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 1juh_1_C DATA FIRST_RESID 5 DATA SEQUENCE LIVEDAPDHV RPYVIRHYSH ARAVTVDTQL YRFYVTGPSS GYAFTLMGTN DATA SEQUENCE APHSDALGVL PHIHQKHYEN FYCNKGSFQL WAQSGNETQQ TRVLSSGDYG DATA SEQUENCE SVPRNVTHTF QIQDPDTEMT GVIVPGGFED LFYYLGTNAT DTTHTPYIPS DATA SEQUENCE XXXXXXXXXX XXSTISTLQS FDVYAELSFT PRTDTVNGTA PANTVWHTGA DATA SEQUENCE NALASTAGDP YFIANGWGPK YLNSQYGYQI VAPFVTATQA QDTNYTLSTI DATA SEQUENCE SMSTTPSTVT VPTWSFPGAC AFQVQEGRVV VQIGDYAATE LGSGDVAFIP DATA SEQUENCE GGVEFKYYSE AYFSKVLFVS SGSDGLDQNL VNGGEEWSSV SFPADW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.865 176.870 -0.008 0.000 1.165 5 L CA 0.000 54.813 54.840 -0.044 0.000 0.813 5 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 6 I N 2.095 122.693 120.570 0.047 0.000 2.441 6 I HA 0.459 4.629 4.170 0.000 0.000 0.287 6 I C -0.108 176.044 176.117 0.059 0.000 1.049 6 I CA -0.490 60.842 61.300 0.052 0.000 1.381 6 I CB 1.282 39.309 38.000 0.045 0.000 1.409 6 I HN 0.035 nan 8.210 nan 0.000 0.523 7 V N 2.925 122.878 119.914 0.065 0.000 3.040 7 V HA 0.515 4.635 4.120 0.000 0.000 0.312 7 V C 0.212 176.343 176.094 0.062 0.000 1.115 7 V CA -0.644 61.675 62.300 0.031 0.000 0.998 7 V CB 2.162 33.944 31.823 -0.068 0.000 1.042 7 V HN 0.640 nan 8.190 nan 0.000 0.433 8 E N 0.986 121.225 120.200 0.066 0.000 2.340 8 E HA 0.213 4.563 4.350 0.000 0.000 0.194 8 E C -0.468 176.218 176.600 0.144 0.000 0.996 8 E CA 0.668 57.143 56.400 0.126 0.000 0.869 8 E CB 0.426 30.206 29.700 0.134 0.000 0.835 8 E HN 0.968 nan 8.360 nan 0.000 0.493 9 D N -0.651 119.789 120.400 0.067 0.000 2.732 9 D HA 0.449 5.089 4.640 0.000 0.000 0.229 9 D C -1.016 175.222 176.300 -0.103 0.000 1.152 9 D CA -0.540 53.488 54.000 0.048 0.000 0.854 9 D CB 1.841 42.687 40.800 0.077 0.000 1.590 9 D HN 0.008 nan 8.370 nan 0.000 0.468 10 A N 1.941 124.681 122.820 -0.133 0.000 2.540 10 A HA 0.372 4.692 4.320 0.000 0.000 0.239 10 A C -2.115 175.209 177.584 -0.434 0.000 1.061 10 A CA -0.576 51.214 52.037 -0.412 0.000 0.758 10 A CB -0.368 18.501 19.000 -0.218 0.000 0.991 10 A HN 0.343 nan 8.150 nan 0.000 0.502 11 P HA 0.055 nan 4.420 nan 0.000 0.269 11 P C -0.112 177.002 177.300 -0.311 0.000 1.217 11 P CA 0.135 62.954 63.100 -0.468 0.000 0.783 11 P CB 0.449 31.734 31.700 -0.691 0.000 0.898 12 D N -0.159 120.178 120.400 -0.105 0.000 2.336 12 D HA -0.009 4.631 4.640 0.000 0.000 0.228 12 D C 0.341 176.684 176.300 0.071 0.000 1.120 12 D CA 0.280 54.275 54.000 -0.009 0.000 0.839 12 D CB -0.555 40.277 40.800 0.052 0.000 0.932 12 D HN 0.519 nan 8.370 nan 0.000 0.509 13 H N -3.047 115.956 119.070 -0.111 0.000 2.967 13 H HA 0.378 4.934 4.556 0.000 0.000 0.318 13 H C -1.374 173.906 175.328 -0.080 0.000 1.375 13 H CA -1.033 54.969 56.048 -0.076 0.000 1.132 13 H CB 0.403 30.153 29.762 -0.020 0.000 1.848 13 H HN -0.224 nan 8.280 nan 0.000 0.524 14 V N 2.393 122.283 119.914 -0.039 0.000 2.508 14 V HA 0.354 4.475 4.120 0.000 0.000 0.281 14 V C 0.374 176.521 176.094 0.089 0.000 1.041 14 V CA 0.316 62.617 62.300 0.002 0.000 1.016 14 V CB 0.010 31.895 31.823 0.103 0.000 0.984 14 V HN 0.874 nan 8.190 nan 0.000 0.478 15 R N 4.008 124.593 120.500 0.142 0.000 2.753 15 R HA 0.508 4.848 4.340 0.000 0.000 0.272 15 R C -3.397 173.068 176.300 0.274 0.000 1.034 15 R CA -1.800 54.415 56.100 0.192 0.000 0.869 15 R CB 0.961 31.328 30.300 0.111 0.000 1.264 15 R HN 0.290 nan 8.270 nan 0.000 0.481 16 P HA 0.154 nan 4.420 nan 0.000 0.271 16 P C -1.579 175.658 177.300 -0.105 0.000 1.216 16 P CA 0.037 63.105 63.100 -0.054 0.000 0.776 16 P CB 0.176 31.764 31.700 -0.187 0.000 0.881 17 Y N -0.398 119.790 120.300 -0.186 0.000 2.677 17 Y HA 0.707 5.257 4.550 0.000 0.000 0.334 17 Y C -2.121 173.683 175.900 -0.161 0.000 1.196 17 Y CA -1.335 56.640 58.100 -0.209 0.000 1.059 17 Y CB 0.536 38.911 38.460 -0.142 0.000 1.315 17 Y HN 0.092 nan 8.280 nan 0.000 0.455 18 V N 3.323 123.254 119.914 0.027 0.000 2.638 18 V HA 0.541 4.661 4.120 0.000 0.000 0.306 18 V C -1.048 175.113 176.094 0.112 0.000 1.052 18 V CA -0.744 61.512 62.300 -0.074 0.000 0.885 18 V CB 1.929 33.686 31.823 -0.109 0.000 0.999 18 V HN 0.821 nan 8.190 nan 0.000 0.424 19 I N 4.896 125.518 120.570 0.085 0.000 2.436 19 I HA 0.589 4.759 4.170 0.000 0.000 0.289 19 I C 0.027 176.149 176.117 0.008 0.000 1.010 19 I CA -0.600 60.785 61.300 0.140 0.000 1.098 19 I CB 1.116 39.299 38.000 0.305 0.000 1.266 19 I HN 0.534 nan 8.210 nan 0.000 0.434 20 R N 5.275 125.800 120.500 0.042 0.000 2.641 20 R HA 0.143 4.483 4.340 0.000 0.000 0.269 20 R C -0.079 176.247 176.300 0.044 0.000 1.074 20 R CA -0.290 55.819 56.100 0.015 0.000 1.133 20 R CB 0.203 30.530 30.300 0.045 0.000 1.029 20 R HN 0.704 nan 8.270 nan 0.000 0.488 21 H N 1.810 120.779 119.070 -0.168 0.000 3.094 21 H HA -0.145 4.411 4.556 0.000 0.000 0.320 21 H C -0.011 175.306 175.328 -0.018 0.000 1.000 21 H CA 0.492 56.366 56.048 -0.291 0.000 1.413 21 H CB 0.195 29.724 29.762 -0.388 0.000 1.405 21 H HN 0.506 nan 8.280 nan 0.000 0.586 22 Y N 0.406 120.844 120.300 0.229 0.000 4.668 22 Y HA -0.310 4.240 4.550 0.000 0.000 0.234 22 Y C 0.904 176.965 175.900 0.268 0.000 1.056 22 Y CA 0.575 58.754 58.100 0.132 0.000 2.025 22 Y CB -2.302 36.127 38.460 -0.051 0.000 1.613 22 Y HN 0.400 nan 8.280 nan 0.000 0.653 23 S N -0.010 115.949 115.700 0.432 0.000 2.589 23 S HA -0.025 4.445 4.470 0.000 0.000 0.265 23 S C 1.572 176.390 174.600 0.363 0.000 1.342 23 S CA 0.025 58.472 58.200 0.412 0.000 1.005 23 S CB 0.513 63.902 63.200 0.316 0.000 0.909 23 S HN 0.617 nan 8.310 nan 0.000 0.555 24 H N 1.913 121.129 119.070 0.244 0.000 2.289 24 H HA -0.200 4.356 4.556 0.000 0.000 0.294 24 H C 1.295 176.655 175.328 0.054 0.000 1.095 24 H CA 1.612 57.706 56.048 0.076 0.000 1.256 24 H CB -0.491 29.292 29.762 0.035 0.000 1.359 24 H HN 0.873 nan 8.280 nan 0.000 0.487 25 A N 0.773 123.613 122.820 0.033 0.000 2.560 25 A HA -0.272 4.048 4.320 0.000 0.000 0.299 25 A C 0.875 178.420 177.584 -0.065 0.000 1.484 25 A CA 1.449 53.463 52.037 -0.039 0.000 0.749 25 A CB -2.241 16.640 19.000 -0.198 0.000 1.072 25 A HN 0.829 nan 8.150 nan 0.000 0.426 26 R N -3.472 116.981 120.500 -0.079 0.000 3.502 26 R HA -0.227 4.113 4.340 0.000 0.000 0.266 26 R C 0.654 176.954 176.300 0.001 0.000 1.077 26 R CA 0.731 56.833 56.100 0.003 0.000 0.718 26 R CB -2.317 28.084 30.300 0.168 0.000 1.120 26 R HN 2.146 nan 8.270 nan 0.000 0.457 27 A N 0.601 123.152 122.820 -0.448 0.000 2.587 27 A HA 0.285 4.605 4.320 0.000 0.000 0.235 27 A C 0.770 178.381 177.584 0.045 0.000 1.044 27 A CA 0.611 52.523 52.037 -0.208 0.000 0.754 27 A CB 0.257 19.060 19.000 -0.329 0.000 0.968 27 A HN 0.509 nan 8.150 nan 0.000 0.509 28 V N 0.224 120.249 119.914 0.185 0.000 3.078 28 V HA 0.938 5.058 4.120 0.000 0.000 0.311 28 V C -0.182 176.050 176.094 0.229 0.000 1.138 28 V CA -0.073 62.361 62.300 0.222 0.000 1.007 28 V CB 1.744 33.758 31.823 0.318 0.000 1.045 28 V HN 1.375 nan 8.190 nan 0.000 0.432 29 T N -0.237 114.427 114.554 0.183 0.000 2.885 29 T HA 0.817 5.167 4.350 0.000 0.000 0.285 29 T C -0.772 174.044 174.700 0.193 0.000 1.019 29 T CA -0.757 61.450 62.100 0.177 0.000 1.010 29 T CB 1.650 70.575 68.868 0.095 0.000 1.022 29 T HN 1.078 nan 8.240 nan 0.000 0.466 30 V N 3.703 123.761 119.914 0.241 0.000 2.380 30 V HA 0.360 4.480 4.120 0.000 0.000 0.286 30 V C -0.006 176.158 176.094 0.117 0.000 1.015 30 V CA -0.397 62.013 62.300 0.184 0.000 0.834 30 V CB 0.305 32.298 31.823 0.283 0.000 1.009 30 V HN 1.152 nan 8.190 nan 0.000 0.428 31 D N 3.035 123.469 120.400 0.057 0.000 3.845 31 D HA -0.281 4.359 4.640 0.000 0.000 0.144 31 D C 1.662 177.973 176.300 0.019 0.000 0.889 31 D CA 2.310 56.327 54.000 0.027 0.000 1.096 31 D CB -0.750 40.060 40.800 0.017 0.000 0.515 31 D HN 0.774 nan 8.370 nan 0.000 0.525 32 T N -1.376 113.171 114.554 -0.012 0.000 3.100 32 T HA 0.084 4.434 4.350 0.000 0.000 0.253 32 T C 0.881 175.511 174.700 -0.117 0.000 1.118 32 T CA 0.504 62.569 62.100 -0.058 0.000 1.058 32 T CB 0.037 68.842 68.868 -0.106 0.000 0.953 32 T HN 0.326 nan 8.240 nan 0.000 0.515 33 Q N 0.920 120.670 119.800 -0.084 0.000 2.261 33 Q HA 0.615 4.955 4.340 0.000 0.000 0.252 33 Q C -1.065 174.819 176.000 -0.193 0.000 0.915 33 Q CA -0.443 55.239 55.803 -0.202 0.000 0.915 33 Q CB 1.934 30.541 28.738 -0.218 0.000 1.204 33 Q HN 0.362 nan 8.270 nan 0.000 0.421 34 L N 3.232 124.287 121.223 -0.281 0.000 2.325 34 L HA 0.447 4.787 4.340 0.000 0.000 0.281 34 L C -1.657 174.994 176.870 -0.365 0.000 1.004 34 L CA -0.741 54.001 54.840 -0.164 0.000 0.823 34 L CB 0.751 42.792 42.059 -0.029 0.000 1.236 34 L HN 0.620 nan 8.230 nan 0.000 0.415 35 Y N 4.162 124.336 120.300 -0.209 0.000 2.360 35 Y HA 0.583 5.133 4.550 0.000 0.000 0.337 35 Y C -0.013 175.425 175.900 -0.771 0.000 1.039 35 Y CA -0.622 57.172 58.100 -0.510 0.000 1.109 35 Y CB 1.522 39.648 38.460 -0.556 0.000 1.201 35 Y HN 0.420 nan 8.280 nan 0.000 0.458 36 R N 2.643 122.622 120.500 -0.867 0.000 2.599 36 R HA 0.494 4.834 4.340 0.000 0.000 0.295 36 R C -1.836 173.675 176.300 -1.314 0.000 0.963 36 R CA -0.887 54.631 56.100 -0.970 0.000 0.883 36 R CB 1.487 31.297 30.300 -0.817 0.000 1.171 36 R HN 0.508 nan 8.270 nan 0.000 0.450 37 F N 3.051 122.776 119.950 -0.374 0.000 2.307 37 F HA 0.285 4.812 4.527 0.000 0.000 0.369 37 F C 0.391 176.089 175.800 -0.170 0.000 1.076 37 F CA -0.648 57.210 58.000 -0.236 0.000 1.149 37 F CB 0.372 39.317 39.000 -0.092 0.000 1.410 37 F HN 0.566 nan 8.300 nan 0.000 0.481 38 Y N 0.695 121.034 120.300 0.065 0.000 2.263 38 Y HA 0.064 4.615 4.550 0.000 0.000 0.292 38 Y C 0.919 176.905 175.900 0.144 0.000 1.130 38 Y CA 0.262 58.416 58.100 0.090 0.000 1.179 38 Y CB -0.118 38.366 38.460 0.040 0.000 0.998 38 Y HN 0.095 nan 8.280 nan 0.000 0.532 39 V N 0.639 120.705 119.914 0.253 0.000 2.577 39 V HA 0.433 4.554 4.120 0.000 0.000 0.303 39 V C -0.055 176.073 176.094 0.056 0.000 1.042 39 V CA -0.726 61.651 62.300 0.128 0.000 0.872 39 V CB 1.670 33.594 31.823 0.168 0.000 0.998 39 V HN 0.212 nan 8.190 nan 0.000 0.423 40 T N 0.970 115.478 114.554 -0.077 0.000 2.807 40 T HA 0.612 4.962 4.350 0.000 0.000 0.277 40 T C 1.282 175.849 174.700 -0.221 0.000 1.006 40 T CA 0.101 62.152 62.100 -0.082 0.000 1.006 40 T CB 1.722 70.552 68.868 -0.063 0.000 1.274 40 T HN 0.687 nan 8.240 nan 0.000 0.569 41 G N 0.570 109.265 108.800 -0.175 0.000 2.433 41 G HA2 -0.004 3.956 3.960 0.000 0.000 0.216 41 G HA3 -0.004 3.956 3.960 0.000 0.000 0.216 41 G C -0.963 173.420 174.900 -0.862 0.000 1.186 41 G CA 0.643 45.528 45.100 -0.359 0.000 0.779 41 G HN 0.620 nan 8.290 nan 0.000 0.543 42 P HA -0.079 nan 4.420 nan 0.000 0.217 42 P C 2.303 179.351 177.300 -0.419 0.000 1.150 42 P CA 2.049 64.888 63.100 -0.434 0.000 0.832 42 P CB -0.077 31.544 31.700 -0.132 0.000 0.787 43 S N -1.368 114.080 115.700 -0.421 0.000 2.489 43 S HA -0.030 4.440 4.470 0.000 0.000 0.228 43 S C 1.670 175.848 174.600 -0.705 0.000 0.995 43 S CA 1.075 58.978 58.200 -0.495 0.000 0.934 43 S CB -1.062 61.853 63.200 -0.474 0.000 0.771 43 S HN 0.194 nan 8.310 nan 0.000 0.522 44 S N -0.528 114.763 115.700 -0.682 0.000 2.629 44 S HA 0.524 4.994 4.470 0.000 0.000 0.236 44 S C 1.273 175.649 174.600 -0.373 0.000 1.010 44 S CA 0.261 58.079 58.200 -0.637 0.000 0.981 44 S CB -0.188 62.512 63.200 -0.833 0.000 0.919 44 S HN 1.422 nan 8.310 nan 0.000 0.514 45 G N 1.212 109.743 108.800 -0.448 0.000 2.221 45 G HA2 -0.331 3.629 3.960 0.000 0.000 0.265 45 G HA3 -0.331 3.629 3.960 0.000 0.000 0.265 45 G C 0.266 175.063 174.900 -0.171 0.000 1.041 45 G CA 0.127 45.064 45.100 -0.272 0.000 0.807 45 G HN 