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 1iu4_1_D DATA FIRST_RESID 1 DATA SEQUENCE DSDDRVTPPA EPLDRMPDPY RPSYGRAETV VNNYIRKWQQ VYSHRDGRKQ DATA SEQUENCE QMTEEQREWL SYGCVGVTWV NSGQYPTNRL AFASFDEDRF KNELKNGRPR DATA SEQUENCE SGETRAEFEG RVAKESFDEE KGFQRAREVA SVMNRALENA HDESAYLDNL DATA SEQUENCE KKELANGNDA LRNEDARSPF YSALRNTPSF KERNGGNHDP SRMKAVIYSK DATA SEQUENCE HFWSGQDRSS SADKRKYGDP DAFRPAPGTG LVDMSRDRNI PRSPTSPGEG DATA SEQUENCE FVNFDYGWFG AQTEADADKT VWTHGNHYHA PNGSLGAMHV YESKFRNWSE DATA SEQUENCE GYSDFDRGAY VITFIPKSWN TAPDKVKQGW P 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.301 176.300 0.001 0.000 2.045 1 D CA 0.000 54.004 54.000 0.006 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 S N -1.219 114.476 115.700 -0.007 0.000 2.425 2 S HA 0.034 4.506 4.470 0.003 0.000 0.225 2 S C 0.468 175.047 174.600 -0.035 0.000 1.024 2 S CA 0.522 58.707 58.200 -0.025 0.000 0.951 2 S CB -0.068 63.111 63.200 -0.034 0.000 0.796 2 S HN 0.351 nan 8.310 nan 0.000 0.498 3 D N 2.763 123.156 120.400 -0.010 0.000 2.453 3 D HA 0.500 5.141 4.640 0.003 0.000 0.223 3 D C -1.240 175.138 176.300 0.130 0.000 1.183 3 D CA 0.059 54.070 54.000 0.018 0.000 0.933 3 D CB 0.358 41.165 40.800 0.011 0.000 1.038 3 D HN 0.173 nan 8.370 nan 0.000 0.513 4 D N 0.642 121.108 120.400 0.110 0.000 2.457 4 D HA 0.312 4.954 4.640 0.003 0.000 0.240 4 D C -0.201 176.249 176.300 0.249 0.000 1.041 4 D CA -0.799 53.305 54.000 0.173 0.000 0.861 4 D CB 1.215 42.054 40.800 0.065 0.000 1.394 4 D HN 0.176 nan 8.370 nan 0.000 0.473 5 R N -0.095 120.624 120.500 0.366 0.000 2.490 5 R HA 0.605 4.947 4.340 0.003 0.000 0.280 5 R C -0.463 175.877 176.300 0.066 0.000 1.077 5 R CA -0.648 55.618 56.100 0.276 0.000 1.065 5 R CB 0.297 30.779 30.300 0.303 0.000 1.003 5 R HN 0.015 nan 8.270 nan 0.000 0.470 6 V N 1.524 121.450 119.914 0.020 0.000 2.715 6 V HA 0.389 4.511 4.120 0.003 0.000 0.310 6 V C 0.190 176.336 176.094 0.087 0.000 1.054 6 V CA -0.871 61.435 62.300 0.010 0.000 0.928 6 V CB 1.996 33.776 31.823 -0.072 0.000 1.007 6 V HN 0.946 nan 8.190 nan 0.000 0.437 7 T N 4.756 119.318 114.554 0.012 0.000 2.832 7 T HA 0.417 4.768 4.350 0.003 0.000 0.296 7 T C -2.375 172.329 174.700 0.007 0.000 0.968 7 T CA -1.443 60.645 62.100 -0.020 0.000 1.107 7 T CB 1.140 69.945 68.868 -0.103 0.000 0.916 7 T HN 0.477 nan 8.240 nan 0.000 0.517 8 P HA 0.202 nan 4.420 nan 0.000 0.266 8 P C -2.449 174.794 177.300 -0.095 0.000 1.193 8 P CA -1.079 61.969 63.100 -0.088 0.000 0.770 8 P CB -0.286 31.269 31.700 -0.242 0.000 0.836 9 P HA 0.163 nan 4.420 nan 0.000 0.276 9 P C -0.882 176.356 177.300 -0.105 0.000 1.244 9 P CA -0.326 62.726 63.100 -0.080 0.000 0.801 9 P CB 0.635 32.299 31.700 -0.059 0.000 1.006 10 A N 2.366 125.124 122.820 -0.105 0.000 2.401 10 A HA 0.223 4.544 4.320 0.003 0.000 0.259 10 A C 0.348 177.868 177.584 -0.107 0.000 1.103 10 A CA -0.278 51.687 52.037 -0.119 0.000 0.789 10 A CB -0.179 18.749 19.000 -0.120 0.000 1.035 10 A HN 0.444 nan 8.150 nan 0.000 0.491 11 E N 2.970 123.099 120.200 -0.119 0.000 2.081 11 E HA 0.296 4.647 4.350 0.003 0.000 0.281 11 E C -2.517 174.025 176.600 -0.095 0.000 0.986 11 E CA -1.728 54.608 56.400 -0.107 0.000 0.796 11 E CB 0.865 30.491 29.700 -0.124 0.000 1.085 11 E HN 0.373 nan 8.360 nan 0.000 0.398 12 P HA -0.042 nan 4.420 nan 0.000 0.269 12 P C 1.075 178.333 177.300 -0.071 0.000 1.209 12 P CA -0.435 62.622 63.100 -0.071 0.000 0.776 12 P CB 0.662 32.325 31.700 -0.061 0.000 0.876 13 L N 3.010 124.195 121.223 -0.064 0.000 2.197 13 L HA -0.218 4.124 4.340 0.003 0.000 0.215 13 L C 1.128 177.962 176.870 -0.060 0.000 1.095 13 L CA 2.160 56.961 54.840 -0.065 0.000 0.764 13 L CB -1.395 40.627 42.059 -0.062 0.000 0.897 13 L HN 0.408 nan 8.230 nan 0.000 0.436 14 D N -2.219 118.151 120.400 -0.051 0.000 2.348 14 D HA -0.069 4.573 4.640 0.003 0.000 0.211 14 D C 1.238 177.511 176.300 -0.044 0.000 0.998 14 D CA 0.117 54.093 54.000 -0.039 0.000 0.873 14 D CB -0.372 40.409 40.800 -0.031 0.000 0.925 14 D HN 0.128 nan 8.370 nan 0.000 0.524 15 R N 0.417 120.880 120.500 -0.063 0.000 2.325 15 R HA 0.205 4.547 4.340 0.003 0.000 0.323 15 R C -0.420 175.810 176.300 -0.117 0.000 1.177 15 R CA -0.584 55.467 56.100 -0.081 0.000 1.018 15 R CB 0.071 30.320 30.300 -0.085 0.000 1.070 15 R HN 0.046 nan 8.270 nan 0.000 0.495 16 M N 5.286 124.823 119.600 -0.104 0.000 2.250 16 M HA 0.150 4.632 4.480 0.003 0.000 0.325 16 M C -2.037 174.098 176.300 -0.275 0.000 1.084 16 M CA -1.891 53.314 55.300 -0.157 0.000 1.161 16 M CB 0.522 33.111 32.600 -0.019 0.000 1.481 16 M HN 0.347 nan 8.290 nan 0.000 0.449 17 P HA 0.268 nan 4.420 nan 0.000 0.284 17 P C -1.277 175.788 177.300 -0.391 0.000 1.258 17 P CA -0.578 62.173 63.100 -0.582 0.000 0.824 17 P CB 0.502 31.639 31.700 -0.940 0.000 1.038 18 D N 2.172 122.479 120.400 -0.156 0.000 2.368 18 D HA 0.101 4.743 4.640 0.003 0.000 0.240 18 D C -1.892 174.509 176.300 0.168 0.000 1.169 18 D CA -0.880 53.123 54.000 0.006 0.000 0.906 18 D CB -0.489 40.319 40.800 0.014 0.000 1.187 18 D HN 0.311 nan 8.370 nan 0.000 0.435 19 P HA 0.107 nan 4.420 nan 0.000 0.282 19 P C -1.145 176.366 177.300 0.351 0.000 1.274 19 P CA -0.083 63.203 63.100 0.310 0.000 0.770 19 P CB 0.148 31.975 31.700 0.211 0.000 0.867 20 Y N 2.666 123.086 120.300 0.199 0.000 2.857 20 Y HA 0.831 5.382 4.550 0.003 0.000 0.318 20 Y C -0.625 175.363 175.900 0.147 0.000 1.313 20 Y CA -1.373 56.814 58.100 0.146 0.000 1.117 20 Y CB 1.341 39.870 38.460 0.116 0.000 1.344 20 Y HN 0.246 nan 8.280 nan 0.000 0.525 21 R N 0.642 121.260 120.500 0.197 0.000 2.510 21 R HA 0.383 4.725 4.340 0.003 0.000 0.294 21 R C -3.600 172.798 176.300 0.163 0.000 1.056 21 R CA -2.247 53.923 56.100 0.118 0.000 0.918 21 R CB 0.973 31.350 30.300 0.129 0.000 1.187 21 R HN 0.571 nan 8.270 nan 0.000 0.437 22 P HA 0.081 nan 4.420 nan 0.000 0.276 22 P C -0.596 176.761 177.300 0.096 0.000 1.264 22 P CA 0.122 63.306 63.100 0.141 0.000 0.769 22 P CB 1.020 32.800 31.700 0.135 0.000 0.840 23 S N 4.110 119.861 115.700 0.085 0.000 2.552 23 S HA 0.371 4.842 4.470 0.003 0.000 0.314 23 S C -0.021 174.630 174.600 0.084 0.000 1.099 23 S CA -0.526 57.641 58.200 -0.056 0.000 1.070 23 S CB 0.062 63.111 63.200 -0.253 0.000 0.998 23 S HN 0.516 nan 8.310 nan 0.000 0.474 24 Y N 2.933 123.314 120.300 0.136 0.000 4.032 24 Y HA -0.320 4.232 4.550 0.003 0.000 0.230 24 Y C 1.523 177.518 175.900 0.160 0.000 1.202 24 Y CA 0.385 58.565 58.100 0.134 0.000 1.878 24 Y CB -1.714 36.820 38.460 0.123 0.000 1.586 24 Y HN 1.320 nan 8.280 nan 0.000 0.673 25 G N -0.173 108.822 108.800 0.324 0.000 2.345 25 G HA2 -0.299 3.662 3.960 0.003 0.000 0.218 25 G HA3 -0.299 3.662 3.960 0.003 0.000 0.218 25 G C 0.151 175.242 174.900 0.318 0.000 1.058 25 G CA 0.056 45.330 45.100 0.290 0.000 0.632 25 G HN 0.316 nan 8.290 nan 0.000 0.508 26 R N 1.442 122.146 120.500 0.340 0.000 2.221 26 R HA 0.676 5.018 4.340 0.003 0.000 0.327 26 R C 0.303 176.820 176.300 0.361 0.000 1.033 26 R CA 0.470 56.811 56.100 0.401 0.000 0.887 26 R CB 1.380 31.947 30.300 0.445 0.000 1.057 26 R HN 0.567 nan 8.270 nan 0.000 0.455 27 A N 2.989 126.039 122.820 0.383 0.000 2.325 27 A HA 0.568 4.889 4.320 0.003 0.000 0.333 27 A C -0.789 177.013 177.584 0.364 0.000 1.155 27 A CA -0.651 51.616 52.037 0.384 0.000 0.814 27 A CB 1.063 20.295 19.000 0.386 0.000 1.206 27 A HN 0.743 nan 8.150 nan 0.000 0.482 28 E N -0.248 120.100 120.200 0.247 0.000 2.390 28 E HA 0.729 5.081 4.350 0.003 0.000 0.277 28 E C -0.744 175.577 176.600 -0.465 0.000 0.939 28 E CA -0.540 55.748 56.400 -0.187 0.000 0.769 28 E CB 1.638 30.890 29.700 -0.746 0.000 1.251 28 E HN 0.504 nan 8.360 nan 0.000 0.450 29 T N 0.447 114.647 114.554 -0.590 0.000 2.868 29 T HA 0.486 4.838 4.350 0.003 0.000 0.306 29 T C -0.634 173.692 174.700 -0.623 0.000 1.224 29 T CA -0.409 61.287 62.100 -0.674 0.000 1.012 29 T CB 1.075 69.269 68.868 -1.124 0.000 1.221 29 T HN 0.858 nan 8.240 nan 0.000 0.499 30 V N 3.042 122.536 119.914 -0.700 0.000 3.083 30 V HA 0.122 4.244 4.120 0.003 0.000 0.303 30 V C 2.055 177.867 176.094 -0.470 0.000 1.151 30 V CA 0.235 62.043 62.300 -0.820 0.000 1.275 30 V CB -0.050 31.501 31.823 -0.452 0.000 0.950 30 V HN 0.796 nan 8.190 nan 0.000 0.506 31 V N 3.326 122.988 119.914 -0.420 0.000 2.332 31 V HA -0.237 3.884 4.120 0.003 0.000 0.248 31 V C 2.379 178.330 176.094 -0.240 0.000 1.055 31 V CA 2.689 64.801 62.300 -0.313 0.000 1.038 31 V CB -0.825 30.744 31.823 -0.423 0.000 0.651 31 V HN 1.086 nan 8.190 nan 0.000 0.450 32 N N 0.690 119.240 118.700 -0.250 0.000 2.137 32 N HA -0.251 4.491 4.740 0.003 0.000 0.190 32 N C 1.639 177.052 175.510 -0.161 0.000 1.017 32 N CA 1.835 54.775 53.050 -0.183 0.000 0.859 32 N CB -0.650 37.759 38.487 -0.130 0.000 1.002 32 N HN 0.518 nan 8.380 nan 0.000 0.428 33 N N 0.455 119.050 118.700 -0.175 0.000 2.309 33 N HA -0.140 4.601 4.740 0.003 0.000 0.182 33 N C 1.380 176.815 175.510 -0.126 0.000 1.018 33 N CA 0.546 53.493 53.050 -0.171 0.000 0.876 33 N CB -0.214 38.150 38.487 -0.204 0.000 0.972 33 N HN 0.337 nan 8.380 nan 0.000 0.434 34 Y N 0.284 120.462 120.300 -0.203 0.000 2.420 34 Y HA 0.199 4.750 4.550 0.003 0.000 0.292 34 Y C 1.765 177.628 175.900 -0.061 0.000 1.119 34 Y CA 0.643 58.685 58.100 -0.097 0.000 1.229 34 Y CB -0.003 38.408 38.460 -0.082 0.000 1.026 34 Y HN 0.024 nan 8.280 nan 0.000 0.554 35 I N -0.127 120.401 120.570 -0.070 0.000 2.076 35 I HA -0.392 3.780 4.170 0.003 0.000 0.237 35 I C 2.394 178.414 176.117 -0.163 0.000 1.059 35 I CA 1.581 62.782 61.300 -0.165 0.000 1.317 35 I CB -0.542 37.345 38.000 -0.189 0.000 1.037 35 I HN 0.083 nan 8.210 nan 0.000 0.398 36 R N 0.996 121.385 120.500 -0.185 0.000 2.261 36 R HA -0.339 4.003 4.340 0.003 0.000 0.241 36 R C 2.244 178.360 176.300 -0.306 0.000 1.113 36 R CA 2.738 58.699 56.100 -0.232 0.000 0.908 36 R CB -0.676 29.458 30.300 -0.277 0.000 0.938 36 R HN 0.299 nan 8.270 nan 0.000 0.427 37 K N -0.959 119.184 120.400 -0.429 0.000 2.044 37 K HA -0.256 4.066 4.320 0.003 0.000 0.210 37 K C 2.090 178.470 176.600 -0.367 0.000 1.049 37 K CA 2.055 58.029 56.287 -0.521 0.000 0.927 37 K CB -0.454 31.801 32.500 -0.409 0.000 0.713 37 K HN 0.359 nan 8.250 nan 0.000 0.443 38 W N 1.760 122.701 121.300 -0.598 0.000 2.332 38 W HA -0.254 4.408 4.660 0.003 0.000 0.321 38 W C 2.014 178.381 176.519 -0.254 0.000 1.219 38 W CA 2.174 59.312 57.345 -0.345 0.000 1.277 38 W CB -0.227 29.067 29.460 -0.276 0.000 1.161 38 W HN 0.221 nan 8.180 nan 0.000 0.476 39 Q N -0.403 119.559 119.800 0.271 0.000 2.449 39 Q HA -0.263 4.079 4.340 0.003 0.000 0.214 39 Q C 1.963 177.869 176.000 -0.157 0.000 0.986 39 Q CA 1.108 56.938 55.803 0.046 0.000 0.893 39 Q CB -0.326 28.445 28.738 0.055 0.000 0.940 39 Q HN 0.455 nan 8.270 nan 0.000 0.477 40 Q N -0.536 119.165 119.800 -0.164 0.000 2.204 40 Q HA 0.004 4.346 4.340 0.003 0.000 0.198 40 Q C 2.000 177.974 176.000 -0.043 0.000 0.946 40 Q CA 0.975 56.723 55.803 -0.092 0.000 0.859 40 Q CB 0.621 29.345 28.738 -0.022 0.000 0.946 40 Q HN 0.312 nan 8.270 nan 0.000 0.474 41 V N -1.588 118.166 119.914 -0.268 0.000 3.048 41 V HA 0.007 4.129 4.120 0.003 0.000 0.241 41 V C 0.801 176.681 176.094 -0.356 0.000 1.129 41 V CA 0.773 62.814 62.300 -0.431 0.000 1.128 41 V CB -0.081 31.154 31.823 -0.979 0.000 