.215 277 S HN 0.655 nan 8.310 nan 0.000 0.460 278 S N 0.000 115.649 115.700 -0.084 0.000 2.498 278 S HA 0.000 4.470 4.470 0.000 0.000 0.327 278 S CA 0.000 58.156 58.200 -0.074 0.000 1.107 278 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 278 S HN 0.000 nan 8.310 nan 0.000 0.517