0.908 nan 8.290 nan 0.000 0.502 46 Y N -4.518 115.727 120.300 -0.091 0.000 4.668 46 Y HA -0.294 4.256 4.550 0.000 0.000 0.234 46 Y C 2.224 178.079 175.900 -0.075 0.000 1.056 46 Y CA 1.249 59.312 58.100 -0.061 0.000 2.025 46 Y CB -1.895 36.560 38.460 -0.008 0.000 1.613 46 Y HN 1.100 nan 8.280 nan 0.000 0.653 47 A N -0.000 122.730 122.820 -0.150 0.000 1.873 47 A HA 0.312 4.632 4.320 0.000 0.000 0.215 47 A C 0.533 178.092 177.584 -0.042 0.000 1.186 47 A CA 2.059 54.020 52.037 -0.127 0.000 0.616 47 A CB -0.199 18.629 19.000 -0.287 0.000 0.823 47 A HN 0.786 nan 8.150 nan 0.000 0.442 48 F N -5.028 114.910 119.950 -0.020 0.000 2.770 48 F HA 0.597 5.124 4.527 0.000 0.000 0.313 48 F C -0.938 174.839 175.800 -0.038 0.000 1.154 48 F CA -1.063 56.899 58.000 -0.064 0.000 0.923 48 F CB 0.655 39.569 39.000 -0.144 0.000 1.301 48 F HN -0.280 nan 8.300 nan 0.000 0.449 49 T N 2.652 117.358 114.554 0.253 0.000 2.807 49 T HA 0.651 5.001 4.350 0.000 0.000 0.279 49 T C -1.356 173.466 174.700 0.202 0.000 0.993 49 T CA -0.436 61.783 62.100 0.199 0.000 0.970 49 T CB 1.425 70.417 68.868 0.206 0.000 0.950 49 T HN 0.806 nan 8.240 nan 0.000 0.441 50 L N 5.999 127.345 121.223 0.206 0.000 2.372 50 L HA 0.695 5.035 4.340 0.000 0.000 0.273 50 L C -0.643 176.312 176.870 0.141 0.000 0.989 50 L CA -0.691 54.236 54.840 0.146 0.000 0.841 50 L CB 0.727 42.877 42.059 0.152 0.000 1.225 50 L HN 0.719 nan 8.230 nan 0.000 0.414 51 M N 3.201 122.830 119.600 0.049 0.000 2.644 51 M HA 0.865 5.345 4.480 0.000 0.000 0.304 51 M C -0.581 175.667 176.300 -0.087 0.000 1.215 51 M CA -0.675 54.553 55.300 -0.121 0.000 0.871 51 M CB 2.092 34.544 32.600 -0.248 0.000 1.740 51 M HN 0.483 nan 8.290 nan 0.000 0.464 52 G N 0.615 109.279 108.800 -0.226 0.000 2.513 52 G HA2 0.665 4.625 3.960 0.000 0.000 0.317 52 G HA3 0.665 4.625 3.960 0.000 0.000 0.317 52 G C -1.447 173.322 174.900 -0.218 0.000 1.277 52 G CA -0.496 44.571 45.100 -0.055 0.000 0.955 52 G HN 0.714 nan 8.290 nan 0.000 0.484 53 T N 1.831 116.270 114.554 -0.193 0.000 2.809 53 T HA 0.437 4.787 4.350 0.000 0.000 0.284 53 T C -0.376 174.210 174.700 -0.190 0.000 0.992 53 T CA -0.517 61.363 62.100 -0.367 0.000 0.957 53 T CB 1.175 69.742 68.868 -0.501 0.000 0.942 53 T HN 0.471 nan 8.240 nan 0.000 0.439 54 N N 1.411 120.025 118.700 -0.144 0.000 2.321 54 N HA 0.804 5.544 4.740 0.000 0.000 0.299 54 N C -0.966 174.492 175.510 -0.086 0.000 1.048 54 N CA -0.505 52.574 53.050 0.049 0.000 0.836 54 N CB 1.802 40.434 38.487 0.240 0.000 1.269 54 N HN 0.862 nan 8.380 nan 0.000 0.486 55 A N 1.830 124.547 122.820 -0.171 0.000 2.608 55 A HA 0.687 5.007 4.320 0.000 0.000 0.292 55 A C -2.992 174.227 177.584 -0.607 0.000 1.066 55 A CA -1.050 50.653 52.037 -0.557 0.000 0.676 55 A CB 1.434 20.265 19.000 -0.282 0.000 1.277 55 A HN 0.443 nan 8.150 nan 0.000 0.413 56 P HA 0.313 nan 4.420 nan 0.000 0.284 56 P C -0.565 176.696 177.300 -0.065 0.000 1.292 56 P CA -0.229 62.687 63.100 -0.306 0.000 0.800 56 P CB 0.451 31.991 31.700 -0.266 0.000 1.188 57 H N -0.201 118.869 119.070 -0.001 0.000 2.972 57 H HA 0.258 4.814 4.556 0.000 0.000 0.343 57 H C -0.434 174.910 175.328 0.027 0.000 1.054 57 H CA 0.887 56.959 56.048 0.040 0.000 1.412 57 H CB 0.140 29.935 29.762 0.054 0.000 1.385 57 H HN 0.255 nan 8.280 nan 0.000 0.600 58 S N 2.530 117.793 115.700 -0.729 0.000 2.536 58 S HA 0.195 4.665 4.470 0.000 0.000 0.287 58 S C -0.151 174.134 174.600 -0.524 0.000 1.101 58 S CA -0.855 57.080 58.200 -0.443 0.000 0.950 58 S CB 1.203 64.295 63.200 -0.180 0.000 1.056 58 S HN 0.812 nan 8.310 nan 0.000 0.481 59 D N 2.104 122.378 120.400 -0.209 0.000 2.340 59 D HA 0.308 4.948 4.640 0.000 0.000 0.220 59 D C 0.483 176.763 176.300 -0.034 0.000 1.039 59 D CA 0.393 54.365 54.000 -0.047 0.000 0.866 59 D CB 0.621 41.457 40.800 0.059 0.000 0.913 59 D HN 0.551 nan 8.370 nan 0.000 0.523 60 A N 0.157 122.939 122.820 -0.064 0.000 2.350 60 A HA 0.595 4.915 4.320 0.000 0.000 0.318 60 A C -0.036 177.506 177.584 -0.069 0.000 1.132 60 A CA -0.611 51.391 52.037 -0.059 0.000 0.811 60 A CB 1.075 20.040 19.000 -0.059 0.000 1.313 60 A HN 0.058 nan 8.150 nan 0.000 0.454 61 L N 0.833 121.995 121.223 -0.102 0.000 2.483 61 L HA 0.180 4.520 4.340 0.000 0.000 0.276 61 L C 1.702 178.445 176.870 -0.211 0.000 1.213 61 L CA 0.375 55.123 54.840 -0.154 0.000 0.843 61 L CB 0.479 42.413 42.059 -0.208 0.000 1.107 61 L HN 0.972 nan 8.230 nan 0.000 0.487 62 G N 1.783 110.335 108.800 -0.414 0.000 2.712 62 G HA2 0.185 4.145 3.960 0.000 0.000 0.212 62 G HA3 0.185 4.145 3.960 0.000 0.000 0.212 62 G C 0.080 174.695 174.900 -0.476 0.000 1.142 62 G CA 0.337 45.144 45.100 -0.488 0.000 0.789 62 G HN 0.361 nan 8.290 nan 0.000 0.535 63 V N -0.275 119.340 119.914 -0.499 0.000 3.167 63 V HA 0.435 4.555 4.120 0.000 0.000 0.293 63 V C -1.056 174.955 176.094 -0.137 0.000 1.379 63 V CA -1.137 61.033 62.300 -0.216 0.000 1.019 63 V CB 2.019 33.811 31.823 -0.052 0.000 1.115 63 V HN 0.070 nan 8.190 nan 0.000 0.442 64 L N 5.427 126.608 121.223 -0.071 0.000 2.439 64 L HA 0.357 4.697 4.340 0.000 0.000 0.269 64 L C -2.117 174.776 176.870 0.037 0.000 1.179 64 L CA -1.377 53.439 54.840 -0.041 0.000 0.828 64 L CB 0.955 42.990 42.059 -0.041 0.000 1.106 64 L HN 0.511 nan 8.230 nan 0.000 0.467 65 P HA 0.019 nan 4.420 nan 0.000 0.265 65 P C -1.094 176.142 177.300 -0.106 0.000 1.193 65 P CA 0.546 63.560 63.100 -0.144 0.000 0.765 65 P CB 0.373 32.037 31.700 -0.061 0.000 0.823 66 H N 1.298 120.150 119.070 -0.364 0.000 2.932 66 H HA 0.570 5.126 4.556 0.000 0.000 0.307 66 H C -1.523 173.605 175.328 -0.332 0.000 1.391 66 H CA -0.838 55.037 56.048 -0.288 0.000 1.130 66 H CB 0.553 30.164 29.762 -0.251 0.000 1.836 66 H HN 0.175 nan 8.280 nan 0.000 0.522 67 I N 0.885 121.408 120.570 -0.079 0.000 2.828 67 I HA 0.268 4.438 4.170 0.000 0.000 0.302 67 I C -0.770 175.396 176.117 0.082 0.000 1.101 67 I CA -0.846 60.438 61.300 -0.027 0.000 1.031 67 I CB 2.384 40.406 38.000 0.036 0.000 1.231 67 I HN 0.483 nan 8.210 nan 0.000 0.427 68 H N 4.569 123.886 119.070 0.412 0.000 2.589 68 H HA 0.307 4.863 4.556 0.000 0.000 0.335 68 H C -0.392 175.111 175.328 0.293 0.000 1.019 68 H CA -0.431 55.883 56.048 0.444 0.000 1.213 68 H CB 2.118 32.135 29.762 0.425 0.000 1.472 68 H HN 0.575 nan 8.280 nan 0.000 0.508 69 Q N 1.374 121.409 119.800 0.392 0.000 2.354 69 Q HA 0.049 4.389 4.340 0.000 0.000 0.203 69 Q C 0.509 176.611 176.000 0.171 0.000 0.933 69 Q CA 0.810 56.711 55.803 0.165 0.000 0.901 69 Q CB 0.612 29.349 28.738 -0.002 0.000 1.007 69 Q HN 0.406 nan 8.270 nan 0.000 0.495 70 K N -0.536 120.016 120.400 0.254 0.000 2.447 70 K HA 0.184 4.504 4.320 0.000 0.000 0.205 70 K C -0.767 175.754 176.600 -0.132 0.000 1.059 70 K CA -0.002 56.330 56.287 0.073 0.000 1.065 70 K CB 0.916 33.437 32.500 0.036 0.000 0.885 70 K HN 0.082 nan 8.250 nan 0.000 0.545 71 H N -0.945 118.215 119.070 0.150 0.000 2.637 71 H HA 0.239 4.795 4.556 0.000 0.000 0.363 71 H C -1.702 173.672 175.328 0.077 0.000 1.131 71 H CA -0.694 55.373 56.048 0.032 0.000 1.183 71 H CB 1.282 30.912 29.762 -0.221 0.000 1.637 71 H HN -0.075 nan 8.280 nan 0.000 0.531 72 Y N 1.561 121.878 120.300 0.028 0.000 2.335 72 Y HA 0.277 4.827 4.550 0.000 0.000 0.339 72 Y C -0.108 175.755 175.900 -0.063 0.000 0.987 72 Y CA -0.773 57.354 58.100 0.046 0.000 1.140 72 Y CB 0.868 39.414 38.460 0.144 0.000 1.173 72 Y HN 0.674 nan 8.280 nan 0.000 0.486 73 E N 4.447 124.806 120.200 0.265 0.000 2.204 73 E HA 0.386 4.736 4.350 0.000 0.000 0.276 73 E C -1.220 175.492 176.600 0.186 0.000 0.974 73 E CA -0.625 55.819 56.400 0.073 0.000 0.815 73 E CB 0.726 30.458 29.700 0.053 0.000 1.119 73 E HN 0.657 nan 8.360 nan 0.000 0.393 74 N N 3.415 122.126 118.700 0.018 0.000 2.371 74 N HA 0.278 5.018 4.740 0.000 0.000 0.291 74 N C -1.614 173.904 175.510 0.013 0.000 1.053 74 N CA -0.422 52.719 53.050 0.153 0.000 0.870 74 N CB 1.098 39.749 38.487 0.273 0.000 1.503 74 N HN 0.290 nan 8.380 nan 0.000 0.485 75 F N 2.059 122.061 119.950 0.086 0.000 2.426 75 F HA 0.343 4.870 4.527 0.000 0.000 0.348 75 F C -0.232 175.787 175.800 0.365 0.000 1.124 75 F CA -0.707 57.407 58.000 0.190 0.000 1.008 75 F CB 0.968 40.092 39.000 0.206 0.000 1.139 75 F HN 0.375 nan 8.300 nan 0.000 0.452 76 Y N 3.479 124.041 120.300 0.436 0.000 2.361 76 Y HA 0.471 5.021 4.550 0.000 0.000 0.337 76 Y C -0.874 175.298 175.900 0.453 0.000 0.965 76 Y CA -1.550 56.806 58.100 0.427 0.000 1.091 76 Y CB 1.357 40.029 38.460 0.352 0.000 1.182 76 Y HN 0.701 nan 8.280 nan 0.000 0.450 77 C N 7.427 126.670 119.300 -0.095 0.000 2.281 77 C HA 0.325 4.785 4.460 0.000 0.000 0.336 77 C C 0.789 175.719 174.990 -0.100 0.000 1.217 77 C CA -0.406 58.671 59.018 0.099 0.000 1.730 77 C CB -1.565 26.134 27.740 -0.068 0.000 2.338 77 C HN 1.076 nan 8.230 nan 0.000 0.521 78 N N 2.922 121.716 118.700 0.157 0.000 2.207 78 N HA 0.038 4.778 4.740 0.000 0.000 0.182 78 N C -0.130 175.475 175.510 0.158 0.000 1.020 78 N CA 1.030 54.198 53.050 0.196 0.000 0.858 78 N CB 0.075 38.713 38.487 0.253 0.000 0.991 78 N HN 0.866 nan 8.380 nan 0.000 0.427 79 K N -2.572 117.934 120.400 0.177 0.000 2.615 79 K HA 0.594 4.914 4.320 0.000 0.000 0.291 79 K C 0.054 176.757 176.600 0.172 0.000 1.017 79 K CA -0.701 55.682 56.287 0.159 0.000 0.882 79 K CB 1.184 33.794 32.500 0.182 0.000 1.522 79 K HN 0.023 nan 8.250 nan 0.000 0.412 80 G N 0.406 109.291 108.800 0.141 0.000 2.528 80 G HA2 -0.073 3.887 3.960 0.000 0.000 0.262 80 G HA3 -0.073 3.887 3.960 0.000 0.000 0.262 80 G C -0.508 174.464 174.900 0.121 0.000 1.200 80 G CA 0.151 45.339 45.100 0.146 0.000 0.951 80 G HN 1.460 nan 8.290 nan 0.000 0.566 81 S N -1.180 114.616 115.700 0.160 0.000 2.558 81 S HA 0.751 5.221 4.470 0.000 0.000 0.277 81 S C -1.128 173.595 174.600 0.204 0.000 1.143 81 S CA 0.376 58.624 58.200 0.079 0.000 0.865 81 S CB 0.955 64.173 63.200 0.030 0.000 1.102 81 S HN 2.149 nan 8.310 nan 0.000 0.454 82 F N 1.102 121.103 119.950 0.084 0.000 2.619 82 F HA 0.716 5.243 4.527 0.000 0.000 0.308 82 F C -0.820 174.990 175.800 0.018 0.000 1.097 82 F CA -0.916 57.141 58.000 0.095 0.000 0.953 82 F CB 1.436 40.517 39.000 0.134 0.000 1.287 82 F HN 0.651 nan 8.300 nan 0.000 0.446 83 Q N 2.131 122.026 119.800 0.159 0.000 2.235 83 Q HA 0.675 5.015 4.340 0.000 0.000 0.250 83 Q C -1.917 174.030 176.000 -0.087 0.000 0.909 83 Q CA -0.987 54.678 55.803 -0.230 0.000 0.910 83 Q CB 1.863 30.262 28.738 -0.566 0.000 1.223 83 Q HN 0.843 nan 8.270 nan 0.000 0.432 84 L N 4.051 125.088 121.223 -0.310 0.000 2.385 84 L HA 0.581 4.922 4.340 0.000 0.000 0.273 84 L C -1.927 174.842 176.870 -0.168 0.000 0.990 84 L CA -0.220 54.584 54.840 -0.060 0.000 0.821 84 L CB 1.387 43.427 42.059 -0.032 0.000 1.279 84 L HN 0.684 nan 8.230 nan 0.000 0.412 85 W N 5.091 126.443 121.300 0.087 0.000 2.632 85 W HA 0.821 5.481 4.660 0.000 0.000 0.328 85 W C -0.537 176.072 176.519 0.150 0.000 1.044 85 W CA -0.938 56.493 57.345 0.143 0.000 1.225 85 W CB 2.240 31.847 29.460 0.246 0.000 1.396 85 W HN 0.749 nan 8.180 nan 0.000 0.499 86 A N 2.682 125.745 122.820 0.406 0.000 2.547 86 A HA 0.613 4.933 4.320 0.000 0.000 0.297 86 A C -1.516 176.201 177.584 0.222 0.000 1.056 86 A CA -0.628 51.540 52.037 0.218 0.000 0.688 86 A CB 2.548 21.607 19.000 0.098 0.000 1.282 86 A HN 0.586 nan 8.150 nan 0.000 0.400 87 Q N 0.834 120.703 119.800 0.115 0.000 2.295 87 Q HA 0.582 4.922 4.340 0.000 0.000 0.268 87 Q C -1.464 174.572 176.000 0.061 0.000 1.010 87 Q CA -0.288 55.603 55.803 0.147 0.000 0.856 87 Q CB 2.024 30.942 28.738 0.300 0.000 1.349 87 Q HN 0.945 nan 8.270 nan 0.000 0.412 88 S N 2.841 118.575 115.700 