0.849 41 V HN 0.238 nan 8.190 nan 0.000 0.475 42 Y N -0.356 119.801 120.300 -0.239 0.000 2.626 42 Y HA 0.205 4.757 4.550 0.003 0.000 0.248 42 Y C 2.157 177.486 175.900 -0.953 0.000 1.147 42 Y CA 0.381 58.181 58.100 -0.500 0.000 1.219 42 Y CB 0.458 38.445 38.460 -0.788 0.000 1.279 42 Y HN 0.215 nan 8.280 nan 0.000 0.541 43 S N -1.727 113.517 115.700 -0.760 0.000 2.496 43 S HA -0.081 4.391 4.470 0.003 0.000 0.224 43 S C 0.162 174.416 174.600 -0.576 0.000 0.996 43 S CA 0.002 57.606 58.200 -0.993 0.000 0.927 43 S CB -0.837 62.017 63.200 -0.576 0.000 0.774 43 S HN 0.418 nan 8.310 nan 0.000 0.524 44 H N 2.616 121.508 119.070 -0.297 0.000 3.392 44 H HA 0.211 4.768 4.556 0.003 0.000 0.212 44 H C 0.053 175.320 175.328 -0.101 0.000 0.853 44 H CA 0.290 56.250 56.048 -0.145 0.000 1.357 44 H CB -0.439 29.271 29.762 -0.085 0.000 1.549 44 H HN 0.100 nan 8.280 nan 0.000 0.521 45 R N 3.573 124.044 120.500 -0.048 0.000 2.202 45 R HA 0.139 4.480 4.340 0.003 0.000 0.334 45 R C 0.048 176.400 176.300 0.087 0.000 1.036 45 R CA -0.250 55.865 56.100 0.024 0.000 0.878 45 R CB -0.026 30.248 30.300 -0.042 0.000 1.067 45 R HN 0.899 nan 8.270 nan 0.000 0.457 46 D N 1.270 121.761 120.400 0.152 0.000 3.229 46 D HA -0.287 4.355 4.640 0.003 0.000 0.210 46 D C 0.985 177.359 176.300 0.122 0.000 1.549 46 D CA 1.626 55.704 54.000 0.129 0.000 1.062 46 D CB -0.952 39.908 40.800 0.101 0.000 0.665 46 D HN 0.476 nan 8.370 nan 0.000 0.766 47 G N -1.539 107.317 108.800 0.092 0.000 2.501 47 G HA2 -0.177 3.785 3.960 0.003 0.000 0.220 47 G HA3 -0.177 3.785 3.960 0.003 0.000 0.220 47 G C 0.459 175.452 174.900 0.154 0.000 1.114 47 G CA 0.687 45.848 45.100 0.101 0.000 0.757 47 G HN 0.580 nan 8.290 nan 0.000 0.559 48 R N 1.683 122.239 120.500 0.092 0.000 2.421 48 R HA 0.127 4.469 4.340 0.003 0.000 0.305 48 R C 0.580 176.828 176.300 -0.085 0.000 1.039 48 R CA -0.102 56.015 56.100 0.028 0.000 1.003 48 R CB 0.126 30.420 30.300 -0.010 0.000 0.959 48 R HN 0.523 nan 8.270 nan 0.000 0.427 49 K N 2.846 123.132 120.400 -0.190 0.000 2.319 49 K HA 0.088 4.410 4.320 0.003 0.000 0.265 49 K C -0.270 176.166 176.600 -0.273 0.000 1.000 49 K CA -0.167 55.811 56.287 -0.516 0.000 0.943 49 K CB 0.974 33.120 32.500 -0.589 0.000 0.950 49 K HN 0.442 nan 8.250 nan 0.000 0.485 50 Q N 0.747 120.378 119.800 -0.281 0.000 2.501 50 Q HA 0.138 4.480 4.340 0.003 0.000 0.288 50 Q C -1.226 174.738 176.000 -0.060 0.000 1.051 50 Q CA -0.904 54.817 55.803 -0.135 0.000 0.788 50 Q CB 2.283 30.956 28.738 -0.108 0.000 1.469 50 Q HN 0.697 nan 8.270 nan 0.000 0.416 51 Q N 1.415 121.197 119.800 -0.031 0.000 2.261 51 Q HA 0.337 4.679 4.340 0.003 0.000 0.252 51 Q C -0.524 175.492 176.000 0.027 0.000 0.915 51 Q CA -0.238 55.559 55.803 -0.010 0.000 0.915 51 Q CB 1.198 29.902 28.738 -0.056 0.000 1.204 51 Q HN 0.657 nan 8.270 nan 0.000 0.421 52 M N 3.455 123.062 119.600 0.013 0.000 2.261 52 M HA -0.028 4.454 4.480 0.003 0.000 0.350 52 M C 0.225 176.385 176.300 -0.234 0.000 1.343 52 M CA 0.357 55.530 55.300 -0.212 0.000 1.003 52 M CB 0.488 32.793 32.600 -0.492 0.000 1.848 52 M HN 0.833 nan 8.290 nan 0.000 0.456 53 T N 1.170 115.557 114.554 -0.278 0.000 2.729 53 T HA 0.131 4.483 4.350 0.003 0.000 0.298 53 T C 1.037 175.551 174.700 -0.310 0.000 1.013 53 T CA -0.637 61.302 62.100 -0.269 0.000 0.957 53 T CB 0.646 69.341 68.868 -0.287 0.000 1.130 53 T HN 0.715 nan 8.240 nan 0.000 0.526 54 E N 1.029 121.065 120.200 -0.272 0.000 2.033 54 E HA -0.177 4.175 4.350 0.003 0.000 0.199 54 E C 2.106 178.458 176.600 -0.413 0.000 1.011 54 E CA 2.239 58.468 56.400 -0.285 0.000 0.815 54 E CB -0.508 29.062 29.700 -0.217 0.000 0.755 54 E HN 0.933 nan 8.360 nan 0.000 0.451 55 E N 0.176 120.046 120.200 -0.550 0.000 2.285 55 E HA -0.106 4.245 4.350 0.003 0.000 0.194 55 E C 2.029 177.805 176.600 -1.373 0.000 0.997 55 E CA 0.683 56.554 56.400 -0.882 0.000 0.845 55 E CB -0.355 28.803 29.700 -0.904 0.000 0.782 55 E HN 0.271 nan 8.360 nan 0.000 0.491 56 Q N 0.797 119.941 119.800 -1.095 0.000 2.135 56 Q HA -0.115 4.227 4.340 0.003 0.000 0.204 56 Q C 2.174 177.833 176.000 -0.568 0.000 0.981 56 Q CA 1.555 56.834 55.803 -0.873 0.000 0.856 56 Q CB -0.179 28.178 28.738 -0.636 0.000 0.902 56 Q HN 0.274 nan 8.270 nan 0.000 0.425 57 R N 0.375 120.577 120.500 -0.496 0.000 2.075 57 R HA -0.148 4.194 4.340 0.003 0.000 0.232 57 R C 2.161 178.294 176.300 -0.278 0.000 1.126 57 R CA 1.297 57.185 56.100 -0.354 0.000 0.963 57 R CB -0.106 30.010 30.300 -0.308 0.000 0.858 57 R HN 0.242 nan 8.270 nan 0.000 0.435 58 E N 0.338 120.349 120.200 -0.315 0.000 2.026 58 E HA -0.248 4.104 4.350 0.003 0.000 0.206 58 E C 1.433 178.052 176.600 0.032 0.000 1.028 58 E CA 1.938 58.222 56.400 -0.193 0.000 0.845 58 E CB -0.232 29.331 29.700 -0.228 0.000 0.772 58 E HN 0.251 nan 8.360 nan 0.000 0.462 59 W N 0.405 121.563 121.300 -0.237 0.000 2.302 59 W HA -0.216 4.446 4.660 0.003 0.000 0.320 59 W C 2.390 178.933 176.519 0.041 0.000 1.241 59 W CA 1.191 58.250 57.345 -0.476 0.000 1.264 59 W CB -1.690 27.021 29.460 -1.248 0.000 1.154 59 W HN 0.316 nan 8.180 nan 0.000 0.483 60 L N 1.486 122.785 121.223 0.126 0.000 2.013 60 L HA -0.254 4.088 4.340 0.003 0.000 0.212 60 L C 2.677 179.597 176.870 0.083 0.000 1.073 60 L CA 2.856 57.726 54.840 0.050 0.000 0.753 60 L CB -1.538 40.436 42.059 -0.142 0.000 0.890 60 L HN 0.051 nan 8.230 nan 0.000 0.432 61 S N -1.701 113.992 115.700 -0.012 0.000 2.488 61 S HA -0.245 4.227 4.470 0.003 0.000 0.246 61 S C 1.781 176.398 174.600 0.028 0.000 0.992 61 S CA 1.120 59.286 58.200 -0.056 0.000 0.963 61 S CB -0.907 62.209 63.200 -0.141 0.000 0.754 61 S HN 0.642 nan 8.310 