0.057 0.000 2.429 88 S HA 0.693 5.163 4.470 0.000 0.000 0.302 88 S C 0.736 175.362 174.600 0.043 0.000 1.115 88 S CA 0.736 58.953 58.200 0.029 0.000 1.095 88 S CB 0.681 63.893 63.200 0.020 0.000 0.987 88 S HN 1.064 nan 8.310 nan 0.000 0.474 89 G N 5.487 114.307 108.800 0.033 0.000 2.698 89 G HA2 -0.411 3.549 3.960 0.000 0.000 0.337 89 G HA3 -0.411 3.549 3.960 0.000 0.000 0.337 89 G C 0.402 175.332 174.900 0.051 0.000 1.286 89 G CA 1.069 46.191 45.100 0.036 0.000 1.000 89 G HN 1.201 nan 8.290 nan 0.000 0.547 90 N N 1.465 120.191 118.700 0.043 0.000 2.268 90 N HA 0.264 5.004 4.740 0.000 0.000 0.204 90 N C 0.425 175.964 175.510 0.048 0.000 1.124 90 N CA 0.827 53.904 53.050 0.045 0.000 0.838 90 N CB 0.256 38.763 38.487 0.032 0.000 0.994 90 N HN 0.806 nan 8.380 nan 0.000 0.489 91 E N 0.304 120.537 120.200 0.054 0.000 2.408 91 E HA 0.079 4.429 4.350 0.000 0.000 0.259 91 E C -0.240 176.402 176.600 0.070 0.000 1.110 91 E CA -0.011 56.424 56.400 0.057 0.000 0.929 91 E CB 0.455 30.192 29.700 0.061 0.000 0.971 91 E HN 0.153 nan 8.360 nan 0.000 0.438 92 T N 2.449 117.041 114.554 0.063 0.000 2.934 92 T HA -0.088 4.262 4.350 0.000 0.000 0.306 92 T C 0.243 175.000 174.700 0.094 0.000 1.042 92 T CA 0.190 62.328 62.100 0.063 0.000 1.145 92 T CB 0.456 69.352 68.868 0.046 0.000 0.982 92 T HN 0.366 nan 8.240 nan 0.000 0.544 93 Q N 2.509 122.373 119.800 0.107 0.000 2.311 93 Q HA 0.051 4.391 4.340 0.000 0.000 0.272 93 Q C -0.416 175.667 176.000 0.139 0.000 1.012 93 Q CA -0.122 55.785 55.803 0.173 0.000 0.891 93 Q CB 0.433 29.274 28.738 0.171 0.000 1.201 93 Q HN 0.499 nan 8.270 nan 0.000 0.391 94 Q N 2.051 121.955 119.800 0.174 0.000 2.348 94 Q HA 0.492 4.832 4.340 0.000 0.000 0.271 94 Q C -1.018 174.957 176.000 -0.041 0.000 1.067 94 Q CA -0.399 55.438 55.803 0.057 0.000 0.839 94 Q CB 2.417 31.261 28.738 0.177 0.000 1.354 94 Q HN 0.703 nan 8.270 nan 0.000 0.447 95 T N 1.425 115.748 114.554 -0.385 0.000 2.982 95 T HA 0.639 4.989 4.350 0.000 0.000 0.321 95 T C -1.435 172.678 174.700 -0.980 0.000 1.229 95 T CA -0.653 61.048 62.100 -0.665 0.000 1.044 95 T CB 0.938 69.359 68.868 -0.745 0.000 1.184 95 T HN 0.386 nan 8.240 nan 0.000 0.477 96 R N 2.481 122.281 120.500 -1.167 0.000 2.771 96 R HA 0.594 4.934 4.340 0.000 0.000 0.274 96 R C -1.362 174.451 176.300 -0.812 0.000 0.987 96 R CA -0.751 54.572 56.100 -1.297 0.000 0.908 96 R CB 1.898 30.911 30.300 -2.145 0.000 1.213 96 R HN 0.467 nan 8.270 nan 0.000 0.468 97 V N 3.674 123.287 119.914 -0.502 0.000 2.333 97 V HA 0.268 4.388 4.120 0.000 0.000 0.274 97 V C -0.133 175.977 176.094 0.027 0.000 1.028 97 V CA -0.695 61.469 62.300 -0.227 0.000 0.851 97 V CB 1.061 32.825 31.823 -0.099 0.000 1.000 97 V HN 0.408 nan 8.190 nan 0.000 0.456 98 L N 5.679 126.767 121.223 -0.225 0.000 2.305 98 L HA 0.516 4.856 4.340 0.000 0.000 0.281 98 L C 0.715 177.456 176.870 -0.215 0.000 1.085 98 L CA 0.898 55.651 54.840 -0.145 0.000 0.813 98 L CB 1.498 43.205 42.059 -0.586 0.000 1.157 98 L HN 0.841 nan 8.230 nan 0.000 0.436 99 S N 0.238 115.923 115.700 -0.025 0.000 2.801 99 S HA 0.554 5.024 4.470 0.000 0.000 0.312 99 S C -0.086 174.495 174.600 -0.033 0.000 1.112 99 S CA -0.939 57.233 58.200 -0.046 0.000 0.943 99 S CB 0.895 64.063 63.200 -0.053 0.000 1.269 99 S HN 0.404 nan 8.310 nan 0.000 0.558 100 S N 0.775 116.473 115.700 -0.004 0.000 2.673 100 S HA 0.401 4.871 4.470 0.000 0.000 0.308 100 S C 1.388 175.984 174.600 -0.008 0.000 1.246 100 S CA 0.763 58.966 58.200 0.005 0.000 1.077 100 S CB -0.582 62.647 63.200 0.049 0.000 0.814 100 S HN 1.827 nan 8.310 nan 0.000 0.503 101 G N 3.203 111.926 108.800 -0.128 0.000 2.176 101 G HA2 -0.208 3.752 3.960 0.000 0.000 0.253 101 G HA3 -0.208 3.752 3.960 0.000 0.000 0.253 101 G C -0.297 174.560 174.900 -0.072 0.000 0.979 101 G CA 0.000 45.053 45.100 -0.079 0.000 0.641 101 G HN 0.640 nan 8.290 nan 0.000 0.530 102 D N -0.647 119.688 120.400 -0.110 0.000 2.329 102 D HA 0.604 5.244 4.640 0.000 0.000 0.246 102 D C -0.205 176.138 176.300 0.072 0.000 1.111 102 D CA 0.147 54.177 54.000 0.050 0.000 0.941 102 D CB 1.094 41.992 40.800 0.163 0.000 1.169 102 D HN 0.266 nan 8.370 nan 0.000 0.441 103 Y N -0.693 119.645 120.300 0.063 0.000 2.492 103 Y HA 0.548 5.098 4.550 0.000 0.000 0.346 103 Y C -0.623 175.320 175.900 0.072 0.000 0.997 103 Y CA -0.884 57.201 58.100 -0.025 0.000 1.025 103 Y CB 2.076 40.175 38.460 -0.601 0.000 1.263 103 Y HN 0.347 nan 8.280 nan 0.000 0.454 104 G N 2.702 111.019 108.800 -0.806 0.000 2.666 104 G HA2 0.472 4.432 3.960 0.000 0.000 0.303 104 G HA3 0.472 4.432 3.960 0.000 0.000 0.303 104 G C -1.622 172.599 174.900 -1.132 0.000 1.412 104 G CA -0.796 43.821 45.100 -0.806 0.000 0.979 104 G HN 0.608 nan 8.290 nan 0.000 0.507 105 S N 0.593 115.544 115.700 -1.248 0.000 2.442 105 S HA 0.562 5.032 4.470 0.000 0.000 0.297 105 S C -0.242 174.049 174.600 -0.514 0.000 1.131 105 S CA -0.465 57.268 58.200 -0.779 0.000 1.092 105 S CB 1.143 63.587 63.200 -1.261 0.000 0.998 105 S HN 0.518 nan 8.310 nan 0.000 0.478 106 V N 8.129 127.932 119.914 -0.186 0.000 2.320 106 V HA 0.347 4.467 4.120 0.000 0.000 0.268 106 V C -2.356 173.439 176.094 -0.499 0.000 1.021 106 V CA -1.769 60.342 62.300 -0.316 0.000 0.813 106 V CB 0.767 32.391 31.823 -0.333 0.000 1.054 106 V HN 0.645 nan 8.190 nan 0.000 0.444 107 P HA 0.186 nan 4.420 nan 0.000 0.272 107 P C 0.214 177.246 177.300 -0.446 0.000 1.254 107 P CA -0.296 62.153 63.100 -1.085 0.000 0.795 107 P CB 0.572 31.906 31.700 -0.610 0.000 1.022 108 R N 1.408 121.745 120.500 -0.273 0.000 2.698 108 R HA 0.023 4.363 4.340 0.000 0.000 0.266 108 R C 0.438 176.714 176.300 -0.040 0.000 1.026 108 R CA 0.333 56.410 56.100 -0.039 0.000 1.102 108 R CB -0.536 29.780 30.300 0.025 0.000 0.978 108 R HN 0.498 nan 8.270 nan 0.000 0.436 109 N N -0.994 117.716 118.700 0.015 0.000 2.747 109 N HA -0.153 4.587 4.740 0.000 0.000 0.249 109 N C -1.437 174.057 175.510 -0.028 0.000 1.107 109 N CA 0.836 53.880 53.050 -0.009 0.000 0.707 109 N CB -1.032 37.441 38.487 -0.022 0.000 1.054 109 N HN 0.207 nan 8.380 nan 0.000 0.555 110 V N 0.776 120.670 119.914 -0.035 0.000 2.409 110 V HA 0.307 4.427 4.120 0.000 0.000 0.291 110 V C 0.679 176.769 176.094 -0.006 0.000 1.020 110 V CA -0.563 61.705 62.300 -0.053 0.000 0.848 110 V CB 2.018 33.767 31.823 -0.124 0.000 0.990 110 V HN 0.128 nan 8.190 nan 0.000 0.430 111 T N 6.193 120.687 114.554 -0.100 0.000 2.901 111 T HA 0.401 4.751 4.350 0.000 0.000 0.301 111 T C -0.250 174.265 174.700 -0.308 0.000 1.012 111 T CA 0.122 62.044 62.100 -0.298 0.000 1.135 111 T CB -0.104 68.439 68.868 -0.542 0.000 0.936 111 T HN 0.940 nan 8.240 nan 0.000 0.539 112 H N -0.383 118.336 119.070 -0.585 0.000 3.014 112 H HA 0.763 5.319 4.556 0.000 0.000 0.337 112 H C -0.990 174.163 175.328 -0.291 0.000 1.320 112 H CA -0.869 54.954 56.048 -0.375 0.000 1.128 112 H CB 1.633 31.285 29.762 -0.185 0.000 1.862 112 H HN 0.642 nan 8.280 nan 0.000 0.536 113 T N 0.118 114.699 114.554 0.044 0.000 2.733 113 T HA 0.545 4.895 4.350 0.000 0.000 0.312 113 T C -1.988 172.965 174.700 0.422 0.000 1.590 113 T CA -0.478 61.683 62.100 0.102 0.000 1.005 113 T CB 1.221 70.063 68.868 -0.044 0.000 1.528 113 T HN 0.677 nan 8.240 nan 0.000 0.496 114 F N 0.189 120.344 119.950 0.341 0.000 2.685 114 F HA 0.858 5.385 4.527 0.000 0.000 0.315 114 F C -1.089 174.968 175.800 0.429 0.000 1.126 114 F CA -1.016 57.232 58.000 0.414 0.000 0.950 114 F CB 1.854 40.976 39.000 0.203 0.000 1.360 114 F HN 0.709 nan 8.300 nan 0.000 0.469 115 Q N 2.022 122.229 119.800 0.679 0.000 2.271 115 Q HA 0.494 4.834 4.340 0.000 0.000 0.268 115 Q C -1.804 174.463 176.000 0.445 0.000 1.021 115 Q CA -0.861 55.203 55.803 0.435 0.000 0.802 115 Q CB 2.163 31.166 28.738 0.442 0.000 1.282 115 Q HN 0.731 nan 8.270 nan 0.000 0.431 116 I N 3.806 124.572 120.570 0.326 0.000 2.471 116 I HA -0.003 4.167 4.170 0.000 0.000 0.286 116 I C 0.911 177.125 176.117 0.162 0.000 1.079 116 I CA 0.662 62.121 61.300 0.265 0.000 1.398 116 I CB 1.135 39.225 38.000 0.151 0.000 1.403 116 I HN 0.896 nan 8.210 nan 0.000 0.530 117 Q N 3.805 123.753 119.800 0.247 0.000 2.388 117 Q HA 0.043 4.383 4.340 0.000 0.000 0.204 117 Q C -0.175 176.041 176.000 0.359 0.000 0.946 117 Q CA 0.466 56.455 55.803 0.310 0.000 0.880 117 Q CB 0.720 29.590 28.738 0.219 0.000 0.997 117 Q HN 0.591 nan 8.270 nan 0.000 0.552 118 D N 0.289 120.831 120.400 0.237 0.000 2.253 118 D HA 0.160 4.800 4.640 0.000 0.000 0.249 118 D C -1.879 174.539 176.300 0.197 0.000 1.049 118 D CA -1.886 52.228 54.000 0.190 0.000 0.929 118 D CB 1.562 42.448 40.800 0.143 0.000 1.176 118 D HN -0.002 nan 8.370 nan 0.000 0.437 119 P HA -0.109 nan 4.420 nan 0.000 0.215 119 P C 0.153 177.617 177.300 0.274 0.000 1.153 119 P CA 1.177 64.402 63.100 0.207 0.000 0.853 119 P CB 0.320 32.118 31.700 0.164 0.000 0.788 120 D N -0.857 119.679 120.400 0.227 0.000 2.970 120 D HA 0.103 4.743 4.640 0.000 0.000 0.282 120 D C -0.635 175.809 176.300 0.240 0.000 1.291 120 D CA -0.166 53.986 54.000 0.254 0.000 0.967 120 D CB -0.740 40.160 40.800 0.167 0.000 1.017 120 D HN -0.105 nan 8.370 nan 0.000 0.512 121 T N 1.011 115.710 114.554 0.243 0.000 2.845 121 T HA 0.345 4.695 4.350 0.000 0.000 0.288 121 T C -0.139 174.691 174.700 0.216 0.000 0.980 121 T CA -0.482 61.754 62.100 0.226 0.000 1.071 121 T CB 1.681 70.682 68.868 0.222 0.000 0.941 121 T HN 0.195 nan 8.240 nan 0.000 0.487 122 E N 3.006 123.349 120.200 0.238 0.000 2.246 122 E HA 0.510 4.860 4.350 0.000 0.000 0.266 122 E C -1.268 175.459 176.600 0.212 0.000 0.880 122 E CA -0.648 55.880 56.400 0.213 0.000 0.762 122 E CB 1.430 31.299 29.700 0.282 0.000 1.180 122 E HN 0.542 nan 8.360 nan 0.000 0.416 123 M N 3.870 123.512 119.600 0.070 0.000 2.181 123 M HA 0.395 4.875 4.480 0.000 0.000 0.323 123 M C -1.408 174.908 176.300 0.026 0.000 1.004 123 M CA -0.314 54.988 55.300 0.003 0.000 0.941 123 M CB 1.790 34.096 32.600 -0.491 0.000 1.579 123 M HN 0.412 nan 8.290 nan 0.000 0.427 124 T N 3.638 118.293 114.554 0.170 0.000 2.767 124 T HA 0.631 4.981 4.350 0.000 0.000 0.284 124 T C -0.016 174.725 174.700 0.068 0.000 0.973 124 T CA -0.512 61.674 62.100 0.144 0.000 0.996 124 T CB 1.193 70.208 68.868 0.245 0.000 0.927 124 T HN 0.816 nan 8.240 nan 0.000 0.456 125 G N 1.554 110.325 108.800 -0.049 0.000 2.415 125 G HA2 0.586 4.546 3.960 0.000 0.000 0.327 125 G HA3 0.586 4.546 3.960 0.000 0.000 0.327 125 G C -1.052 173.803 174.900 -0.075 0.000 1.182 125 G CA -0.455 44.555 45.100 -0.149 0.000 0.924 125 G HN 0.645 nan 8.290 nan 0.000 0.470 126 V N 3.264 123.126 119.914 -0.087 0.000 2.376 126 V HA 0.417 4.537 4.120 0.000 0.000 0.287 126 V C -0.660 175.339 176.094 -0.158 0.000 1.015 126 V CA -0.516 61.722 62.300 -0.103 0.000 0.834 126 V CB 1.030 32.779 31.823 -0.124 0.000 1.001 126 V HN 0.600 nan 8.190 nan 0.000 0.428 127 I N 5.479 125.957 120.570 -0.153 0.000 2.433 127 I HA 0.619 4.789 4.170 0.000 0.000 0.292 127 I C -0.324 175.697 176.117 -0.160 0.000 1.001 127 I CA -0.539 60.618 61.300 -0.238 0.000 1.119 127 I CB 2.128 39.843 38.000 -0.475 0.000 1.289 127 I HN 0.264 nan 8.210 nan 0.000 0.438 128 V N 7.365 127.156 119.914 -0.205 0.000 2.588 128 V HA 0.546 4.666 4.120 0.000 0.000 0.304 128 V C -2.145 173.911 176.094 -0.063 0.000 1.042 128 V CA -1.481 60.704 62.300 -0.192 0.000 0.877 128 V CB 2.006 33.437 31.823 -0.653 0.000 0.996 128 V HN 0.595 nan 8.190 nan 0.000 0.425 129 P HA 0.277 nan 4.420 nan 0.000 0.279 129 P C 0.149 177.549 177.300 0.167 0.000 1.282 129 P CA -0.036 63.092 63.100 0.047 0.000 0.788 129 P CB 0.976 32.696 31.700 0.033 0.000 1.139 130 G N -2.400 106.494 108.800 0.157 0.000 2.616 130 G HA2 0.414 4.374 3.960 0.000 0.000 0.268 130 G HA3 0.414 4.374 3.960 0.000 0.000 0.268 130 G C 0.693 175.753 174.900 0.266 0.000 1.213 130 G CA -0.122 45.075 45.100 0.163 0.000 0.926 130 G HN 0.817 nan 8.290 nan 0.000 0.523 131 G N -1.376 107.551 108.800 0.212 0.000 2.179 131 G HA2 -0.273 3.687 3.960 0.000 0.000 0.220 131 G HA3 -0.273 3.687 3.960 0.000 0.000 0.220 131 G C 1.044 176.043 174.900 0.166 0.000 0.990 131 G CA 0.808 46.043 45.100 0.226 0.000 0.646 131 G HN 0.818 nan 8.290 nan 0.000 0.517 132 F N 2.647 122.595 119.950 -0.003 0.000 2.269 132 F HA -0.022 4.505 4.527 0.000 0.000 0.301 132 F C 2.611 178.319 175.800 -0.154 0.000 1.082 132 F CA 2.041 59.961 58.000 -0.133 0.000 1.360 132 F CB 0.166 39.091 39.000 -0.125 0.000 1.041 132 F HN 0.425 nan 8.300 nan 0.000 0.512 133 E N -0.400 119.702 120.200 -0.163 0.000 2.267 133 E HA -0.250 4.100 4.350 0.000 0.000 0.197 133 E C 1.368 177.306 176.600 -1.103 0.000 0.998 133 E CA 1.483 57.530 56.400 -0.588 0.000 0.830 133 E CB -0.881 28.270 29.700 -0.914 0.000 0.751 133 E HN 0.361 nan 8.360 nan 0.000 0.491 134 D N 1.178 121.124 120.400 -0.757 0.000 2.190 134 D HA -0.154 4.486 4.640 0.000 0.000 0.200 134 D C 2.038 177.805 176.300 -0.887 0.000 0.992 134 D CA 0.987 54.630 54.000 -0.596 0.000 0.854 134 D CB -0.324 40.441 40.800 -0.058 0.000 0.936 134 D HN 0.252 nan 8.370 nan 0.000 0.462 135 L N -0.205 120.304 121.223 -1.189 0.000 2.042 135 L HA -0.168 4.172 4.340 0.000 0.000 0.210 135 L C 1.884 178.036 176.870 -1.196 0.000 1.076 135 L CA 1.671 55.529 54.840 -1.637 0.000 0.749 135 L CB -0.737 40.376 42.059 -1.577 0.000 0.893 135 L HN -0.080 nan 8.230 nan 0.000 0.432 136 F N -1.913 117.547 119.950 -0.817 0.000 2.325 136 F HA -0.114 4.413 4.527 0.000 0.000 0.299 136 F C 1.966 177.574 175.800 -0.320 0.000 1.090 136 F CA 0.704 58.362 58.000 -0.569 0.000 1.392 136 F CB -0.734 37.988 39.000 -0.462 0.000 1.053 136 F HN 0.082 nan 8.300 nan 0.000 0.521 137 Y N -1.255 118.887 120.300 -0.264 0.000 2.242 137 Y HA -0.245 4.305 4.550 0.000 0.000 0.291 137 Y C 2.397 178.229 175.900 -0.114 0.000 1.137 137 Y CA 0.571 58.565 58.100 -0.177 0.000 1.181 137 Y CB -1.529 36.815 38.460 -0.193 0.000 0.989 137 Y HN 0.185 nan 8.280 nan 0.000 0.527 138 Y N 0.292 120.484 120.300 -0.181 0.000 2.153 138 Y HA -0.134 4.416 4.550 0.000 0.000 0.289 138 Y C 2.001 177.808 175.900 -0.155 0.000 1.127 138 Y CA 1.347 59.348 58.100 -0.166 0.000 1.131 138 Y CB -0.806 37.490 38.460 -0.273 0.000 0.995 138 Y HN 0.014 nan 8.280 nan 0.000 0.505 139 L N 0.146 121.016 121.223 -0.588 0.000 2.141 139 L HA 0.030 4.370 4.340 0.000 0.000 0.209 139 L C 1.618 178.318 176.870 -0.283 0.000 1.094 139 L CA 0.592 55.071 54.840 -0.601 0.000 0.763 139 L CB -1.075 40.681 42.059 -0.505 0.000 0.908 139 L HN 0.336 nan 8.230 nan 0.000 0.437 140 G N -0.863 107.859 108.800 -0.130 0.000 2.502 140 G HA2 0.443 4.403 3.960 0.000 0.000 0.305 140 G HA3 0.443 4.403 3.960 0.000 0.000 0.305 140 G C -0.802 174.112 174.900 0.023 0.000 1.190 140 G CA -0.196 44.911 45.100 0.012 0.000 0.933 140 G HN -0.096 nan 8.290 nan 0.000 0.503 141 T N 1.550 116.137 114.554 0.056 0.000 2.792 141 T HA 0.280 4.630 4.350 0.000 0.000 0.280 141 T C 0.028 174.770 174.700 0.069 0.000 0.990 141 T CA -0.581 61.545 62.100 0.044 0.000 0.960 141 T CB 0.860 69.746 68.868 0.030 0.000 0.939 141 T HN 0.421 nan 8.240 nan 0.000 0.439 142 N N 2.288 121.022 118.700 0.057 0.000 2.353 142 N HA 0.313 5.053 4.740 0.000 0.000 0.248 142 N C -0.330 175.228 175.510 0.079 0.000 1.240 142 N CA 0.116 53.208 53.050 0.070 0.000 0.862 142 N CB 0.387 38.901 38.487 0.045 0.000 1.086 142 N HN 0.799 nan 8.380 nan 0.000 0.453 143 A N 0.700 123.584 122.820 0.107 0.000 2.343 143 A HA 0.416 4.736 4.320 0.000 0.000 0.308 143 A C 1.148 178.843 177.584 0.185 0.000 1.092 143 A CA -0.604 51.493 52.037 0.100 0.000 0.751 143 A CB 0.553 19.593 19.000 0.067 0.000 1.203 143 A HN 0.668 nan 8.150 nan 0.000 0.452 144 T N -0.711 113.907 114.554 0.106 0.000 2.857 144 T HA -0.032 4.318 4.350 0.000 0.000 0.266 144 T C 0.629 175.355 174.700 0.043 0.000 1.048 144 T CA 1.010 63.145 62.100 0.057 0.000 1.139 144 T CB -0.446 68.409 68.868 -0.021 0.000 0.874 144 T HN 0.805 nan 8.240 nan 0.000 0.455 145 D N 1.406 121.816 120.400 0.017 0.000 2.810 145 D HA -0.151 4.489 4.640 0.000 0.000 0.224 145 D C 0.769 176.986 176.300 -0.139 0.000 1.222 145 D CA 0.836 54.812 54.000 -0.040 0.000 0.698 145 D CB -1.456 39.326 40.800 -0.030 0.000 0.961 145 D HN 0.462 nan 8.370 nan 0.000 0.403 146 T N -0.449 114.047 114.554 -0.097 0.000 2.737 146 T HA -0.211 4.139 4.350 0.000 0.000 0.269 146 T C 1.867 176.539 174.700 -0.047 0.000 1.040 146 T CA 2.242 64.286 62.100 -0.094 0.000 1.142 146 T CB -0.268 68.580 68.868 -0.033 0.000 0.861 146 T HN 0.601 nan 8.240 nan 0.000 0.456 147 T N -1.681 112.867 114.554 -0.011 0.000 3.148 147 T HA 0.045 4.395 4.350 0.000 0.000 0.253 147 T C 0.422 175.225 174.700 0.171 0.000 1.134 147 T CA 0.358 62.507 62.100 0.082 0.000 1.051 147 T CB -0.476 68.405 68.868 0.023 0.000 0.959 147 T HN 0.563 nan 8.240 nan 0.000 0.525 148 H N 0.315 119.386 119.070 0.001 0.000 2.862 148 H HA -0.120 4.436 4.556 0.000 0.000 0.290 148 H C 0.403 175.664 175.328 -0.111 0.000 1.211 148 H CA 0.812 56.859 56.048 -0.001 0.000 1.140 148 H CB -2.596 27.190 29.762 0.041 0.000 1.341 148 H HN 0.484 nan 8.280 nan 0.000 0.392 149 T N -0.167 114.345 114.554 -0.071 0.000 2.930 149 T HA 0.086 4.436 4.350 0.000 0.000 0.306 149 T C -0.915 173.616 174.700 -0.282 0.000 1.045 149 T CA -1.115 60.868 62.100 -0.195 0.000 1.134 149 T CB 0.817 69.586 68.868 -0.165 0.000 0.961 149 T HN 0.048 nan 8.240 nan 0.000 0.545 150 P HA -0.059 nan 4.420 nan 0.000 0.215 150 P C -0.656 176.580 177.300 -0.106 0.000 1.163 150 P CA 1.476 64.287 63.100 -0.482 0.000 0.894 150 P CB -0.020 31.334 31.700 -0.576 0.000 0.791 151 Y N -4.306 115.918 120.300 -0.126 0.000 2.615 151 Y HA 0.529 5.079 4.550 -0.000 0.000 0.341 151 Y C -0.666 175.197 175.900 -0.061 0.000 1.089 151 Y CA -2.441 55.611 58.100 -0.081 0.000 1.049 151 Y CB 0.287 38.707 38.460 -0.066 0.000 1.296 151 Y HN -0.349 nan 8.280 nan 0.000 0.470 152 I N 4.344 125.048 120.570 0.223 0.000 2.436 152 I HA 0.197 4.367 4.170 0.000 0.000 0.289 152 I C -2.095 174.143 176.117 0.202 0.000 1.083 152 I CA -2.034 59.341 61.300 0.126 0.000 1.372 152 I CB -0.119 37.932 38.000 0.086 0.000 1.408 152 I HN 0.531 nan 8.210 nan 0.000 0.516 153 P HA 0.275 nan 4.420 nan 0.000 0.272 153 P C -0.402 176.959 177.300 0.101 0.000 1.230 153 P CA -0.071 63.102 63.100 0.123 0.000 0.788 153 P CB 1.294 33.007 31.700 0.022 0.000 0.949 168 T N 3.209 117.774 114.554 0.019 0.000 2.746 168 T HA 0.095 4.445 4.350 0.000 0.000 0.267 168 T C 1.665 176.379 174.700 0.022 0.000 1.039 168 T CA 1.356 63.488 62.100 0.053 0.000 1.142 168 T CB -0.316 68.585 68.868 0.055 0.000 0.866 168 T HN 0.328 nan 8.240 nan 0.000 0.444 169 I N 0.930 121.498 120.570 -0.004 0.000 2.286 169 I HA -0.163 4.007 4.170 0.000 0.000 0.248 169 I C 2.767 178.852 176.117 -0.054 0.000 1.115 169 I CA 0.923 62.209 61.300 -0.024 0.000 1.392 169 I CB -0.359 37.635 38.000 -0.011 0.000 1.065 169 I HN 0.257 nan 8.210 nan 0.000 0.418 170 S N 0.220 115.890 115.700 -0.049 0.000 2.355 170 S HA -0.174 4.296 4.470 0.000 0.000 0.222 170 S C 2.078 176.602 174.600 -0.125 0.000 1.031 170 S CA 2.165 60.321 58.200 -0.074 0.000 0.993 170 S CB -0.294 62.873 63.200 -0.055 0.000 0.859 170 S HN 0.401 nan 8.310 nan 0.000 0.453 171 T N 2.950 117.435 114.554 -0.114 0.000 2.720 171 T HA -0.018 4.332 4.350 0.000 0.000 0.268 171 T C 1.725 176.311 174.700 -0.191 0.000 1.037 171 T CA 1.542 63.526 62.100 -0.193 0.000 1.144 171 T CB -0.468 68.299 68.868 -0.169 0.000 0.864 171 T HN 0.328 nan 8.240 nan 0.000 0.444 172 L N 0.768 121.954 121.223 -0.062 0.000 2.131 172 L HA -0.150 4.190 4.340 0.000 0.000 0.210 172 L C 2.868 179.637 176.870 -0.169 0.000 1.092 172 L CA 1.274 56.108 54.840 -0.009 0.000 0.759 172 L CB -0.606 41.431 42.059 -0.038 0.000 0.903 172 L HN 0.344 nan 8.230 nan 0.000 0.435 173 Q N -0.723 118.891 119.800 -0.309 0.000 2.170 173 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 173 Q C 2.273 178.049 176.000 -0.373 0.000 0.976 173 Q CA 1.571 57.039 55.803 -0.559 0.000 0.858 173 Q CB -0.115 28.348 28.738 -0.458 0.000 0.907 173 Q HN 0.403 nan 8.270 nan 0.000 0.433 174 S N -0.035 115.461 115.700 -0.340 0.000 2.507 174 S HA -0.025 4.445 4.470 0.000 0.000 0.235 174 S C 0.604 174.945 174.600 -0.432 0.000 0.988 174 S CA 0.613 58.582 58.200 -0.386 0.000 0.944 174 S CB 0.028 62.920 63.200 -0.513 0.000 0.762 174 S HN 0.258 nan 8.310 nan 0.000 0.526 175 F N 1.216 121.056 119.950 -0.185 0.000 2.639 175 F HA 0.271 4.798 4.527 0.000 0.000 0.300 175 F C 0.659 176.414 175.800 -0.076 0.000 1.109 175 F CA -0.876 57.020 58.000 -0.174 0.000 1.335 175 F CB -0.262 38.568 39.000 -0.284 0.000 1.014 175 F HN -0.007 nan 8.300 nan 0.000 0.537 176 D N 0.685 121.152 120.400 0.113 0.000 2.746 176 D HA -0.178 4.462 4.640 0.000 0.000 0.236 176 D C -1.048 175.466 176.300 0.357 0.000 1.129 176 D CA 0.355 54.529 54.000 0.289 0.000 0.691 176 D CB -0.983 40.142 40.800 0.542 0.000 1.077 176 D HN 0.026 nan 8.370 nan 0.000 0.432 177 V N 2.133 122.044 119.914 -0.004 0.000 2.349 177 V HA 0.379 4.499 4.120 0.000 0.000 0.284 177 V C -0.330 175.629 176.094 -0.226 0.000 1.014 177 V CA -0.673 61.645 62.300 0.030 0.000 0.826 177 V CB 1.050 32.827 31.823 -0.077 0.000 1.009 177 V HN 0.091 nan 8.190 nan 0.000 0.431 178 Y N 3.099 123.453 120.300 0.089 0.000 2.369 178 Y HA 0.665 5.215 4.550 0.000 0.000 0.337 178 Y C 0.792 176.715 175.900 0.038 0.000 0.961 178 Y CA -0.557 57.575 58.100 0.054 0.000 1.186 178 Y CB 1.447 39.939 38.460 0.053 0.000 1.139 178 Y HN 0.709 nan 8.280 nan 0.000 0.494 179 A N 3.005 125.889 122.820 0.107 0.000 2.511 179 A HA 0.261 4.581 4.320 0.000 0.000 0.242 179 A C 0.191 177.819 177.584 0.073 0.000 1.069 179 A CA -0.299 51.780 52.037 0.071 0.000 0.763 179 A CB 0.167 19.183 19.000 0.028 0.000 1.001 179 A HN 0.649 nan 8.150 nan 0.000 0.498 180 E N 3.274 123.498 120.200 0.040 0.000 2.751 180 E HA 0.234 4.585 4.350 0.000 0.000 0.219 180 E C 0.530 177.169 176.600 0.064 0.000 1.060 180 E CA -0.148 56.276 56.400 0.040 0.000 0.893 180 E CB 0.714 30.402 29.700 -0.020 0.000 1.300 180 E HN 0.683 nan 8.360 nan 0.000 0.433 181 L N 0.312 121.565 121.223 0.051 0.000 2.353 181 L HA -0.155 4.185 4.340 0.000 0.000 0.220 181 L C 1.994 178.889 176.870 0.041 0.000 1.133 181 L CA 1.273 56.136 54.840 0.038 0.000 0.798 181 L CB -0.337 41.735 42.059 0.022 0.000 0.922 181 L HN 0.220 nan 8.230 nan 0.000 0.445 182 S N -1.227 114.508 115.700 0.060 0.000 2.548 182 S HA -0.003 4.467 4.470 0.000 0.000 0.215 182 S C 0.567 175.201 174.600 0.057 0.000 0.976 182 S CA -0.511 57.714 58.200 0.041 0.000 0.908 182 S CB -0.378 62.842 63.200 0.034 0.000 0.781 182 S HN 0.204 nan 8.310 nan 0.000 0.519 183 F N 3.824 123.741 119.950 -0.054 0.000 2.578 183 F HA 0.343 4.870 4.527 0.000 0.000 0.381 183 F C -0.159 175.575 175.800 -0.110 0.000 1.069 183 F CA 0.410 58.367 58.000 -0.071 0.000 1.231 183 F CB 0.463 39.419 39.000 -0.075 0.000 1.086 183 F HN -0.045 nan 8.300 nan 0.000 0.564 184 T N 8.312 122.466 114.554 -0.667 0.000 2.809 184 T HA 0.295 4.645 4.350 0.000 0.000 0.296 184 T C -2.545 171.645 174.700 -0.848 0.000 1.015 184 T CA -1.334 60.437 62.100 -0.549 0.000 0.954 184 T CB 1.088 69.760 68.868 -0.326 0.000 0.950 184 T HN 0.320 nan 8.240 nan 0.000 0.450 185 P HA 0.064 nan 4.420 nan 0.000 0.263 185 P C 0.278 177.314 