nan 0.000 0.519 62 Y N 1.718 122.169 120.300 0.251 0.000 2.583 62 Y HA 0.363 4.915 4.550 0.003 0.000 0.293 62 Y C 1.954 178.067 175.900 0.354 0.000 1.157 62 Y CA 0.257 58.562 58.100 0.341 0.000 1.315 62 Y CB -0.256 38.465 38.460 0.435 0.000 1.021 62 Y HN 0.580 nan 8.280 nan 0.000 0.536 63 G N -0.788 108.251 108.800 0.399 0.000 2.395 63 G HA2 -0.277 3.685 3.960 0.003 0.000 0.201 63 G HA3 -0.277 3.685 3.960 0.003 0.000 0.201 63 G C 1.077 176.189 174.900 0.353 0.000 1.206 63 G CA -0.513 44.800 45.100 0.354 0.000 1.210 63 G HN 0.206 nan 8.290 nan 0.000 0.557 64 C N -0.454 119.107 119.300 0.436 0.000 2.316 64 C HA -0.151 4.311 4.460 0.003 0.000 0.261 64 C C 2.803 178.105 174.990 0.520 0.000 1.098 64 C CA 2.166 61.523 59.018 0.566 0.000 1.829 64 C CB -1.818 26.340 27.740 0.695 0.000 2.062 64 C HN 1.312 nan 8.230 nan 0.000 0.428 65 V N 1.975 122.169 119.914 0.466 0.000 2.515 65 V HA 0.020 4.142 4.120 0.003 0.000 0.250 65 V C 2.537 178.658 176.094 0.044 0.000 1.058 65 V CA 2.384 64.684 62.300 -0.000 0.000 1.064 65 V CB -1.082 30.686 31.823 -0.090 0.000 0.675 65 V HN 0.663 nan 8.190 nan 0.000 0.461 66 G N -0.630 108.311 108.800 0.236 0.000 2.440 66 G HA2 -0.257 3.705 3.960 0.003 0.000 0.218 66 G HA3 -0.257 3.705 3.960 0.003 0.000 0.218 66 G C 1.778 176.739 174.900 0.101 0.000 1.154 66 G CA 1.316 46.564 45.100 0.246 0.000 0.767 66 G HN 0.551 nan 8.290 nan 0.000 0.552 67 V N 0.569 120.506 119.914 0.038 0.000 2.453 67 V HA -0.103 4.019 4.120 0.003 0.000 0.247 67 V C 2.783 178.777 176.094 -0.167 0.000 1.048 67 V CA 2.927 65.198 62.300 -0.049 0.000 1.049 67 V CB -0.799 31.002 31.823 -0.036 0.000 0.672 67 V HN 0.360 nan 8.190 nan 0.000 0.457 68 T N -0.264 114.217 114.554 -0.121 0.000 2.684 68 T HA -0.233 4.119 4.350 0.003 0.000 0.267 68 T C 1.389 175.919 174.700 -0.283 0.000 1.036 68 T CA 2.076 64.048 62.100 -0.215 0.000 1.148 68 T CB -0.530 68.108 68.868 -0.383 0.000 0.863 68 T HN 0.787 nan 8.240 nan 0.000 0.436 69 W N 2.271 123.298 121.300 -0.455 0.000 2.318 69 W HA -0.167 4.495 4.660 0.003 0.000 0.313 69 W C 2.509 178.898 176.519 -0.216 0.000 1.221 69 W CA 1.200 58.291 57.345 -0.425 0.000 1.266 69 W CB -1.215 28.000 29.460 -0.409 0.000 1.150 69 W HN 0.174 nan 8.180 nan 0.000 0.496 70 V N 0.812 120.816 119.914 0.151 0.000 2.453 70 V HA -0.213 3.909 4.120 0.003 0.000 0.247 70 V C 1.881 178.004 176.094 0.049 0.000 1.048 70 V CA 2.520 64.910 62.300 0.151 0.000 1.049 70 V CB -0.840 30.944 31.823 -0.066 0.000 0.672 70 V HN 0.261 nan 8.190 nan 0.000 0.457 71 N N 1.229 119.812 118.700 -0.197 0.000 2.244 71 N HA -0.121 4.621 4.740 0.003 0.000 0.183 71 N C 1.727 177.170 175.510 -0.113 0.000 1.016 71 N CA 1.545 54.341 53.050 -0.423 0.000 0.866 71 N CB -0.113 37.489 38.487 -1.475 0.000 0.980 71 N HN 0.749 nan 8.380 nan 0.000 0.430 72 S N -0.920 114.776 115.700 -0.008 0.000 2.540 72 S HA 0.272 4.744 4.470 0.003 0.000 0.218 72 S C 1.430 176.336 174.600 0.511 0.000 0.977 72 S CA 0.297 58.724 58.200 0.378 0.000 0.918 72 S CB 0.771 64.153 63.200 0.303 0.000 0.806 72 S HN 0.372 nan 8.310 nan 0.000 0.496 73 G N 0.941 110.000 108.800 0.430 0.000 2.184 73 G HA2 -0.249 3.713 3.960 0.003 0.000 0.264 73 G HA3 -0.249 3.713 3.960 0.003 0.000 0.264 73 G C -0.248 174.790 174.900 0.230 0.000 0.975 73 G CA 0.438 45.813 45.100 0.459 0.000 0.642 73 G HN 0.753 nan 8.290 nan 0.000 0.536 74 Q N -1.625 118.238 119.800 0.105 0.000 2.353 74 Q HA 0.519 4.861 4.340 0.003 0.000 0.275 74 Q C -0.850 174.865 176.000 -0.475 0.000 1.029 74 Q CA -1.188 54.567 55.803 -0.080 0.000 0.848 74 Q CB 1.563 30.288 28.738 -0.022 0.000 1.390 74 Q HN 0.284 nan 8.270 nan 0.000 0.401 75 Y N 2.858 122.583 120.300 -0.959 0.000 2.650 75 Y HA 0.088 4.640 4.550 0.003 0.000 0.331 75 Y C -1.883 173.569 175.900 -0.747 0.000 1.165 75 Y CA -1.052 56.202 58.100 -1.410 0.000 1.473 75 Y CB 0.600 38.154 38.460 -1.510 0.000 1.224 75 Y HN 0.446 nan 8.280 nan 0.000 0.533 76 P HA -0.156 nan 4.420 nan 0.000 0.248 76 P C 0.439 177.509 177.300 -0.384 0.000 1.127 76 P CA 1.121 63.753 63.100 -0.781 0.000 0.801 76 P CB 0.289 31.276 31.700 -1.188 0.000 0.732 77 T N -0.556 113.922 114.554 -0.126 0.000 3.044 77 T HA -0.025 4.327 4.350 0.003 0.000 0.255 77 T C 0.759 175.443 174.700 -0.025 0.000 1.073 77 T CA 0.297 62.367 62.100 -0.050 0.000 1.125 77 T CB -0.825 68.034 68.868 -0.015 0.000 0.908 77 T HN 0.403 nan 8.240 nan 0.000 0.480 78 N N 0.656 119.379 118.700 0.038 0.000 2.725 78 N HA -0.220 4.522 4.740 0.003 0.000 0.249 78 N C 0.891 176.375 175.510 -0.044 0.000 1.103 78 N CA 0.818 53.868 53.050 -0.001 0.000 0.707 78 N CB -1.156 37.282 38.487 -0.081 0.000 1.043 78 N HN 0.438 nan 8.380 nan 0.000 0.553 79 R N 0.244 120.736 120.500 -0.014 0.000 2.062 79 R HA 0.092 4.434 4.340 0.003 0.000 0.226 79 R C 0.415 176.697 176.300 -0.031 0.000 1.125 79 R CA 0.622 56.713 56.100 -0.015 0.000 0.966 79 R CB -0.002 30.302 30.300 0.007 0.000 0.861 79 R HN 0.272 nan 8.270 nan 0.000 0.433 80 L N 2.013 123.221 121.223 -0.026 0.000 2.375 80 L HA 0.346 4.688 4.340 0.003 0.000 0.276 80 L C -0.965 175.825 176.870 -0.133 0.000 1.162 80 L CA -0.102 54.704 54.840 -0.056 0.000 0.991 80 L CB 0.413 42.485 42.059 0.022 0.000 1.315 80 L HN 0.138 nan 8.230 nan 0.000 0.431 81 A N 3.881 126.564 122.820 -0.228 0.000 2.374 81 A HA 0.809 5.131 4.320 0.003 0.000 0.317 81 A C -1.159 176.189 177.584 -0.393 0.000 1.094 81 A CA -0.482 51.428 52.037 -0.211 0.000 0.765 81 A CB 0.758 19.706 19.000 -0.087 0.000 1.268 81 A HN 0.447 nan 8.150 nan 0.000 0.438 82 F N 0.275 120.308 119.950 0.138 0.000 2.523 82 F HA 0.823 5.352 4.527 0.003 0.000 0.329 82 F C 0.696 176.666 175.800 