177.300 -0.441 0.000 1.195 185 P CA -0.361 62.218 63.100 -0.869 0.000 0.762 185 P CB 0.376 31.224 31.700 -1.421 0.000 0.799 186 R N 1.478 121.916 120.500 -0.103 0.000 2.679 186 R HA 0.190 4.530 4.340 0.000 0.000 0.268 186 R C 0.036 176.446 176.300 0.184 0.000 1.044 186 R CA 0.092 56.220 56.100 0.046 0.000 1.105 186 R CB -0.427 29.924 30.300 0.085 0.000 0.989 186 R HN 0.453 nan 8.270 nan 0.000 0.447 187 T N -2.208 112.393 114.554 0.079 0.000 3.296 187 T HA 0.075 4.425 4.350 0.000 0.000 0.285 187 T C -0.353 174.382 174.700 0.059 0.000 1.014 187 T CA -0.557 61.599 62.100 0.094 0.000 0.920 187 T CB -0.055 68.834 68.868 0.035 0.000 1.143 187 T HN 0.762 nan 8.240 nan 0.000 0.522 188 D N 0.117 120.544 120.400 0.045 0.000 2.755 188 D HA 0.133 4.773 4.640 0.000 0.000 0.257 188 D C -0.151 176.149 176.300 -0.001 0.000 1.291 188 D CA -0.432 53.577 54.000 0.015 0.000 0.836 188 D CB -0.310 40.491 40.800 0.002 0.000 1.059 188 D HN 0.135 nan 8.370 nan 0.000 0.486 189 T N 0.053 114.610 114.554 0.004 0.000 2.916 189 T HA 0.375 4.725 4.350 0.000 0.000 0.303 189 T C 0.156 174.837 174.700 -0.032 0.000 1.025 189 T CA -0.174 61.901 62.100 -0.043 0.000 1.142 189 T CB 1.672 70.501 68.868 -0.065 0.000 0.947 189 T HN 0.004 nan 8.240 nan 0.000 0.544 190 V N 4.089 123.977 119.914 -0.043 0.000 2.733 190 V HA 0.358 4.478 4.120 0.000 0.000 0.306 190 V C -0.085 175.996 176.094 -0.021 0.000 1.084 190 V CA -1.233 61.052 62.300 -0.025 0.000 0.905 190 V CB 1.838 33.649 31.823 -0.020 0.000 1.010 190 V HN 0.949 nan 8.190 nan 0.000 0.424 191 N N 3.209 121.904 118.700 -0.009 0.000 2.721 191 N HA -0.204 4.536 4.740 0.000 0.000 0.249 191 N C 1.124 176.663 175.510 0.048 0.000 1.072 191 N CA 1.739 54.795 53.050 0.010 0.000 0.710 191 N CB -1.028 37.466 38.487 0.011 0.000 0.993 191 N HN 1.738 nan 8.380 nan 0.000 0.547 192 G N -2.156 106.651 108.800 0.012 0.000 2.153 192 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 192 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 192 G C 0.116 174.928 174.900 -0.147 0.000 0.994 192 G CA 1.162 46.269 45.100 0.011 0.000 0.698 192 G HN 0.978 nan 8.290 nan 0.000 0.521 193 T N -1.525 112.926 114.554 -0.171 0.000 2.840 193 T HA 0.869 5.219 4.350 0.000 0.000 0.317 193 T C -1.009 173.559 174.700 -0.219 0.000 1.401 193 T CA 0.748 62.660 62.100 -0.313 0.000 1.028 193 T CB 1.478 70.193 68.868 -0.255 0.000 1.317 193 T HN 1.977 nan 8.240 nan 0.000 0.495 194 A N 3.824 126.490 122.820 -0.256 0.000 2.594 194 A HA 0.857 5.177 4.320 0.000 0.000 0.296 194 A C -3.134 174.361 177.584 -0.148 0.000 1.061 194 A CA -1.271 50.677 52.037 -0.149 0.000 0.689 194 A CB 1.598 20.539 19.000 -0.099 0.000 1.280 194 A HN 0.597 nan 8.150 nan 0.000 0.406 195 P HA 0.464 nan 4.420 nan 0.000 0.289 195 P C 0.269 177.537 177.300 -0.052 0.000 1.299 195 P CA 0.115 63.185 63.100 -0.050 0.000 0.766 195 P CB 0.712 32.397 31.700 -0.024 0.000 1.226 196 A N -1.259 121.540 122.820 -0.034 0.000 2.406 196 A HA 0.384 4.705 4.320 0.000 0.000 0.243 196 A C 1.310 178.880 177.584 -0.024 0.000 1.082 196 A CA 0.849 52.868 52.037 -0.029 0.000 0.786 196 A CB -1.843 17.144 19.000 -0.020 0.000 1.029 196 A HN 0.968 nan 8.150 nan 0.000 0.495 197 N N -1.317 117.370 118.700 -0.022 0.000 2.979 197 N HA -0.136 4.604 4.740 0.000 0.000 0.234 197 N C 0.560 176.060 175.510 -0.016 0.000 0.938 197 N CA 2.199 55.239 53.050 -0.016 0.000 0.961 197 N CB -2.657 nan 38.487 nan 0.000 1.089 197 N HN 2.060 nan 8.380 nan 0.000 0.576 198 T N -2.505 112.034 114.554 -0.025 0.000 2.902 198 T HA 0.708 5.058 4.350 0.000 0.000 0.280 198 T C 0.214 174.909 174.700 -0.008 0.000 0.992 198 T CA -0.125 61.961 62.100 -0.022 0.000 1.015 198 T CB 2.135 70.962 68.868 -0.068 0.000 1.044 198 T HN 0.887 nan 8.240 nan 0.000 0.520 199 V N 2.178 122.101 119.914 0.015 0.000 2.357 199 V HA 0.452 4.572 4.120 0.000 0.000 0.284 199 V C -0.931 175.224 176.094 0.102 0.000 1.018 199 V CA -0.796 61.500 62.300 -0.007 0.000 0.841 199 V CB 0.740 32.530 31.823 -0.054 0.000 0.991 199 V HN 0.903 nan 8.190 nan 0.000 0.437 200 W N 6.213 127.366 121.300 -0.245 0.000 2.664 200 W HA 0.353 5.013 4.660 0.000 0.000 0.314 200 W C 0.284 176.682 176.519 -0.200 0.000 1.010 200 W CA -0.473 56.731 57.345 -0.236 0.000 1.306 200 W CB 0.784 30.150 29.460 -0.157 0.000 1.254 200 W HN 0.875 nan 8.180 nan 0.000 0.404 201 H N 1.977 120.515 119.070 -0.887 0.000 3.080 201 H HA -0.179 4.377 4.556 0.000 0.000 0.254 201 H C 1.138 176.031 175.328 -0.725 0.000 1.179 201 H CA 1.996 57.559 56.048 -0.809 0.000 1.144 201 H CB -1.553 27.915 29.762 -0.489 0.000 1.261 201 H HN 0.473 nan 8.280 nan 0.000 0.333 202 T N -2.865 111.182 114.554 -0.846 0.000 3.144 202 T HA 0.541 4.891 4.350 0.000 0.000 0.290 202 T C 0.906 175.154 174.700 -0.753 0.000 0.966 202 T CA 0.437 62.188 62.100 -0.581 0.000 0.907 202 T CB 1.741 70.457 68.868 -0.252 0.000 1.152 202 T HN 0.708 nan 8.240 nan 0.000 0.532 203 G N 0.545 108.547 108.800 -1.331 0.000 2.322 203 G HA2 0.569 4.529 3.960 0.000 0.000 0.295 203 G HA3 0.569 4.529 3.960 0.000 0.000 0.295 203 G C -1.164 173.466 174.900 -0.450 0.000 1.369 203 G CA -0.406 44.282 45.100 -0.686 0.000 0.821 203 G HN 0.559 nan 8.290 nan 0.000 0.536 204 A N -0.387 122.464 122.820 0.052 0.000 2.498 204 A HA 0.576 4.896 4.320 0.000 0.000 0.239 204 A C 0.349 177.997 177.584 0.108 0.000 1.068 204 A CA 0.258 52.413 52.037 0.197 0.000 0.766 204 A CB -0.093 19.011 19.000 0.174 0.000 1.003 204 A HN 0.676 nan 8.150 nan 0.000 0.497 205 N N 0.006 118.816 118.700 0.183 0.000 2.321 205 N HA 0.593 5.333 4.740 0.000 0.000 0.299 205 N C -0.510 175.120 175.510 0.199 0.000 1.048 205 N CA -0.274 52.894 53.050 0.196 0.000 0.836 205 N CB 1.982 40.635 38.487 0.277 0.000 1.269 205 N HN 0.862 nan 8.380 nan 0.000 0.486 206 A N 1.600 124.516 122.820 0.160 0.000 2.320 206 A HA 0.643 4.963 4.320 0.000 0.000 0.334 206 A C -0.671 176.953 177.584 0.067 0.000 1.147 206 A CA -0.542 51.562 52.037 0.112 0.000 0.820 206 A CB 0.511 19.549 19.000 0.064 0.000 1.218 206 A HN 0.503 nan 8.150 nan 0.000 0.482 207 L N 1.224 122.428 121.223 -0.032 0.000 2.436 207 L HA 0.449 4.789 4.340 0.000 0.000 0.265 207 L C 1.173 177.750 176.870 -0.488 0.000 1.168 207 L CA 0.550 55.145 54.840 -0.408 0.000 0.815 207 L CB 0.508 42.388 42.059 -0.298 0.000 1.109 207 L HN 0.792 nan 8.230 nan 0.000 0.462 208 A N 1.391 123.668 122.820 -0.904 0.000 2.546 208 A HA 0.256 4.576 4.320 0.000 0.000 0.243 208 A C 1.151 178.615 177.584 -0.201 0.000 1.063 208 A CA 0.461 52.291 52.037 -0.345 0.000 0.757 208 A CB -0.095 18.815 19.000 -0.150 0.000 0.991 208 A HN 0.900 nan 8.150 nan 0.000 0.503 209 S N 1.555 117.205 115.700 -0.083 0.000 2.527 209 S HA 0.036 4.506 4.470 0.000 0.000 0.222 209 S C 0.650 175.243 174.600 -0.012 0.000 0.985 209 S CA 0.889 59.065 58.200 -0.040 0.000 0.921 209 S CB -0.151 63.041 63.200 -0.014 0.000 0.772 209 S HN 0.647 nan 8.310 nan 0.000 0.529 210 T N 2.921 117.475 114.554 -0.001 0.000 2.771 210 T HA 0.710 5.060 4.350 0.000 0.000 0.281 210 T C 0.032 174.756 174.700 0.040 0.000 0.982 210 T CA -0.418 61.694 62.100 0.021 0.000 0.978 210 T CB 1.429 70.312 68.868 0.026 0.000 0.930 210 T HN 0.459 nan 8.240 nan 0.000 0.447 211 A N 2.089 124.938 122.820 0.048 0.000 2.511 211 A HA 0.535 4.855 4.320 0.000 0.000 0.242 211 A C 1.570 179.186 177.584 0.053 0.000 1.069 211 A CA 0.520 52.599 52.037 0.070 0.000 0.763 211 A CB -0.701 18.340 19.000 0.068 0.000 1.001 211 A HN 1.601 nan 8.150 nan 0.000 0.498 212 G N 1.735 110.562 108.800 0.044 0.000 2.234 212 G HA2 -0.172 3.788 3.960 0.000 0.000 0.235 212 G HA3 -0.172 3.788 3.960 0.000 0.000 0.235 212 G C -0.161 174.737 174.900 -0.003 0.000 0.997 212 G CA 0.299 45.398 45.100 -0.003 0.000 0.623 212 G HN 0.813 nan 8.290 nan 0.000 0.514 213 D N 2.538 122.967 120.400 0.049 0.000 2.210 213 D HA 0.530 5.170 4.640 0.000 0.000 0.249 213 D C -1.781 174.582 176.300 0.105 0.000 1.078 213 D CA -1.261 52.779 54.000 0.067 0.000 0.875 213 D CB 1.902 42.754 40.800 0.086 0.000 1.175 213 D HN 0.225 nan 8.370 nan 0.000 0.440 214 P HA 0.230 nan 4.420 nan 0.000 0.276 214 P C -1.071 176.196 177.300 -0.055 0.000 1.252 214 P CA -0.306 62.701 63.100 -0.155 0.000 0.802 214 P CB 0.616 32.163 31.700 -0.256 0.000 1.035 215 Y N -2.099 117.914 120.300 -0.478 0.000 2.656 215 Y HA 0.737 5.287 4.550 0.000 0.000 0.334 215 Y C -1.737 173.766 175.900 -0.662 0.000 1.179 215 Y CA -1.507 56.394 58.100 -0.332 0.000 1.050 215 Y CB 0.694 39.142 38.460 -0.020 0.000 1.308 215 Y HN 0.109 nan 8.280 nan 0.000 0.456 216 F N 2.134 122.162 119.950 0.130 0.000 2.578 216 F HA 0.730 5.257 4.527 0.000 0.000 0.311 216 F C -0.989 175.042 175.800 0.386 0.000 1.094 216 F CA -1.176 56.853 58.000 0.049 0.000 0.923 216 F CB 2.165 41.010 39.000 -0.258 0.000 1.230 216 F HN 0.294 nan 8.300 nan 0.000 0.450 217 I N 2.415 123.352 120.570 0.611 0.000 2.439 217 I HA 0.475 4.645 4.170 0.000 0.000 0.285 217 I C -0.031 176.293 176.117 0.345 0.000 1.021 217 I CA -0.954 60.656 61.300 0.516 0.000 1.091 217 I CB 1.133 39.418 38.000 0.476 0.000 1.242 217 I HN 0.721 nan 8.210 nan 0.000 0.439 218 A N 5.279 128.074 122.820 -0.042 0.000 2.371 218 A HA 0.243 4.563 4.320 0.000 0.000 0.257 218 A C 0.503 178.047 177.584 -0.068 0.000 1.089 218 A CA -0.291 51.349 52.037 -0.661 0.000 0.794 218 A CB 0.042 18.070 19.000 -1.621 0.000 1.029 218 A HN 0.743 nan 8.150 nan 0.000 0.488 219 N N 0.835 119.507 118.700 -0.046 0.000 2.332 219 N HA 0.208 4.948 4.740 0.000 0.000 0.274 219 N C 1.247 176.782 175.510 0.041 0.000 1.351 219 N CA 1.941 55.060 53.050 0.116 0.000 0.875 219 N CB -0.126 38.438 38.487 0.130 0.000 1.140 219 N HN 1.433 nan 8.380 nan 0.000 0.489 220 G N 2.697 111.536 108.800 0.064 0.000 2.176 220 G HA2 -0.280 3.680 3.960 0.000 0.000 0.253 220 G HA3 -0.280 3.680 3.960 0.000 0.000 0.253 220 G C 0.588 175.377 174.900 -0.184 0.000 0.979 220 G CA 0.343 45.382 45.100 -0.102 0.000 0.641 220 G HN 0.657 nan 8.290 nan 0.000 0.530 221 W N 1.158 122.454 121.300 -0.006 0.000 3.278 221 W HA 0.534 5.194 4.660 0.000 0.000 0.308 221 W C 1.670 178.216 176.519 0.045 0.000 1.253 221 W CA -0.002 57.330 57.345 -0.021 0.000 1.759 221 W CB 0.433 29.829 29.460 -0.106 0.000 1.093 221 W HN 0.500 nan 8.180 nan 0.000 0.648 222 G N 1.243 110.224 108.800 0.301 0.000 2.537 222 G HA2 0.424 4.384 3.960 0.000 0.000 0.297 222 G HA3 0.424 4.384 3.960 0.000 0.000 0.297 222 G C -2.369 172.640 174.900 0.183 0.000 1.310 222 G CA -1.208 44.057 45.100 0.275 0.000 1.027 222 G HN -0.338 nan 8.290 nan 0.000 0.505 223 P HA 0.262 nan 4.420 nan 0.000 0.271 223 P C -0.941 176.389 177.300 0.051 0.000 1.218 223 P CA 0.140 63.280 63.100 0.067 0.000 0.780 223 P CB 1.238 33.002 31.700 0.107 0.000 0.901 224 K N 1.567 121.897 120.400 -0.117 0.000 2.482 224 K HA 0.591 4.911 4.320 0.000 0.000 0.257 224 K C -1.164 175.244 176.600 -0.320 0.000 0.969 224 K CA -0.600 55.667 56.287 -0.033 0.000 0.842 224 K CB 1.897 34.453 32.500 0.094 0.000 1.359 224 K HN 0.362 nan 8.250 nan 0.000 0.441 225 Y N 0.678 121.059 120.300 0.135 0.000 2.457 225 Y HA 0.407 4.957 4.550 0.000 0.000 0.343 225 Y C -0.987 174.941 175.900 0.047 0.000 0.994 225 Y CA -1.016 57.154 58.100 0.117 0.000 1.031 225 Y CB 1.590 40.080 38.460 0.050 0.000 1.246 225 Y HN 0.341 nan 8.280 nan 0.000 0.449 226 L N 4.418 125.694 121.223 0.087 0.000 2.282 226 L HA 0.527 4.867 4.340 0.000 0.000 0.288 226 L C -0.725 176.109 176.870 -0.060 0.000 1.033 226 L CA -0.233 54.489 54.840 -0.197 0.000 0.807 226 L CB 0.802 42.373 42.059 -0.812 0.000 1.209 226 L HN 0.706 nan 8.230 nan 0.000 0.423 227 N N 2.221 120.907 118.700 -0.022 0.000 2.392 227 N HA 0.269 5.009 4.740 0.000 0.000 0.283 227 N C -0.363 175.151 175.510 0.008 0.000 1.003 227 N CA 0.095 53.150 53.050 0.008 0.000 0.892 227 N CB 1.719 40.232 38.487 0.044 0.000 1.193 227 N HN 0.722 nan 8.380 nan 0.000 0.487 228 S N 2.238 117.916 115.700 -0.035 0.000 2.663 228 S HA 0.105 4.575 4.470 0.000 0.000 0.243 228 S C 0.941 175.392 174.600 -0.249 0.000 1.009 228 S CA -0.392 57.759 58.200 -0.082 0.000 0.988 228 S CB 0.272 63.489 63.200 0.029 0.000 0.896 228 S HN 0.613 nan 8.310 nan 0.000 0.502 229 Q N 0.402 119.981 119.800 -0.368 0.000 2.172 229 Q HA 0.022 4.363 4.340 0.000 0.000 0.200 229 Q C -0.201 175.285 176.000 -0.856 0.000 0.964 229 Q CA 1.135 56.498 55.803 -0.733 0.000 0.855 229 Q CB -0.194 27.825 28.738 -1.198 0.000 0.918 229 Q HN 0.857 nan 8.270 nan 0.000 0.444 230 Y N -0.739 119.491 120.300 -0.117 0.000 2.629 230 Y HA 0.507 5.057 4.550 0.000 0.000 0.282 230 Y C 0.543 176.325 175.900 -0.197 0.000 0.994 230 Y CA -0.217 57.787 58.100 -0.159 0.000 1.126 230 Y CB 0.871 39.267 38.460 -0.107 0.000 1.187 230 Y HN 0.124 nan 8.280 nan 0.000 0.600 231 G N -0.365 108.319 108.800 -0.194 0.000 2.466 231 G HA2 -0.160 3.801 3.960 0.000 0.000 0.316 231 G HA3 -0.160 3.801 3.960 0.000 0.000 0.316 231 G C -1.710 173.049 174.900 -0.234 0.000 1.270 231 G CA -1.301 43.661 45.100 -0.230 0.000 0.982 231 G HN -0.019 nan 8.290 nan 0.000 0.506 232 Y N 1.574 121.817 120.300 -0.095 0.000 2.335 232 Y HA 0.653 5.203 4.550 0.000 0.000 0.339 232 Y C 0.856 176.614 175.900 -0.236 0.000 0.987 232 Y CA -0.373 57.582 58.100 -0.243 0.000 1.140 232 Y CB 1.762 39.930 38.460 -0.487 0.000 1.173 232 Y HN 0.534 nan 8.280 nan 0.000 0.486 233 Q N 3.850 123.678 119.800 0.047 0.000 2.323 233 Q HA 0.608 4.948 4.340 0.000 0.000 0.271 233 Q C -1.256 174.751 176.000 0.013 0.000 1.048 233 Q CA -0.676 55.138 55.803 0.018 0.000 0.792 233 Q CB 2.856 31.612 28.738 0.030 0.000 1.280 233 Q HN 0.618 nan 8.270 nan 0.000 0.441 234 I N 2.423 123.012 120.570 0.033 0.000 2.355 234 I HA 0.340 4.510 4.170 0.000 0.000 0.288 234 I C -0.563 175.568 176.117 0.022 0.000 0.999 234 I CA -0.967 60.366 61.300 0.055 0.000 1.163 234 I CB 1.544 39.636 38.000 0.153 0.000 1.316 234 I HN 0.243 nan 8.210 nan 0.000 0.454 235 V N 5.728 125.667 119.914 0.042 0.000 2.394 235 V HA 0.551 4.671 4.120 0.000 0.000 0.282 235 V C 0.430 176.560 176.094 0.061 0.000 1.031 235 V CA -0.514 61.776 62.300 -0.017 0.000 0.881 235 V CB 1.480 33.271 31.823 -0.054 0.000 0.982 235 V HN 0.827 nan 8.190 nan 0.000 0.451 236 A N 7.476 130.258 122.820 -0.063 0.000 2.511 236 A HA 0.749 5.069 4.320 0.000 0.000 0.340 236 A C -2.662 174.810 177.584 -0.188 0.000 1.396 236 A CA -1.696 50.319 52.037 -0.036 0.000 0.887 236 A CB 0.367 19.338 19.000 -0.049 0.000 1.145 236 A HN 0.625 nan 8.150 nan 0.000 0.497 237 P HA 0.163 nan 4.420 nan 0.000 0.268 237 P C -0.025 177.372 177.300 0.162 0.000 1.205 237 P CA 0.172 63.263 63.100 -0.015 0.000 0.771 237 P CB 0.354 32.102 31.700 0.080 0.000 0.858 238 F N 0.944 120.855 119.950 -0.064 0.000 2.577 238 F HA 0.196 4.723 4.527 0.000 0.000 0.276 238 F C 0.625 176.484 175.800 0.098 0.000 1.032 238 F CA 0.322 58.240 58.000 -0.136 0.000 1.297 238 F CB 0.092 38.660 39.000 -0.719 0.000 1.061 238 F HN -0.023 nan 8.300 nan 0.000 0.680 239 V N 0.746 120.756 119.914 0.161 0.000 2.686 239 V HA 0.527 4.647 4.120 0.000 0.000 0.306 239 V C -0.125 175.894 176.094 -0.124 0.000 1.065 239 V CA -0.584 61.730 62.300 0.025 0.000 0.894 239 V CB 1.765 33.426 31.823 -0.270 0.000 1.004 239 V HN 0.275 nan 8.190 nan 0.000 0.424 240 T N 1.136 115.634 114.554 -0.094 0.000 2.858 240 T HA 0.729 5.079 4.350 0.000 0.000 0.285 240 T C 1.251 175.878 174.700 -0.121 0.000 1.052 240 T CA 0.075 62.107 62.100 -0.113 0.000 1.009 240 T CB 1.939 70.773 68.868 -0.057 0.000 1.241 240 T HN 0.794 nan 8.240 nan 0.000 0.542 241 A N 0.578 123.345 122.820 -0.088 0.000 1.948 241 A HA -0.036 4.284 4.320 0.000 0.000 0.220 241 A C 2.337 179.911 177.584 -0.017 0.000 1.177 241 A CA 2.633 54.637 52.037 -0.055 0.000 0.636 241 A CB -1.986 16.997 19.000 -0.028 0.000 0.815 241 A HN 0.932 nan 8.150 nan 0.000 0.449 242 T N -0.208 114.341 114.554 -0.009 0.000 2.699 242 T HA -0.206 4.144 4.350 0.000 0.000 0.268 242 T C 2.025 176.753 174.700 0.046 0.000 1.036 242 T CA 2.109 64.217 62.100 0.013 0.000 1.147 242 T CB -0.236 68.633 68.868 0.001 0.000 0.862 242 T HN 0.652 nan 8.240 nan 0.000 0.446 243 Q N 0.261 120.100 119.800 0.066 0.000 2.259 243 Q HA 0.419 4.759 4.340 0.000 0.000 0.201 243 Q C 2.472 178.626 176.000 0.257 0.000 0.938 243 Q CA 0.956 56.874 55.803 0.191 0.000 0.872 243 Q CB -0.413 28.513 28.738 0.313 0.000 0.971 243 Q HN 0.498 nan 8.270 nan 0.000 0.494 244 A N -0.046 122.807 122.820 0.055 0.000 1.930 244 A HA -0.168 4.152 4.320 0.000 0.000 0.217 244 A C 0.763 178.439 177.584 0.153 0.000 1.175 244 A CA 0.902 52.957 52.037 0.030 0.000 0.627 244 A CB -0.032 18.781 19.000 -0.311 0.000 0.815 244 A HN 0.264 nan 8.150 nan 0.000 0.443 245 Q N -0.761 119.094 119.800 0.092 0.000 1.669 245 Q HA -0.251 4.089 4.340 0.000 0.000 0.383 245 Q C 0.713 176.771 176.000 0.097 0.000 0.879 245 Q CA 1.767 57.623 55.803 0.089 0.000 0.787 245 Q CB -1.541 27.259 28.738 0.103 0.000 3.896 245 Q HN 0.867 nan 8.270 nan 0.000 0.687 246 D N 0.499 120.960 120.400 0.102 0.000 2.378 246 D HA -0.083 4.557 4.640 0.000 0.000 0.222 246 D C 1.340 177.719 176.300 0.131 0.000 0.980 246 D CA 1.599 55.658 54.000 0.099 0.000 0.907 246 D CB -0.444 40.403 40.800 0.079 0.000 0.899 246 D HN 0.657 nan 8.370 nan 0.000 0.527 247 T N -1.787 112.882 114.554 0.191 0.000 3.051 247 T HA -0.194 4.156 4.350 0.000 0.000 0.269 247 T C 0.947 175.822 174.700 0.292 0.000 1.127 247 T CA 0.415 62.668 62.100 0.255 0.000 1.107 247 T CB -0.699 68.411 68.868 0.404 0.000 0.898 247 T HN 0.148 nan 8.240 nan 0.000 0.517 248 N N 1.652 120.477 118.700 0.210 0.000 2.614 248 N HA -0.194 4.546 4.740 0.000 0.000 0.276 248 N C -0.615 175.034 175.510 0.232 0.000 1.119 248 N CA 1.045 54.191 53.050 0.160 0.000 0.742 248 N CB -1.938 36.628 38.487 0.131 0.000 0.900 248 N HN 0.965 nan 8.380 nan 0.000 0.549 249 Y N -2.225 118.070 120.300 -0.009 0.000 2.750 249 Y HA 0.750 5.301 4.550 0.000 0.000 0.335 249 Y C -0.662 175.188 175.900 -0.084 0.000 1.252 249 Y CA -0.503 57.567 58.100 -0.050 0.000 1.064 249 Y CB 0.462 38.876 38.460 -0.075 0.000 1.321 249 Y HN 0.238 nan 8.280 nan 0.000 0.451 250 T N 0.507 114.975 114.554 -0.142 0.000 2.906 250 T HA 0.768 5.118 4.350 0.000 0.000 0.295 250 T C -1.888 172.754 174.700 -0.096 0.000 1.075 250 T CA -0.646 61.315 62.100 -0.231 0.000 1.005 250 T CB 2.054 70.852 68.868 -0.115 0.000 1.136 250 T HN 1.127 nan 8.240 nan 0.000 0.498 251 L N 1.478 122.636 121.223 -0.109 0.000 2.472 251 L HA 0.852 5.192 4.340 0.000 0.000 0.260 251 L C -0.819 175.969 176.870 -0.136 0.000 0.963 251 L CA 0.275 55.075 54.840 -0.067 0.000 0.829 251 L CB 2.071 44.161 42.059 0.052 0.000 1.348 251 L HN 1.383 nan 8.230 nan 0.000 0.408 252 S N 0.520 116.051 115.700 -0.281 0.000 2.656 252 S HA 0.729 5.199 4.470 0.000 0.000 0.265 252 S C -0.870 173.306 174.600 -0.707 0.000 1.132 252 S CA -0.265 57.532 58.200 -0.673 0.000 0.819 252 S CB 1.084 64.063 63.200 -0.369 0.000 1.119 252 S HN 0.985 nan 8.310 nan 0.000 0.476 253 T N -0.723 113.355 114.554 -0.793 0.000 2.888 253 T HA 0.800 5.150 4.350 0.000 0.000 0.284 253 T C -0.523 173.988 174.700 -0.316 0.000 1.017 253 T CA -0.792 61.037 62.100 -0.453 0.000 1.022 253 T CB 0.759 69.444 68.868 -0.305 0.000 1.013 253 T HN 0.695 nan 8.240 nan 0.000 0.465 254 I N 2.062 122.464 120.570 -0.280 0.000 2.447 254 I HA 0.356 4.526 4.170 0.000 0.000 0.287 254 I C -0.124 175.849 176.117 -0.240 0.000 1.023 254 I CA -0.770 60.366 61.300 -0.274 0.000 1.083 254 I CB 2.105 39.862 38.000 -0.406 0.000 1.245 254 I HN 0.642 nan 8.210 nan 0.000 0.434 255 S N 7.316 122.917 115.700 -0.166 0.000 2.525 255 S HA 0.743 5.213 4.470 0.000 0.000 0.290 255 S C -0.368 174.123 174.600 -0.181 0.000 1.152 255 S CA -0.633 57.419 58.200 -0.246 0.000 1.072 255 S CB 1.433 64.582 63.200 -0.086 0.000 1.027 255 S HN 0.453 nan 8.310 nan 0.000 0.500 256 M N 2.193 121.628 119.600 -0.275 0.000 2.457 256 M HA 0.406 4.886 4.480 0.000 0.000 0.300 256 M C -0.038 176.235 176.300 -0.046 0.000 1.141 256 M CA -0.605 54.625 55.300 -0.117 0.000 0.901 256 M CB 2.335 34.894 32.600 -0.068 0.000 1.687 256 M HN 0.692 nan 8.290 nan 0.000 0.449 257 S N 0.280 115.867 115.700 -0.189 0.000 2.713 257 S HA 0.661 5.131 4.470 0.000 0.000 0.277 257 S C 0.258 174.915 174.600 0.095 0.000 1.168 257 S CA -0.534 57.553 58.200 -0.189 0.000 0.994 257 S CB 0.943 63.680 63.200 -0.773 0.000 1.054 257 S HN 0.765 nan 8.310 nan 0.000 0.555 258 T N -1.014 113.703 114.554 0.271 0.000 2.766 258 T HA 0.382 4.732 4.350 0.000 0.000 0.295 258 T C 0.035 174.802 174.700 0.111 0.000 1.024 258 T CA -0.533 61.701 62.100 0.223 0.000 1.018 258 T CB -0.057 68.986 68.868 0.291 0.000 1.002 258 T HN 0.608 nan 8.240 nan 0.000 0.532 259 T N 3.743 118.281 114.554 -0.025 0.000 2.743 259 T HA 0.417 4.767 4.350 0.000 0.000 0.293 259 T C -2.006 172.490 174.700 -0.339 0.000 0.945 259 T CA -0.827 61.161 62.100 -0.187 0.000 1.030 259 T CB 0.646 69.396 68.868 -0.196 0.000 0.912 259 T HN 0.587 nan 8.240 nan 0.000 0.483 260 P HA 0.102 nan 4.420 nan 0.000 0.269 260 P C 0.976 177.984 177.300 -0.487 0.000 1.215 260 P CA -0.314 62.284 63.100 -0.837 0.000 0.780 260 P CB 0.722 31.512 31.700 -1.516 0.000 0.898 261 S N 0.282 115.753 115.700 -0.383 0.000 2.440 261 S HA -0.165 4.305 4.470 0.000 0.000 0.238 261 S C 1.550 176.003 174.600 -0.244 0.000 1.010 261 S CA 1.695 59.742 58.200 -0.255 0.000 0.972 261 S CB -1.740 61.350 63.200 -0.183 0.000 0.774 261 S HN 0.703 nan 8.310 nan 0.000 0.501 262 T N -1.117 113.261 114.554 -0.294 0.000 3.148 262 T HA 0.319 4.669 4.350 0.000 0.000 0.253 262 T C 0.378 174.940 174.700 -0.229 0.000 1.134 262 T CA -0.153 61.803 62.100 -0.238 0.000 1.051 262 T CB -0.310 68.413 68.868 -0.243 0.000 0.959 262 T HN 0.202 nan 8.240 nan 0.000 0.525 263 V N 1.643 121.402 119.914 -0.259 0.000 2.513 263 V HA 0.429 4.550 4.120 0.000 0.000 0.299 263 V C 0.082 176.066 176.094 -0.184 0.000 1.035 263 V CA -0.810 61.362 62.300 -0.213 0.000 0.889 263 V CB 1.868 33.550 31.823 -0.235 0.000 0.988 263 V HN 0.311 nan 8.190 nan 0.000 0.440 264 T N 3.893 118.359 114.554 -0.146 0.000 2.771 264 T HA 0.332 4.682 4.350 0.000 0.000 0.291 264 T C -0.004 174.597 174.700 -0.166 0.000 0.954 264 T CA -0.225 61.782 62.100 -0.154 0.000 1.045 264 T CB 1.190 69.974 68.868 -0.140 0.000 0.917 264 T HN 0.390 nan 8.240 nan 0.000 0.484 265 V N 8.263 128.060 119.914 -0.194 0.000 2.493 265 V HA 0.107 4.227 4.120 0.000 0.000 0.292 265 V C -1.322 174.592 176.094 -0.299 0.000 1.016 265 V CA -1.106 61.062 62.300 -0.221 0.000 1.097 265 V CB -0.269 31.451 31.823 -0.171 0.000 0.947 265 V HN 0.746 nan 8.190 nan 0.000 0.479 266 P HA 0.212 nan 4.420 nan 0.000 0.274 266 P C -0.408 176.444 177.300 -0.747 0.000 1.237 266 P CA -0.270 62.385 63.100 -0.741 0.000 0.793 266 P CB 0.726 31.620 31.700 -1.344 0.000 0.977 267 T N 2.016 116.127 114.554 -0.738 0.000 2.771 267 T HA 0.368 4.718 4.350 0.000 0.000 0.281 267 T C -0.651 173.585 174.700 -0.774 0.000 0.982 267 T CA -0.033 61.730 62.100 -0.562 0.000 0.978 267 T CB 0.318 68.990 68.868 -0.327 0.000 0.930 267 T HN 0.340 nan 8.240 nan 0.000 0.447 268 W N 1.279 122.197 121.300 -0.636 0.000 2.647 268 W HA 0.695 5.356 4.660 0.000 0.000 0.353 268 W C 0.400 176.539 176.519 -0.634 0.000 1.080 268 W CA -0.698 56.184 57.345 -0.771 0.000 