0.282 0.000 1.061 82 F CA 0.406 58.511 58.000 0.176 0.000 0.967 82 F CB 2.416 41.499 39.000 0.139 0.000 1.218 82 F HN 0.905 nan 8.300 nan 0.000 0.480 83 A N 0.575 123.674 122.820 0.465 0.000 2.506 83 A HA 0.734 5.056 4.320 0.003 0.000 0.305 83 A C -1.547 176.233 177.584 0.326 0.000 1.166 83 A CA -0.627 51.691 52.037 0.467 0.000 0.638 83 A CB 1.311 20.657 19.000 0.576 0.000 1.336 83 A HN 0.567 nan 8.150 nan 0.000 0.493 84 S N -0.436 115.441 115.700 0.295 0.000 2.672 84 S HA 0.662 5.134 4.470 0.003 0.000 0.291 84 S C -1.822 172.812 174.600 0.056 0.000 1.145 84 S CA -0.288 58.001 58.200 0.148 0.000 1.013 84 S CB 0.456 63.710 63.200 0.090 0.000 1.017 84 S HN 1.143 nan 8.310 nan 0.000 0.487 85 F N 3.794 123.594 119.950 -0.250 0.000 2.458 85 F HA 0.429 4.958 4.527 0.003 0.000 0.336 85 F C 0.101 175.762 175.800 -0.230 0.000 1.114 85 F CA -0.829 56.910 58.000 -0.435 0.000 0.987 85 F CB 1.258 39.806 39.000 -0.753 0.000 1.130 85 F HN 0.508 nan 8.300 nan 0.000 0.458 86 D N 5.282 125.398 120.400 -0.473 0.000 2.398 86 D HA 0.006 4.648 4.640 0.003 0.000 0.250 86 D C 1.004 177.251 176.300 -0.089 0.000 1.287 86 D CA 0.435 54.290 54.000 -0.241 0.000 0.992 86 D CB 0.483 41.154 40.800 -0.215 0.000 1.071 86 D HN 0.567 nan 8.370 nan 0.000 0.514 87 E N 2.109 122.385 120.200 0.127 0.000 2.265 87 E HA -0.129 4.222 4.350 0.003 0.000 0.196 87 E C 0.844 177.568 176.600 0.206 0.000 0.996 87 E CA 0.752 57.305 56.400 0.254 0.000 0.832 87 E CB 0.440 30.243 29.700 0.172 0.000 0.756 87 E HN 0.640 nan 8.360 nan 0.000 0.491 88 D N 0.627 121.085 120.400 0.096 0.000 2.165 88 D HA -0.101 4.541 4.640 0.003 0.000 0.213 88 D C 2.058 178.382 176.300 0.039 0.000 0.983 88 D CA 0.821 54.856 54.000 0.058 0.000 0.881 88 D CB -0.149 40.666 40.800 0.026 0.000 1.028 88 D HN 0.186 nan 8.370 nan 0.000 0.457 89 R N 0.489 120.990 120.500 0.002 0.000 2.211 89 R HA -0.167 4.175 4.340 0.003 0.000 0.240 89 R C 2.168 178.473 176.300 0.008 0.000 1.144 89 R CA 1.071 57.163 56.100 -0.013 0.000 0.992 89 R CB -0.813 29.462 30.300 -0.041 0.000 0.869 89 R HN 0.191 nan 8.270 nan 0.000 0.462 90 F N 2.726 122.611 119.950 -0.109 0.000 2.098 90 F HA -0.081 4.447 4.527 0.003 0.000 0.294 90 F C 2.235 178.049 175.800 0.025 0.000 1.107 90 F CA 1.901 59.870 58.000 -0.051 0.000 1.234 90 F CB -0.067 38.942 39.000 0.015 0.000 1.002 90 F HN 0.035 nan 8.300 nan 0.000 0.472 91 K N -0.169 120.233 120.400 0.003 0.000 2.148 91 K HA -0.136 4.186 4.320 0.003 0.000 0.204 91 K C 1.492 178.021 176.600 -0.118 0.000 1.050 91 K CA 1.657 57.871 56.287 -0.121 0.000 0.942 91 K CB -0.638 31.894 32.500 0.053 0.000 0.724 91 K HN 0.197 nan 8.250 nan 0.000 0.446 92 N N 1.442 120.106 118.700 -0.061 0.000 2.223 92 N HA -0.170 4.571 4.740 0.003 0.000 0.185 92 N C 1.476 176.957 175.510 -0.048 0.000 1.016 92 N CA 1.349 54.372 53.050 -0.044 0.000 0.863 92 N CB -0.054 38.421 38.487 -0.020 0.000 0.983 92 N HN 0.508 nan 8.380 nan 0.000 0.429 93 E N 0.034 120.182 120.200 -0.087 0.000 2.250 93 E HA 0.090 4.442 4.350 0.003 0.000 0.192 93 E C -0.112 176.515 176.600 0.044 0.000 0.986 93 E CA -0.113 56.279 56.400 -0.014 0.000 0.849 93 E CB 0.247 29.939 29.700 -0.014 0.000 0.797 93 E HN 0.244 nan 8.360 nan 0.000 0.482 94 L N 2.011 123.129 121.223 -0.176 0.000 2.418 94 L HA 0.052 4.394 4.340 0.003 0.000 0.274 94 L C 0.898 177.752 176.870 -0.026 0.000 1.135 94 L CA -0.044 54.754 54.840 -0.071 0.000 0.870 94 L CB 0.472 42.369 42.059 -0.270 0.000 1.154 94 L HN 0.071 nan 8.230 nan 0.000 0.462 95 K N 1.739 122.146 120.400 0.011 0.000 3.495 95 K HA -0.282 4.040 4.320 0.003 0.000 0.315 95 K C 0.825 177.404 176.600 -0.036 0.000 1.301 95 K CA 1.472 57.741 56.287 -0.030 0.000 0.985 95 K CB -0.836 31.648 32.500 -0.026 0.000 1.244 95 K HN 0.847 nan 8.250 nan 0.000 0.433 96 N N -0.107 118.576 118.700 -0.029 0.000 2.236 96 N HA 0.023 4.765 4.740 0.003 0.000 0.196 96 N C 0.622 176.118 175.510 -0.024 0.000 1.114 96 N CA 0.671 53.704 53.050 -0.028 0.000 0.859 96 N CB 0.573 39.047 38.487 -0.022 0.000 0.982 96 N HN 0.269 nan 8.380 nan 0.000 0.493 97 G N 0.370 109.170 108.800 -0.001 0.000 2.471 97 G HA2 0.554 4.516 3.960 0.003 0.000 0.332 97 G HA3 0.554 4.516 3.960 0.003 0.000 0.332 97 G C -0.751 173.992 174.900 -0.262 0.000 1.176 97 G CA -0.579 44.500 45.100 -0.036 0.000 0.949 97 G HN 0.289 nan 8.290 nan 0.000 0.488 98 R N 0.352 120.589 120.500 -0.438 0.000 2.686 98 R HA 0.574 4.916 4.340 0.003 0.000 0.286 98 R C -2.895 172.792 176.300 -1.021 0.000 0.969 98 R CA -1.714 53.957 56.100 -0.714 0.000 0.898 98 R CB 1.495 31.581 30.300 -0.358 0.000 1.183 98 R HN 0.186 nan 8.270 nan 0.000 0.456 99 P HA -0.172 nan 4.420 nan 0.000 0.248 99 P C 0.000 177.179 177.300 -0.202 0.000 1.127 99 P CA 0.461 63.191 63.100 -0.617 0.000 0.801 99 P CB 0.291 31.820 31.700 -0.286 0.000 0.732 100 R N 2.756 123.259 120.500 0.005 0.000 2.343 100 R HA -0.137 4.205 4.340 0.003 0.000 0.182 100 R C 1.911 178.215 176.300 0.006 0.000 0.893 100 R CA 2.071 58.188 56.100 0.028 0.000 1.022 100 R CB -0.903 29.460 30.300 0.105 0.000 0.658 100 R HN 0.358 nan 8.270 nan 0.000 0.521 101 S N -1.432 114.284 115.700 0.027 0.000 2.331 101 S HA 0.010 4.482 4.470 0.003 0.000 0.208 101 S C 1.305 175.901 174.600 -0.007 0.000 1.032 101 S CA 1.057 59.262 58.200 0.009 0.000 0.991 101 S CB -0.389 62.824 63.200 0.021 0.000 0.980 101 S HN 0.672 nan 8.310 nan 0.000 0.433 102 G N 1.298 110.090 108.800 -0.014 0.000 3.814 102 G HA2 0.319 4.280 3.960 0.003 0.000 0.293 102 G HA3 0.319 4.280 3.960 0.003 0.000 0.293 102 G C -0.292 174.579 174.900 -0.048 0.000 1.243 102 G CA -0.283 44.801 45.100 -0.026 0.000 1.053 102 G HN 