1.208 268 W CB 1.524 30.357 29.460 -1.045 0.000 1.396 268 W HN 0.505 nan 8.180 nan 0.000 0.573 269 S N 1.601 117.098 115.700 -0.340 0.000 2.584 269 S HA 0.659 5.129 4.470 0.000 0.000 0.280 269 S C -1.727 172.632 174.600 -0.401 0.000 1.162 269 S CA -0.685 57.431 58.200 -0.139 0.000 0.951 269 S CB 0.008 63.151 63.200 -0.096 0.000 1.108 269 S HN 0.274 nan 8.310 nan 0.000 0.464 270 F N 4.210 124.303 119.950 0.237 0.000 2.588 270 F HA 0.550 5.077 4.527 0.000 0.000 0.314 270 F C -1.466 174.418 175.800 0.140 0.000 1.069 270 F CA -1.733 56.378 58.000 0.186 0.000 0.931 270 F CB 1.771 40.897 39.000 0.211 0.000 1.260 270 F HN 0.334 nan 8.300 nan 0.000 0.465 271 P HA 0.011 nan 4.420 nan 0.000 0.217 271 P C 0.488 177.898 177.300 0.183 0.000 1.151 271 P CA 0.888 64.105 63.100 0.195 0.000 0.828 271 P CB 0.268 32.065 31.700 0.162 0.000 0.788 272 G N -0.218 108.706 108.800 0.206 0.000 2.412 272 G HA2 0.516 4.476 3.960 0.000 0.000 0.318 272 G HA3 0.516 4.476 3.960 0.000 0.000 0.318 272 G C -0.383 174.599 174.900 0.136 0.000 1.146 272 G CA -0.135 45.061 45.100 0.160 0.000 0.882 272 G HN 0.302 nan 8.290 nan 0.000 0.501 273 A N -0.550 122.327 122.820 0.095 0.000 2.425 273 A HA 0.541 4.861 4.320 0.000 0.000 0.242 273 A C 0.779 178.400 177.584 0.062 0.000 1.077 273 A CA 0.457 52.483 52.037 -0.018 0.000 0.781 273 A CB -0.387 18.612 19.000 -0.002 0.000 1.020 273 A HN 1.984 nan 8.150 nan 0.000 0.494 274 C N -1.191 118.006 119.300 -0.172 0.000 3.291 274 C HA 1.016 5.476 4.460 0.000 0.000 0.316 274 C C -0.204 174.575 174.990 -0.352 0.000 1.391 274 C CA -0.052 58.827 59.018 -0.232 0.000 1.394 274 C CB 0.920 28.473 27.740 -0.311 0.000 1.744 274 C HN 2.249 nan 8.230 nan 0.000 0.461 275 A N 0.532 123.063 122.820 -0.481 0.000 2.601 275 A HA 0.978 5.298 4.320 0.000 0.000 0.291 275 A C -1.290 176.070 177.584 -0.372 0.000 1.075 275 A CA -0.323 51.486 52.037 -0.379 0.000 0.671 275 A CB 1.144 20.127 19.000 -0.029 0.000 1.277 275 A HN 2.300 nan 8.150 nan 0.000 0.417 276 F N -1.113 118.635 119.950 -0.335 0.000 2.631 276 F HA 0.799 5.326 4.527 0.000 0.000 0.308 276 F C -0.889 174.757 175.800 -0.256 0.000 1.097 276 F CA -0.663 57.167 58.000 -0.284 0.000 0.952 276 F CB 1.764 40.656 39.000 -0.180 0.000 1.307 276 F HN 0.696 nan 8.300 nan 0.000 0.450 277 Q N 2.635 122.439 119.800 0.007 0.000 2.331 277 Q HA 0.614 4.954 4.340 0.000 0.000 0.267 277 Q C -1.563 174.437 176.000 -0.001 0.000 1.006 277 Q CA -0.985 54.755 55.803 -0.105 0.000 0.818 277 Q CB 2.358 30.982 28.738 -0.190 0.000 1.276 277 Q HN 0.820 nan 8.270 nan 0.000 0.450 278 V N 4.726 124.642 119.914 0.004 0.000 2.585 278 V HA -0.053 4.067 4.120 0.000 0.000 0.296 278 V C 0.694 176.756 176.094 -0.053 0.000 1.035 278 V CA 0.311 62.611 62.300 0.001 0.000 1.084 278 V CB 1.234 33.059 31.823 0.004 0.000 0.953 278 V HN 0.886 nan 8.190 nan 0.000 0.483 279 Q N 2.693 122.489 119.800 -0.006 0.000 2.387 279 Q HA 0.244 4.584 4.340 0.000 0.000 0.212 279 Q C 0.669 176.713 176.000 0.073 0.000 0.925 279 Q CA 0.611 56.447 55.803 0.055 0.000 0.901 279 Q CB 0.707 29.534 28.738 0.149 0.000 1.020 279 Q HN 0.879 nan 8.270 nan 0.000 0.545 280 E N -1.064 119.182 120.200 0.077 0.000 2.314 280 E HA 0.472 4.822 4.350 0.000 0.000 0.272 280 E C -0.528 176.122 176.600 0.083 0.000 0.884 280 E CA -0.006 56.463 56.400 0.115 0.000 0.753 280 E CB 1.620 31.448 29.700 0.213 0.000 1.213 280 E HN 0.218 nan 8.360 nan 0.000 0.432 281 G N 2.629 111.488 108.800 0.099 0.000 2.548 281 G HA2 -0.154 3.806 3.960 0.000 0.000 0.208 281 G HA3 -0.154 3.806 3.960 0.000 0.000 0.208 281 G C -1.104 173.821 174.900 0.042 0.000 1.308 281 G CA -0.499 44.649 45.100 0.080 0.000 0.924 281 G HN 0.581 nan 8.290 nan 0.000 0.540 282 R N -1.015 119.501 120.500 0.027 0.000 2.514 282 R HA 0.582 4.922 4.340 0.000 0.000 0.296 282 R C -1.148 175.146 176.300 -0.011 0.000 1.012 282 R CA -0.750 55.356 56.100 0.011 0.000 0.897 282 R CB 2.430 32.738 30.300 0.014 0.000 1.184 282 R HN 0.517 nan 8.270 nan 0.000 0.440 283 V N 3.621 123.524 119.914 -0.017 0.000 2.487 283 V HA 0.359 4.479 4.120 0.000 0.000 0.298 283 V C -0.078 175.968 176.094 -0.080 0.000 1.028 283 V CA -0.902 61.373 62.300 -0.042 0.000 0.860 283 V CB 2.203 34.022 31.823 -0.006 0.000 0.991 283 V HN 0.441 nan 8.190 nan 0.000 0.427 284 V N 5.364 125.102 119.914 -0.294 0.000 2.439 284 V HA 0.529 4.649 4.120 0.000 0.000 0.282 284 V C -0.080 175.910 176.094 -0.175 0.000 1.039 284 V CA -0.380 61.707 62.300 -0.355 0.000 0.913 284 V CB 1.792 33.123 31.823 -0.820 0.000 0.983 284 V HN 0.604 nan 8.190 nan 0.000 0.460 285 V N 5.123 125.036 119.914 -0.002 0.000 2.735 285 V HA 0.565 4.686 4.120 0.000 0.000 0.310 285 V C -0.644 175.524 176.094 0.123 0.000 1.061 285 V CA -0.345 62.042 62.300 0.146 0.000 0.913 285 V CB 1.977 33.902 31.823 0.169 0.000 1.005 285 V HN 0.995 nan 8.190 nan 0.000 0.428 286 Q N 5.581 125.503 119.800 0.203 0.000 2.309 286 Q HA 0.630 4.970 4.340 0.000 0.000 0.270 286 Q C -1.800 174.344 176.000 0.240 0.000 1.023 286 Q CA -0.502 55.414 55.803 0.188 0.000 0.758 286 Q CB 1.714 30.559 28.738 0.177 0.000 1.247 286 Q HN 0.781 nan 8.270 nan 0.000 0.455 287 I N 3.817 124.510 120.570 0.205 0.000 2.418 287 I HA 0.549 4.719 4.170 0.000 0.000 0.287 287 I C 0.837 177.120 176.117 0.278 0.000 1.008 287 I CA -0.403 61.028 61.300 0.218 0.000 1.104 287 I CB 1.692 39.730 38.000 0.062 0.000 1.264 287 I HN 0.945 nan 8.210 nan 0.000 0.438 288 G N 5.207 114.160 108.800 0.255 0.000 2.582 288 G HA2 -0.368 3.592 3.960 0.000 0.000 0.288 288 G HA3 -0.368 3.592 3.960 0.000 0.000 0.288 288 G C 0.154 175.175 174.900 0.202 0.000 1.247 288 G CA 0.641 45.886 45.100 0.243 0.000 0.972 288 G HN 0.808 nan 8.290 nan 0.000 0.557 289 D N 0.328 120.807 120.400 0.132 0.000 3.060 289 D HA 0.497 5.137 4.640 0.000 0.000 0.245 289 D C -0.334 175.843 176.300 -0.204 0.000 1.274 289 D CA -0.141 53.834 54.000 -0.042 0.000 0.864 289 D CB -0.470 40.257 40.800 -0.122 0.000 1.073 289 D HN 0.376 nan 8.370 nan 0.000 0.473 290 Y N -0.273 120.064 120.300 0.062 0.000 2.524 290 Y HA 0.625 5.175 4.550 0.000 0.000 0.344 290 Y C 0.569 176.503 175.900 0.055 0.000 1.012 290 Y CA -1.538 56.597 58.100 0.059 0.000 1.068 290 Y CB 1.592 40.090 38.460 0.063 0.000 1.249 290 Y HN 0.008 nan 8.280 nan 0.000 0.468 291 A N 1.480 124.420 122.820 0.201 0.000 2.445 291 A HA 0.580 4.900 4.320 0.000 0.000 0.242 291 A C 0.194 177.859 177.584 0.135 0.000 1.075 291 A CA -0.058 52.059 52.037 0.133 0.000 0.777 291 A CB -0.340 18.721 19.000 0.102 0.000 1.013 291 A HN 0.895 nan 8.150 nan 0.000 0.493 292 A N 1.884 124.769 122.820 0.109 0.000 2.483 292 A HA 0.529 4.849 4.320 0.000 0.000 0.238 292 A C 0.550 178.172 177.584 0.063 0.000 1.070 292 A CA 0.661 52.754 52.037 0.092 0.000 0.770 292 A CB -0.188 18.870 19.000 0.098 0.000 1.008 292 A HN 0.972 nan 8.150 nan 0.000 0.497 293 T N 1.391 115.966 114.554 0.035 0.000 2.912 293 T HA 0.431 4.781 4.350 0.000 0.000 0.299 293 T C -0.774 173.918 174.700 -0.014 0.000 1.052 293 T CA -0.552 61.557 62.100 0.016 0.000 0.996 293 T CB 1.573 70.448 68.868 0.011 0.000 1.070 293 T HN 0.738 nan 8.240 nan 0.000 0.465 294 E N 2.056 122.248 120.200 -0.013 0.000 2.156 294 E HA 0.513 4.863 4.350 0.000 0.000 0.279 294 E C -1.236 175.354 176.600 -0.016 0.000 0.965 294 E CA -0.677 55.707 56.400 -0.027 0.000 0.789 294 E CB 0.629 30.319 29.700 -0.017 0.000 1.098 294 E HN 0.277 nan 8.360 nan 0.000 0.397 295 L N 3.140 124.356 121.223 -0.012 0.000 2.334 295 L HA 0.592 4.932 4.340 0.000 0.000 0.275 295 L C 0.629 177.497 176.870 -0.004 0.000 1.036 295 L CA -0.086 54.745 54.840 -0.014 0.000 0.807 295 L CB 1.874 43.927 42.059 -0.010 0.000 1.231 295 L HN 0.658 nan 8.230 nan 0.000 0.438 296 G N -0.397 108.395 108.800 -0.014 0.000 3.175 296 G HA2 0.484 4.444 3.960 0.000 0.000 0.255 296 G HA3 0.484 4.444 3.960 0.000 0.000 0.255 296 G C -0.722 174.156 174.900 -0.037 0.000 1.352 296 G CA -0.316 44.783 45.100 -0.003 0.000 1.037 296 G HN 0.650 nan 8.290 nan 0.000 0.556 297 S N -0.897 114.791 115.700 -0.020 0.000 2.784 297 S HA 0.331 4.801 4.470 0.000 0.000 0.322 297 S C 1.552 175.972 174.600 -0.299 0.000 1.234 297 S CA 0.935 59.088 58.200 -0.078 0.000 1.064 297 S CB 0.015 63.228 63.200 0.023 0.000 0.787 297 S HN 2.614 nan 8.310 nan 0.000 0.506 298 G N 2.657 111.153 108.800 -0.506 0.000 2.189 298 G HA2 -0.246 3.714 3.960 0.000 0.000 0.267 298 G HA3 -0.246 3.714 3.960 0.000 0.000 0.267 298 G C -0.202 174.302 174.900 -0.660 0.000 0.975 298 G CA 0.315 44.811 45.100 -1.008 0.000 0.644 298 G HN 0.823 nan 8.290 nan 0.000 0.537 299 D N 0.057 120.240 120.400 -0.362 0.000 2.372 299 D HA 0.482 5.122 4.640 0.000 0.000 0.243 299 D C 0.466 176.557 176.300 -0.348 0.000 1.121 299 D CA 0.137 53.964 54.000 -0.288 0.000 0.898 299 D CB 1.784 42.488 40.800 -0.159 0.000 1.202 299 D HN 0.179 nan 8.370 nan 0.000 0.428 300 V N 1.018 120.697 119.914 -0.392 0.000 2.495 300 V HA 0.665 4.785 4.120 0.000 0.000 0.298 300 V C 0.028 175.825 176.094 -0.496 0.000 1.031 300 V CA -0.899 61.139 62.300 -0.437 0.000 0.871 300 V CB 1.668 33.263 31.823 -0.381 0.000 0.988 300 V HN 0.673 nan 8.190 nan 0.000 0.432 301 A N 4.426 126.773 122.820 -0.788 0.000 2.330 301 A HA 0.867 5.187 4.320 0.000 0.000 0.327 301 A C -1.262 175.877 177.584 -0.741 0.000 1.155 301 A CA -0.401 51.135 52.037 -0.834 0.000 0.803 301 A CB 0.985 19.273 19.000 -1.187 0.000 1.208 301 A HN 0.801 nan 8.150 nan 0.000 0.477 302 F N 2.673 122.106 119.950 -0.862 0.000 2.493 302 F HA 0.733 5.260 4.527 0.000 0.000 0.329 302 F C -1.170 174.312 175.800 -0.530 0.000 1.126 302 F CA -1.044 56.510 58.000 -0.743 0.000 0.937 302 F CB 1.341 39.678 39.000 -1.105 0.000 1.146 302 F HN 0.362 nan 8.300 nan 0.000 0.442 303 I N 8.234 128.012 120.570 -1.320 0.000 2.382 303 I HA 0.395 4.565 4.170 0.000 0.000 0.285 303 I C -2.386 173.142 176.117 -0.981 0.000 1.007 303 I CA -2.204 58.549 61.300 -0.912 0.000 1.142 303 I CB 1.498 39.046 38.000 -0.754 0.000 1.289 303 I HN 0.433 nan 8.210 nan 0.000 0.453 304 P HA 0.119 nan 4.420 nan 0.000 0.269 304 P C 0.328 177.587 177.300 -0.067 0.000 1.209 304 P CA -0.266 62.713 63.100 -0.201 0.000 0.776 304 P CB 0.562 32.305 31.700 0.073 0.000 0.876 305 G N 1.285 110.094 108.800 0.015 0.000 2.414 305 G HA2 0.315 4.275 3.960 0.000 0.000 0.236 305 G HA3 0.315 4.275 3.960 0.000 0.000 0.236 305 G C 1.037 176.006 174.900 0.115 0.000 1.293 305 G CA 0.294 45.452 45.100 0.097 0.000 0.869 305 G HN 0.865 nan 8.290 nan 0.000 0.556 306 G N -0.062 108.826 108.800 0.147 0.000 2.179 306 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 306 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 306 G C 0.308 175.283 174.900 0.124 0.000 0.977 306 G CA 0.376 45.548 45.100 0.121 0.000 0.641 306 G HN 1.272 nan 8.290 nan 0.000 0.533 307 V N 1.419 121.426 119.914 0.155 0.000 2.439 307 V HA 0.419 4.539 4.120 0.000 0.000 0.282 307 V C 0.649 176.898 176.094 0.258 0.000 1.039 307 V CA -0.728 61.674 62.300 0.171 0.000 0.913 307 V CB 1.662 33.571 31.823 0.145 0.000 0.983 307 V HN 0.387 nan 8.190 nan 0.000 0.460 308 E N 4.173 124.491 120.200 0.196 0.000 2.373 308 E HA 0.481 4.831 4.350 0.000 0.000 0.267 308 E C -0.933 175.855 176.600 0.314 0.000 1.032 308 E CA 0.034 56.538 56.400 0.173 0.000 0.889 308 E CB 0.986 30.720 29.700 0.056 0.000 0.984 308 E HN 0.571 nan 8.360 nan 0.000 0.425 309 F N -0.620 119.427 119.950 0.162 0.000 2.668 309 F HA 0.636 5.163 4.527 0.000 0.000 0.309 309 F C -1.299 174.658 175.800 0.263 0.000 1.117 309 F CA -1.231 56.890 58.000 0.202 0.000 0.951 309 F CB 1.321 40.453 39.000 0.219 0.000 1.323 309 F HN 0.104 nan 