0.494 nan 8.290 nan 0.000 0.562 103 E N 1.038 121.212 120.200 -0.043 0.000 2.216 103 E HA 0.409 4.761 4.350 0.003 0.000 0.279 103 E C 0.639 177.215 176.600 -0.041 0.000 0.997 103 E CA -0.501 55.869 56.400 -0.050 0.000 0.817 103 E CB 1.204 30.913 29.700 0.015 0.000 1.096 103 E HN 0.232 nan 8.360 nan 0.000 0.393 104 T N 1.642 116.162 114.554 -0.057 0.000 2.810 104 T HA 0.247 4.599 4.350 0.003 0.000 0.277 104 T C 1.257 175.992 174.700 0.059 0.000 0.973 104 T CA -0.600 61.491 62.100 -0.015 0.000 0.949 104 T CB 1.150 70.005 68.868 -0.021 0.000 1.075 104 T HN 0.387 nan 8.240 nan 0.000 0.537 105 R N 0.556 121.093 120.500 0.062 0.000 2.070 105 R HA 0.024 4.366 4.340 0.003 0.000 0.232 105 R C 2.839 179.229 176.300 0.149 0.000 1.138 105 R CA 1.829 58.006 56.100 0.129 0.000 0.936 105 R CB -1.826 28.526 30.300 0.088 0.000 0.839 105 R HN 0.876 nan 8.270 nan 0.000 0.429 106 A N 2.010 124.890 122.820 0.101 0.000 1.997 106 A HA -0.261 4.061 4.320 0.003 0.000 0.221 106 A C 2.044 179.695 177.584 0.111 0.000 1.172 106 A CA 2.213 54.313 52.037 0.104 0.000 0.645 106 A CB -0.465 18.598 19.000 0.104 0.000 0.813 106 A HN 0.653 nan 8.150 nan 0.000 0.454 107 E N -1.987 118.258 120.200 0.076 0.000 2.086 107 E HA -0.104 4.248 4.350 0.003 0.000 0.190 107 E C 1.954 178.585 176.600 0.050 0.000 0.975 107 E CA 0.776 57.197 56.400 0.036 0.000 0.813 107 E CB -0.646 28.880 29.700 -0.290 0.000 0.768 107 E HN 0.518 nan 8.360 nan 0.000 0.457 108 F N 2.633 122.568 119.950 -0.024 0.000 2.063 108 F HA -0.254 4.275 4.527 0.003 0.000 0.298 108 F C 2.108 177.933 175.800 0.042 0.000 1.109 108 F CA 2.430 60.429 58.000 -0.002 0.000 1.212 108 F CB 0.031 39.015 39.000 -0.027 0.000 0.973 108 F HN -0.032 nan 8.300 nan 0.000 0.480 109 E N -0.123 120.012 120.200 -0.108 0.000 2.051 109 E HA -0.170 4.182 4.350 0.003 0.000 0.192 109 E C 2.515 179.144 176.600 0.048 0.000 0.991 109 E CA 0.937 57.301 56.400 -0.059 0.000 0.799 109 E CB -0.846 28.914 29.700 0.101 0.000 0.748 109 E HN 0.612 nan 8.360 nan 0.000 0.449 110 G N 2.184 111.015 108.800 0.052 0.000 2.513 110 G HA2 -0.369 3.593 3.960 0.003 0.000 0.219 110 G HA3 -0.369 3.593 3.960 0.003 0.000 0.219 110 G C 1.664 176.587 174.900 0.039 0.000 1.160 110 G CA 1.590 46.721 45.100 0.052 0.000 0.767 110 G HN 0.311 nan 8.290 nan 0.000 0.571 111 R N -0.408 120.092 120.500 0.000 0.000 2.173 111 R HA 0.268 4.610 4.340 0.003 0.000 0.208 111 R C 2.190 178.448 176.300 -0.070 0.000 1.035 111 R CA 0.827 56.917 56.100 -0.017 0.000 1.004 111 R CB -0.514 29.787 30.300 0.002 0.000 0.917 111 R HN 0.187 nan 8.270 nan 0.000 0.462 112 V N 1.812 121.596 119.914 -0.217 0.000 2.343 112 V HA -0.225 3.897 4.120 0.003 0.000 0.247 112 V C 2.715 178.964 176.094 0.259 0.000 1.051 112 V CA 1.944 64.179 62.300 -0.108 0.000 1.036 112 V CB -0.798 30.772 31.823 -0.422 0.000 0.654 112 V HN 0.560 nan 8.190 nan 0.000 0.451 113 A N 0.139 123.208 122.820 0.414 0.000 1.865 113 A HA -0.319 4.003 4.320 0.003 0.000 0.217 113 A C 2.337 180.115 177.584 0.322 0.000 1.191 113 A CA 2.465 54.691 52.037 0.315 0.000 0.623 113 A CB -0.632 18.484 19.000 0.194 0.000 0.826 113 A HN 0.527 nan 8.150 nan 0.000 0.444 114 K N -0.171 120.352 120.400 0.206 0.000 2.015 114 K HA -0.268 4.054 4.320 0.003 0.000 0.216 114 K C 1.845 178.520 176.600 0.125 0.000 1.052 114 K CA 2.164 58.542 56.287 0.153 0.000 0.937 114 K CB -0.337 32.181 32.500 0.030 0.000 0.719 114 K HN 0.622 nan 8.250 nan 0.000 0.446 115 E N -0.106 120.120 120.200 0.043 0.000 2.331 115 E HA -0.116 4.235 4.350 0.003 0.000 0.199 115 E C 1.724 178.279 176.600 -0.076 0.000 1.008 115 E CA 1.047 57.440 56.400 -0.012 0.000 0.843 115 E CB 0.093 29.777 29.700 -0.027 0.000 0.761 115 E HN 0.276 nan 8.360 nan 0.000 0.507 116 S N -0.011 115.587 115.700 -0.171 0.000 2.501 116 S HA 0.060 4.532 4.470 0.003 0.000 0.220 116 S C 0.315 174.498 174.600 -0.696 0.000 0.997 116 S CA -0.107 57.764 58.200 -0.549 0.000 0.919 116 S CB 0.047 62.598 63.200 -1.082 0.000 0.778 116 S HN 0.088 nan 8.310 nan 0.000 0.523 117 F N 2.701 122.428 119.950 -0.372 0.000 2.553 117 F HA 0.190 4.719 4.527 0.003 0.000 0.356 117 F C 0.843 176.587 175.800 -0.095 0.000 1.142 117 F CA -0.001 57.923 58.000 -0.125 0.000 1.322 117 F CB 0.383 39.391 39.000 0.012 0.000 1.126 117 F HN -0.031 nan 8.300 nan 0.000 0.599 118 D N 2.660 123.158 120.400 0.163 0.000 2.389 118 D HA 0.129 4.770 4.640 0.003 0.000 0.256 118 D C 0.319 176.713 176.300 0.156 0.000 1.239 118 D CA -0.174 53.887 54.000 0.102 0.000 0.925 118 D CB 0.700 41.515 40.800 0.025 0.000 1.145 118 D HN 0.644 nan 8.370 nan 0.000 0.542 119 E N 1.556 121.847 120.200 0.152 0.000 2.204 119 E HA -0.163 4.189 4.350 0.003 0.000 0.194 119 E C 0.829 177.564 176.600 0.225 0.000 0.989 119 E CA 0.849 57.355 56.400 0.177 0.000 0.824 119 E CB 0.507 30.297 29.700 0.151 0.000 0.756 119 E HN 0.441 nan 8.360 nan 0.000 0.477 120 E N 1.187 121.559 120.200 0.286 0.000 2.077 120 E HA -0.174 4.177 4.350 0.003 0.000 0.193 120 E C 1.818 178.460 176.600 0.069 0.000 0.989 120 E CA 1.151 57.721 56.400 0.283 0.000 0.800 120 E CB 0.004 29.827 29.700 0.205 0.000 0.746 120 E HN 0.040 nan 8.360 nan 0.000 0.452 121 K N -0.510 119.918 120.400 0.048 0.000 2.025 121 K HA -0.029 4.293 4.320 0.003 0.000 0.207 121 K C 2.089 178.677 176.600 -0.019 0.000 1.049 121 K CA 1.275 57.560 56.287 -0.004 0.000 0.933 121 K CB -0.579 31.926 32.500 0.009 0.000 0.714 121 K HN 0.234 nan 8.250 nan 0.000 0.438 122 G N 0.438 109.259 108.800 0.035 0.000 2.440 122 G HA2 -0.288 3.674 3.960 0.003 0.000 0.218 122 G HA3 -0.288 3.674 3.960 0.003 0.000 0.218 122 G C 1.367 176.223 174.900 -0.074 0.000 1.154 