8.300 nan 0.000 0.451 310 K N 1.387 122.024 120.400 0.396 0.000 2.469 310 K HA 0.633 4.953 4.320 0.000 0.000 0.254 310 K C -2.044 174.820 176.600 0.440 0.000 0.939 310 K CA -0.975 55.470 56.287 0.264 0.000 0.812 310 K CB 2.990 35.554 32.500 0.108 0.000 1.301 310 K HN 0.832 nan 8.250 nan 0.000 0.433 311 Y N -0.668 119.802 120.300 0.284 0.000 2.581 311 Y HA 0.683 5.233 4.550 0.000 0.000 0.337 311 Y C -1.626 174.378 175.900 0.173 0.000 1.108 311 Y CA -1.385 56.817 58.100 0.170 0.000 1.033 311 Y CB 1.134 39.692 38.460 0.163 0.000 1.318 311 Y HN 0.657 nan 8.280 nan 0.000 0.459 312 Y N -0.755 119.601 120.300 0.093 0.000 2.624 312 Y HA 0.699 5.249 4.550 0.000 0.000 0.334 312 Y C -1.307 174.635 175.900 0.070 0.000 1.155 312 Y CA -1.490 56.605 58.100 -0.009 0.000 1.046 312 Y CB 1.268 39.685 38.460 -0.071 0.000 1.316 312 Y HN 0.801 nan 8.280 nan 0.000 0.457 313 S N 1.062 116.895 115.700 0.220 0.000 2.475 313 S HA 0.228 4.698 4.470 0.000 0.000 0.281 313 S C 0.586 175.305 174.600 0.199 0.000 1.198 313 S CA -0.212 58.062 58.200 0.123 0.000 1.063 313 S CB 1.070 64.320 63.200 0.083 0.000 0.972 313 S HN 0.837 nan 8.310 nan 0.000 0.486 314 E N 4.613 124.877 120.200 0.107 0.000 2.190 314 E HA 0.290 4.640 4.350 0.000 0.000 0.191 314 E C 0.679 177.266 176.600 -0.022 0.000 0.978 314 E CA 0.664 57.125 56.400 0.101 0.000 0.839 314 E CB -0.041 29.698 29.700 0.066 0.000 0.787 314 E HN 0.741 nan 8.360 nan 0.000 0.473 315 A N -0.441 122.380 122.820 0.000 0.000 2.332 315 A HA 0.190 4.510 4.320 0.000 0.000 0.258 315 A C 0.066 177.686 177.584 0.061 0.000 1.087 315 A CA -0.292 51.740 52.037 -0.009 0.000 0.802 315 A CB -0.065 18.984 19.000 0.082 0.000 1.042 315 A HN 0.306 nan 8.150 nan 0.000 0.489 316 Y N -0.346 120.087 120.300 0.221 0.000 2.421 316 Y HA 0.055 4.605 4.550 0.000 0.000 0.292 316 Y C 0.402 176.561 175.900 0.431 0.000 1.136 316 Y CA 1.552 59.826 58.100 0.290 0.000 1.255 316 Y CB -0.180 38.428 38.460 0.248 0.000 0.991 316 Y HN 0.504 nan 8.280 nan 0.000 0.552 317 F N -0.598 119.558 119.950 0.343 0.000 2.588 317 F HA 0.579 5.106 4.527 0.000 0.000 0.318 317 F C -0.847 175.068 175.800 0.192 0.000 1.155 317 F CA -0.920 57.267 58.000 0.312 0.000 0.967 317 F CB 1.160 40.300 39.000 0.234 0.000 1.236 317 F HN -0.412 nan 8.300 nan 0.000 0.455 318 S N 5.124 120.582 115.700 -0.404 0.000 2.570 318 S HA 0.615 5.085 4.470 0.000 0.000 0.286 318 S C -1.524 172.742 174.600 -0.556 0.000 1.099 318 S CA -0.937 57.084 58.200 -0.299 0.000 0.913 318 S CB 2.187 65.304 63.200 -0.139 0.000 1.085 318 S HN 0.652 nan 8.310 nan 0.000 0.480 319 K N 1.822 122.054 120.400 -0.279 0.000 2.507 319 K HA 0.671 4.991 4.320 0.000 0.000 0.251 319 K C -1.258 175.262 176.600 -0.133 0.000 0.943 319 K CA -0.657 55.504 56.287 -0.211 0.000 0.794 319 K CB 1.366 33.863 32.500 -0.005 0.000 1.188 319 K HN 0.543 nan 8.250 nan 0.000 0.428 320 V N 1.631 121.428 119.914 -0.196 0.000 2.914 320 V HA 0.636 4.756 4.120 0.000 0.000 0.314 320 V C -1.235 174.751 176.094 -0.181 0.000 1.084 320 V CA -1.187 61.009 62.300 -0.173 0.000 0.963 320 V CB 1.644 33.284 31.823 -0.306 0.000 1.025 320 V HN 0.719 nan 8.190 nan 0.000 0.432 321 L N 3.867 124.987 121.223 -0.171 0.000 2.264 321 L HA 0.690 5.030 4.340 0.000 0.000 0.289 321 L C -0.890 175.896 176.870 -0.140 0.000 1.044 321 L CA -0.143 54.532 54.840 -0.275 0.000 0.807 321 L CB 0.781 42.577 42.059 -0.438 0.000 1.192 321 L HN 0.797 nan 8.230 nan 0.000 0.425 322 F N 5.713 125.471 119.950 -0.320 0.000 2.495 322 F HA 0.711 5.239 4.527 0.000 0.000 0.327 322 F C -1.179 174.436 175.800 -0.308 0.000 1.103 322 F CA -0.625 57.201 58.000 -0.290 0.000 0.949 322 F CB 1.786 40.575 39.000 -0.352 0.000 1.142 322 F HN 0.341 nan 8.300 nan 0.000 0.457 323 V N 5.042 124.197 119.914 -1.265 0.000 2.789 323 V HA 0.794 4.914 4.120 0.000 0.000 0.311 323 V C -1.509 173.814 176.094 -1.285 0.000 1.073 323 V CA -0.151 61.525 62.300 -1.041 0.000 0.921 323 V CB 2.057 33.298 31.823 -0.971 0.000 1.009 323 V HN 0.913 nan 8.190 nan 0.000 0.426 324 S N 4.026 119.314 115.700 -0.687 0.000 2.548 324 S HA 0.556 5.026 4.470 0.000 0.000 0.276 324 S C -0.748 173.836 174.600 -0.026 0.000 1.129 324 S CA -0.167 57.822 58.200 -0.351 0.000 0.931 324 S CB 1.863 64.965 63.200 -0.164 0.000 1.068 324 S HN 1.279 nan 8.310 nan 0.000 0.480 325 S N 3.182 118.970 115.700 0.146 0.000 2.523 325 S HA 0.717 5.187 4.470 0.000 0.000 0.275 325 S C 0.477 175.163 174.600 0.142 0.000 1.281 325 S CA 0.914 59.244 58.200 0.217 0.000 1.050 325 S CB -0.297 63.058 63.200 0.258 0.000 0.937 325 S HN 2.028 nan 8.310 nan 0.000 0.492 326 G N 2.790 111.672 108.800 0.136 0.000 2.479 326 G HA2 -0.099 3.861 3.960 0.000 0.000 0.686 326 G HA3 -0.099 3.861 3.960 0.000 0.000 0.686 326 G C 0.352 175.289 174.900 0.061 0.000 1.295 326 G CA -0.023 45.139 45.100 0.102 0.000 0.922 326 G HN 1.435 nan 8.290 nan 0.000 0.582 327 S N -1.726 114.004 115.700 0.050 0.000 2.503 327 S HA 0.275 4.745 4.470 0.000 0.000 0.217 327 S C 0.636 175.239 174.600 0.005 0.000 0.999 327 S CA 1.343 59.552 58.200 0.015 0.000 0.914 327 S CB 0.396 63.610 63.200 0.023 0.000 0.782 327 S HN 0.542 nan 8.310 nan 0.000 0.520 328 D N 1.344 121.765 120.400 0.036 0.000 2.963 328 D HA 0.467 5.107 4.640 0.000 0.000 0.361 328 D C 0.624 176.929 176.300 0.008 0.000 1.317 328 D CA -0.223 53.802 54.000 0.043 0.000 0.832 328 D CB 0.635 41.499 40.800 0.107 0.000 1.135 328 D HN 0.428 nan 8.370 nan 0.000 0.476 329 G N -0.045 108.649 108.800 -0.175 0.000 2.489 329 G HA2 0.132 4.092 3.960 0.000 0.000 0.271 329 G HA3 0.132 4.092 3.960 0.000 0.000 0.271 329 G C 1.060 175.423 174.900 -0.896 0.000 1.427 329 G CA -0.520 44.189 45.100 -0.652 0.000 1.057 329 G HN 0.263 nan 8.290 nan 0.000 0.532 330 L N 0.272 120.739 121.223 -1.261 0.000 1.990 330 L HA -0.146 4.194 4.340 0.000 0.000 0.213 330 L C 2.679 179.094 176.870 -0.759 0.000 1.072 330 L CA 3.119 57.341 54.840 -1.031 0.000 0.755 330 L CB -0.678 40.734 42.059 -1.077 0.000 0.889 330 L HN 0.706 nan 8.230 nan 0.000 0.432 331 D N -1.424 118.495 120.400 -0.802 0.000 2.117 331 D HA -0.296 4.344 4.640 0.000 0.000 0.197 331 D C 2.034 178.145 176.300 -0.314 0.000 0.987 331 D CA 1.575 55.247 54.000 -0.547 0.000 0.829 331 D CB -0.689 39.868 40.800 -0.405 0.000 0.961 331 D HN 0.471 nan 8.370 nan 0.000 0.460 332 Q N 0.600 120.256 119.800 -0.240 0.000 2.124 332 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 332 Q C 1.939 177.865 176.000 -0.123 0.000 0.977 332 Q CA 1.438 57.139 55.803 -0.171 0.000 0.850 332 Q CB -0.571 28.096 28.738 -0.118 0.000 0.901 332 Q HN 0.350 nan 8.270 nan 0.000 0.429 333 N N -0.290 118.352 118.700 -0.097 0.000 2.084 333 N HA -0.146 4.594 4.740 0.000 0.000 0.190 333 N C 1.685 177.217 175.510 0.038 0.000 1.030 333 N CA 1.449 54.524 53.050 0.042 0.000 0.849 333 N CB -0.141 38.454 38.487 0.180 0.000 1.012 333 N HN 0.364 nan 8.380 nan 0.000 0.423 334 L N 0.424 121.616 121.223 -0.052 0.000 2.093 334 L HA -0.107 4.233 4.340 0.000 0.000 0.208 334 L C 2.521 179.375 176.870 -0.025 0.000 1.085 334 L CA 0.576 55.418 54.840 0.004 0.000 0.755 334 L CB -0.360 41.659 42.059 -0.066 0.000 0.904 334 L HN -0.019 nan 8.230 nan 0.000 0.435 335 V N 0.177 120.021 119.914 -0.117 0.000 2.295 335 V HA -0.267 3.853 4.120 0.000 0.000 0.246 335 V C 2.209 178.217 176.094 -0.143 0.000 1.049 335 V CA 1.861 64.035 62.300 -0.209 0.000 1.024 335 V CB -0.629 30.921 31.823 -0.455 0.000 0.648 335 V HN 0.488 nan 8.190 nan 0.000 0.447 336 N N 0.947 119.587 118.700 -0.099 0.000 2.166 336 N HA -0.106 4.634 4.740 0.000 0.000 0.186 336 N C 1.690 177.207 175.510 0.010 0.000 1.019 336 N CA 1.576 54.602 53.050 -0.040 0.000 0.856 336 N CB -0.542 37.939 38.487 -0.010 0.000 0.993 336 N HN 0.531 nan 8.380 nan 0.000 0.426 337 G N -0.998 107.822 108.800 0.033 0.000 3.088 337 G HA2 0.320 4.280 3.960 0.000 0.000 0.212 337 G HA3 0.320 4.280 3.960 0.000 0.000 0.212 337 G C 0.649 175.567 174.900 0.030 0.000 1.173 337 G CA 0.373 45.498 45.100 0.042 0.000 0.779 337 G HN 0.422 nan 8.290 nan 0.000 0.540 338 G N -0.222 108.606 108.800 0.047 0.000 3.122 338 G HA2 0.652 4.612 3.960 0.000 0.000 0.180 338 G HA3 0.652 4.612 3.960 0.000 0.000 0.180 338 G C -0.757 174.218 174.900 0.125 0.000 1.279 338 G CA -0.581 44.561 45.100 0.071 0.000 0.987 338 G HN 0.375 nan 8.290 nan 0.000 0.589 339 E N -0.659 119.645 120.200 0.173 0.000 2.393 339 E HA 0.401 4.751 4.350 0.000 0.000 0.273 339 E C -1.166 175.590 176.600 0.260 0.000 0.918 339 E CA -0.739 55.788 56.400 0.211 0.000 0.773 339 E CB 1.994 31.788 29.700 0.157 0.000 1.275 339 E HN 0.379 nan 8.360 nan 0.000 0.451 340 E N 1.084 121.395 120.200 0.184 0.000 2.442 340 E HA 0.007 4.357 4.350 0.000 0.000 0.262 340 E C -1.101 175.588 176.600 0.149 0.000 1.004 340 E CA 0.284 56.664 56.400 -0.034 0.000 0.928 340 E CB 0.836 30.506 29.700 -0.050 0.000 0.937 340 E HN 0.370 nan 8.360 nan 0.000 0.446 341 W N 1.447 122.612 121.300 -0.225 0.000 3.138 341 W HA 0.144 4.804 4.660 0.000 0.000 0.331 341 W C -0.348 176.089 176.519 -0.137 0.000 1.166 341 W CA -0.672 56.596 57.345 -0.128 0.000 1.212 341 W CB 1.916 31.331 29.460 -0.076 0.000 1.399 341 W HN 0.552 nan 8.180 nan 0.000 0.514 342 S N 1.955 117.276 115.700 -0.632 0.000 2.601 342 S HA 0.258 4.728 4.470 0.000 0.000 0.244 342 S C -0.272 174.037 174.600 -0.484 0.000 1.001 342 S CA -0.280 57.651 58.200 -0.448 0.000 0.984 342 S CB 0.599 63.583 63.200 -0.360 0.000 0.842 342 S HN 0.270 nan 8.310 nan 0.000 0.474 343 S N 0.526 115.875 115.700 -0.586 0.000 2.569 343 S HA 0.500 4.970 4.470 0.000 0.000 0.280 343 S C 0.742 175.361 174.600 0.030 0.000 1.111 343 S CA -0.318 57.703 58.200 -0.299 0.000 0.887 343 S CB 1.704 64.696 63.200 -0.346 0.000 1.095 343 S HN 0.564 nan 8.310 nan 0.000 0.476 344 V N 1.121 121.025 119.914 -0.017 0.000 3.306 344 V HA 0.333 4.453 4.120 0.000 0.000 0.264 344 V C 0.640 176.804 176.094 0.117 0.000 1.149 344 V CA 0.460 62.804 62.300 0.073 0.000 1.143 344 V CB -0.396 31.414 31.823 -0.023 0.000 0.767 344 V HN 0.506 nan 8.190 nan 0.000 0.476 345 S N 1.239 116.960 115.700 0.034 0.000 2.565 345 S HA 0.763 5.233 4.470 0.000 0.000 0.290 345 S C -0.393 174.260 174.600 0.089 0.000 1.150 345 S CA -0.530 57.600 58.200 -0.118 0.000 1.058 345 S CB 1.236 64.273 63.200 -0.270 0.000 1.032 345 S HN 0.518 nan 8.310 nan 0.000 0.510 346 F N 0.654 120.659 119.950 0.092 0.000 2.375 346 F HA 0.724 5.251 4.527 0.000 0.000 0.317 346 F C -2.550 173.103 175.800 -0.245 0.000 1.124 346 F CA -3.076 54.819 58.000 -0.176 0.000 1.050 346 F CB -1.567 37.231 39.000 -0.338 0.000 1.314 346 F HN 0.241 nan 8.300 nan 0.000 0.511 347 P HA 0.142 nan 4.420 nan 0.000 0.268 347 P C -0.014 177.225 177.300 -0.102 0.000 1.208 347 P CA 0.228 63.217 63.100 -0.184 0.000 0.777 347 P CB 0.757 32.261 31.700 -0.328 0.000 0.875 348 A N 1.880 124.652 122.820 -0.080 0.000 2.167 348 A HA -0.004 4.316 4.320 0.000 0.000 0.214 348 A C 0.487 177.985 177.584 -0.144 0.000 1.151 348 A CA 1.052 53.025 52.037 -0.107 0.000 0.735 348 A CB -0.309 18.636 19.000 -0.093 0.000 0.802 348 A HN 0.513 nan 8.150 nan 0.000 0.467 349 D N -2.334 118.015 120.400 -0.085 0.000 2.433 349 D HA 0.369 5.009 4.640 0.000 0.000 0.236 349 D C -0.726 175.611 176.300 0.062 0.000 1.026 349 D CA -0.453 53.504 54.000 -0.071 0.000 0.884 349 D CB 0.889 41.706 40.800 0.029 0.000 1.384 349 D HN 0.375 nan 8.370 nan 0.000 0.477 350 W N 0.000 121.406 121.300 0.176 0.000 2.388 350 W HA 0.000 4.660 4.660 0.000 0.000 0.303 350 W CA 0.000 57.397 57.345 0.086 0.000 1.226 350 W CB 0.000 29.442 29.460 -0.030 0.000 1.126 350 W HN 0.000 nan 8.180 nan 0.000 0.535