122 G CA 0.668 45.821 45.100 0.088 0.000 0.767 122 G HN 0.228 nan 8.290 nan 0.000 0.552 123 F N 2.716 122.256 119.950 -0.683 0.000 2.069 123 F HA -0.212 4.317 4.527 0.003 0.000 0.298 123 F C 2.996 178.563 175.800 -0.389 0.000 1.113 123 F CA 2.059 59.639 58.000 -0.700 0.000 1.214 123 F CB -0.760 37.774 39.000 -0.776 0.000 0.978 123 F HN 0.380 nan 8.300 nan 0.000 0.474 124 Q N 0.322 119.870 119.800 -0.420 0.000 2.124 124 Q HA -0.204 4.138 4.340 0.003 0.000 0.202 124 Q C 2.080 177.815 176.000 -0.442 0.000 0.977 124 Q CA 1.859 57.342 55.803 -0.533 0.000 0.850 124 Q CB -0.910 27.616 28.738 -0.354 0.000 0.901 124 Q HN 0.313 nan 8.270 nan 0.000 0.429 125 R N 1.371 121.679 120.500 -0.319 0.000 2.097 125 R HA -0.068 4.273 4.340 0.003 0.000 0.236 125 R C 2.255 178.231 176.300 -0.541 0.000 1.135 125 R CA 2.268 58.151 56.100 -0.362 0.000 0.934 125 R CB -1.290 28.862 30.300 -0.246 0.000 0.846 125 R HN 0.380 nan 8.270 nan 0.000 0.431 126 A N 0.636 123.187 122.820 -0.449 0.000 1.927 126 A HA -0.243 4.079 4.320 0.003 0.000 0.220 126 A C 2.339 179.706 177.584 -0.362 0.000 1.185 126 A CA 1.973 53.798 52.037 -0.354 0.000 0.639 126 A CB -0.668 18.410 19.000 0.130 0.000 0.820 126 A HN 0.453 nan 8.150 nan 0.000 0.451 127 R N -0.711 119.468 120.500 -0.535 0.000 2.083 127 R HA -0.190 4.152 4.340 0.003 0.000 0.237 127 R C 2.220 178.305 176.300 -0.358 0.000 1.137 127 R CA 1.966 57.735 56.100 -0.552 0.000 0.951 127 R CB -0.266 29.515 30.300 -0.866 0.000 0.851 127 R HN 0.723 nan 8.270 nan 0.000 0.434 128 E N -0.543 119.443 120.200 -0.356 0.000 2.017 128 E HA -0.167 4.185 4.350 0.003 0.000 0.193 128 E C 1.979 178.447 176.600 -0.220 0.000 0.997 128 E CA 1.671 57.915 56.400 -0.259 0.000 0.804 128 E CB -0.095 29.458 29.700 -0.245 0.000 0.757 128 E HN 0.072 nan 8.360 nan 0.000 0.448 129 V N 1.473 121.202 119.914 -0.308 0.000 2.278 129 V HA -0.352 3.770 4.120 0.003 0.000 0.251 129 V C 2.305 178.366 176.094 -0.055 0.000 1.062 129 V CA 2.034 64.211 62.300 -0.205 0.000 1.038 129 V CB -1.065 30.522 31.823 -0.393 0.000 0.646 129 V HN 0.377 nan 8.190 nan 0.000 0.447 130 A N 0.480 123.236 122.820 -0.106 0.000 2.067 130 A HA -0.169 4.153 4.320 0.003 0.000 0.219 130 A C 2.536 180.105 177.584 -0.024 0.000 1.158 130 A CA 2.060 54.064 52.037 -0.054 0.000 0.661 130 A CB -0.593 18.346 19.000 -0.101 0.000 0.801 130 A HN 0.724 nan 8.150 nan 0.000 0.452 131 S N -0.292 115.373 115.700 -0.059 0.000 2.345 131 S HA -0.126 4.346 4.470 0.003 0.000 0.219 131 S C 1.777 176.385 174.600 0.014 0.000 1.031 131 S CA 1.316 59.499 58.200 -0.029 0.000 0.984 131 S CB -1.089 62.076 63.200 -0.058 0.000 0.874 131 S HN 0.305 nan 8.310 nan 0.000 0.451 132 V N 2.950 122.869 119.914 0.007 0.000 2.236 132 V HA -0.362 3.760 4.120 0.003 0.000 0.255 132 V C 2.748 178.913 176.094 0.118 0.000 1.068 132 V CA 2.847 65.177 62.300 0.049 0.000 1.044 132 V CB -1.089 30.755 31.823 0.036 0.000 0.653 132 V HN 0.546 nan 8.190 nan 0.000 0.448 133 M N -0.412 119.295 119.600 0.178 0.000 2.080 133 M HA -0.226 4.256 4.480 0.003 0.000 0.260 133 M C 2.070 178.555 176.300 0.307 0.000 1.068 133 M CA 2.459 57.949 55.300 0.316 0.000 1.109 133 M CB -0.826 32.037 32.600 0.439 0.000 1.342 133 M HN 0.386 nan 8.290 nan 0.000 0.405 134 N N 0.165 118.982 118.700 0.195 0.000 2.061 134 N HA -0.168 4.574 4.740 0.003 0.000 0.193 134 N C 1.564 177.144 175.510 0.117 0.000 1.030 134 N CA 1.480 54.617 53.050 0.144 0.000 0.856 134 N CB -0.043 38.490 38.487 0.076 0.000 1.023 134 N HN 0.278 nan 8.380 nan 0.000 0.424 135 R N -0.164 120.392 120.500 0.094 0.000 2.275 135 R HA 0.193 4.535 4.340 0.003 0.000 0.199 135 R C 1.958 178.312 176.300 0.090 0.000 0.989 135 R CA 0.595 56.739 56.100 0.074 0.000 1.016 135 R CB 0.041 30.368 30.300 0.046 0.000 0.918 135 R HN 0.172 nan 8.270 nan 0.000 0.473 136 A N 1.254 124.153 122.820 0.132 0.000 2.024 136 A HA -0.150 4.172 4.320 0.003 0.000 0.220 136 A C 1.866 179.599 177.584 0.250 0.000 1.164 136 A CA 1.149 53.283 52.037 0.162 0.000 0.643 136 A CB -0.214 18.868 19.000 0.136 0.000 0.806 136 A HN 0.099 nan 8.150 nan 0.000 0.451 137 L N 0.291 121.645 121.223 0.218 0.000 2.044 137 L HA -0.020 4.322 4.340 0.003 0.000 0.205 137 L C 1.475 178.352 176.870 0.012 0.000 1.075 137 L CA 1.387 56.288 54.840 0.100 0.000 0.747 137 L CB -0.855 41.225 42.059 0.034 0.000 0.903 137 L HN 0.691 nan 8.230 nan 0.000 0.435 138 E N -1.134 119.078 120.200 0.020 0.000 2.349 138 E HA 0.065 4.416 4.350 0.003 0.000 0.265 138 E C 0.343 176.935 176.600 -0.015 0.000 1.064 138 E CA 0.300 56.688 56.400 -0.021 0.000 0.886 138 E CB 0.584 30.287 29.700 0.006 0.000 1.036 138 E HN 0.297 nan 8.360 nan 0.000 0.413 139 N N 0.441 119.120 118.700 -0.035 0.000 2.804 139 N HA -0.297 4.445 4.740 0.003 0.000 0.220 139 N C -0.438 175.051 175.510 -0.035 0.000 0.878 139 N CA 1.118 54.179 53.050 0.018 0.000 1.387 139 N CB -1.048 37.477 38.487 0.064 0.000 0.940 139 N HN 0.706 nan 8.380 nan 0.000 0.592 140 A N 0.404 123.177 122.820 -0.078 0.000 2.395 140 A HA 0.214 4.535 4.320 0.003 0.000 0.286 140 A C 0.193 177.677 177.584 -0.167 0.000 1.193 140 A CA 0.063 52.081 52.037 -0.031 0.000 0.852 140 A CB 0.077 19.117 19.000 0.067 0.000 1.118 140 A HN 0.496 nan 8.150 nan 0.000 0.524 141 H N 1.509 120.622 119.070 0.072 0.000 2.594 141 H HA 0.129 4.687 4.556 0.003 0.000 0.279 141 H C -0.624 174.748 175.328 0.073 0.000 1.042 141 H CA 0.740 56.826 56.048 0.064 0.000 1.177 141 H CB 0.472 30.260 29.762 0.043 0.000 1.524 141 H HN 0.962 nan 8.280 nan 0.000 0.537 142 D N -1.998 118.506 120.400 0.173 0.000 2.626 142 D HA 0.036 4.678 4.640 0.003 0.000 0.278 142 D C 0.776 177.182 176.300 0.177 0.000 1.211 142 D CA -0.739 53.357 54.000 0.161 0.000 0.903 142 D CB 1.061 41.929 40.800 0.115 0.000 1.408 142 D HN -0.144 nan 8.370 nan 0.000 0.454 143 E N -0.129 120.195 120.200 0.207 0.000 2.110 143 E HA -0.181 4.171 4.350 0.003 0.000 0.193 143 E C 1.399 178.103 176.600 0.173 0.000 0.988 143 E CA 1.029 57.557 56.400 0.214 0.000 0.804 143 E CB 0.073 29.907 29.700 0.223 0.000 0.745 143 E HN 0.410 nan 8.360 nan 0.000 0.458 144 S N 0.043 115.806 115.700 0.104 0.000 2.359 144 S HA -0.261 4.211 4.470 0.003 0.000 0.222 144 S C 2.017 176.645 174.600 0.047 0.000 1.038 144 S CA 1.367 59.598 58.200 0.052 0.000 1.051 144 S CB -0.382 62.837 63.200 0.031 0.000 0.944 144 S HN 0.492 nan 8.310 nan 0.000 0.433 145 A N 0.380 123.243 122.820 0.072 0.000 1.915 145 A HA -0.247 4.074 4.320 0.003 0.000 0.220 145 A C 1.999 179.631 177.584 0.080 0.000 1.198 145 A CA 2.401 54.481 52.037 0.072 0.000 0.647 145 A CB -1.282 17.773 19.000 0.090 0.000 0.825 145 A HN 0.781 nan 8.150 nan 0.000 0.456 146 Y N 0.071 120.362 120.300 -0.016 0.000 2.200 146 Y HA -0.102 4.450 4.550 0.003 0.000 0.290 146 Y C 1.929 177.820 175.900 -0.014 0.000 1.137 146 Y CA 1.795 59.874 58.100 -0.035 0.000 1.163 146 Y CB -0.304 38.100 38.460 -0.093 0.000 0.988 146 Y HN 0.206 nan 8.280 nan 0.000 0.518 147 L N 0.480 121.522 121.223 -0.301 0.000 2.027 147 L HA -0.182 4.160 4.340 0.003 0.000 0.206 147 L C 2.500 179.236 176.870 -0.222 0.000 1.074 147 L CA 1.825 56.445 54.840 -0.366 0.000 0.745 147 L CB -0.750 41.198 42.059 -0.186 0.000 0.898 147 L HN 0.387 nan 8.230 nan 0.000 0.433 148 D N 0.054 120.375 120.400 -0.131 0.000 2.178 148 D HA -0.215 4.427 4.640 0.003 0.000 0.202 148 D C 1.598 177.860 176.300 -0.063 0.000 0.974 148 D CA 1.114 55.065 54.000 -0.082 0.000 0.841 148 D CB -0.070 40.700 40.800 -0.051 0.000 0.953 148 D HN 0.207 nan 8.370 nan 0.000 0.478 149 N N 0.429 119.088 118.700 -0.069 0.000 2.149 149 N HA -0.148 4.594 4.740 0.003 0.000 0.188 149 N C 1.815 177.294 175.510 -0.051 0.000 1.019 149 N CA 0.633 53.657 53.050 -0.042 0.000 0.857 149 N CB -0.423 38.062 38.487 -0.004 0.000 0.997 149 N HN 0.313 nan 8.380 nan 0.000 0.426 150 L N 1.103 122.248 121.223 -0.131 0.000 2.127 150 L HA 0.072 4.414 4.340 0.003 0.000 0.203 150 L C 1.610 178.520 176.870 0.067 0.000 1.080 150 L CA 1.438 56.238 54.840 -0.067 0.000 0.768 150 L CB -0.205 41.692 42.059 -0.271 0.000 0.924 150 L HN -0.080 nan 8.230 nan 0.000 0.444 151 K N -0.242 120.203 120.400 0.076 0.000 2.360 151 K HA -0.157 4.165 4.320 0.003 0.000 0.201 151 K C 1.668 178.296 176.600 0.046 0.000 1.046 151 K CA 1.397 57.744 56.287 0.101 0.000 0.940 151 K CB -0.011 32.502 32.500 0.021 0.000 0.748 151 K HN 0.430 nan 8.250 nan 0.000 0.465 152 K N 0.062 120.473 120.400 0.019 0.000 2.313 152 K HA 0.049 4.370 4.320 0.003 0.000 0.197 152 K C 1.661 178.269 176.600 0.012 0.000 1.061 152 K CA 0.061 56.355 56.287 0.012 0.000 0.980 152 K CB 0.263 32.764 32.500 0.002 0.000 0.888 152 K HN 0.034 nan 8.250 nan 0.000 0.502 153 E N 1.117 121.325 120.200 0.015 0.000 2.130 153 E HA -0.189 4.163 4.350 0.003 0.000 0.196 153 E C 1.768 178.373 176.600 0.009 0.000 0.998 153 E CA 1.105 57.514 56.400 0.014 0.000 0.806 153 E CB 0.037 29.752 29.700 0.024 0.000 0.738 153 E HN 0.096 nan 8.360 nan 0.000 0.459 154 L N -0.058 121.178 121.223 0.021 0.000 2.240 154 L HA 0.012 4.354 4.340 0.003 0.000 0.211 154 L C 2.088 178.954 176.870 -0.007 0.000 1.106 154 L CA 1.138 55.981 54.840 0.004 0.000 0.793 154 L CB -0.559 41.519 42.059 0.032 0.000 0.927 154 L HN -0.029 nan 8.230 nan 0.000 0.446 155 A N -1.476 121.348 122.820 0.006 0.000 2.123 155 A HA -0.094 4.227 4.320 0.003 0.000 0.214 155 A C 2.087 179.667 177.584 -0.007 0.000 1.152 155 A CA 1.107 53.144 52.037 0.001 0.000 0.728 155 A CB -0.544 18.461 19.000 0.008 0.000 0.814 155 A HN 0.478 nan 8.150 nan 0.000 0.464 156 N N -0.238 118.457 118.700 -0.008 0.000 2.173 156 N HA 0.076 4.818 4.740 0.003 0.000 0.184 156 N C 1.288 176.787 175.510 -0.019 0.000 1.025 156 N CA 0.873 53.915 53.050 -0.012 0.000 0.852 156 N CB -0.205 38.276 38.487 -0.010 0.000 0.998 156 N HN 0.432 nan 8.380 nan 0.000 0.427 157 G N -0.529 108.256 108.800 -0.025 0.000 2.647 157 G HA2 -0.002 3.960 3.960 0.003 0.000 0.271 157 G HA3 -0.002 3.960 3.960 0.003 0.000 0.271 157 G C -0.312 174.568 174.900 -0.034 0.000 1.300 157 G CA -0.240 44.839 45.100 -0.035 0.000 0.997 157 G HN 0.417 nan 8.290 nan 0.000 0.533 158 N N -0.430 118.246 118.700 -0.041 0.000 2.497 158 N HA 0.126 4.868 4.740 0.003 0.000 0.284 158 N C -0.948 174.534 175.510 -0.047 0.000 1.459 158 N CA -0.309 52.719 53.050 -0.037 0.000 0.899 158 N CB 0.876 39.344 38.487 -0.031 0.000 1.316 158 N HN 0.281 nan 8.380 nan 0.000 0.500 159 D N 1.418 121.782 120.400 -0.062 0.000 2.368 159 D HA 0.047 4.689 4.640 0.003 0.000 0.268 159 D C 1.235 177.480 176.300 -0.091 0.000 1.298 159 D CA 0.031 53.978 54.000 -0.089 0.000 0.938 159 D CB 0.796 41.524 40.800 -0.120 0.000 1.101 159 D HN 0.401 nan 8.370 nan 0.000 0.509 160 A N 4.277 127.049 122.820 -0.079 0.000 2.067 160 A HA -0.261 4.061 4.320 0.003 0.000 0.224 160 A C 2.046 179.560 177.584 -0.117 0.000 1.172 160 A CA 1.000 52.992 52.037 -0.075 0.000 0.662 160 A CB -0.331 18.633 19.000 -0.059 0.000 0.814 160 A HN 0.596 nan 8.150 nan 0.000 0.468 161 L N -0.484 120.614 121.223 -0.209 0.000 2.127 161 L HA -0.169 4.172 4.340 0.003 0.000 0.211 161 L C 2.448 179.116 176.870 -0.336 0.000 1.089 161 L CA 1.636 56.221 54.840 -0.425 0.000 0.757 161 L CB -0.733 40.955 42.059 -0.618 0.000 0.899 161 L HN 0.358 nan 8.230 nan 0.000 0.434 162 R N 0.104 120.524 120.500 -0.133 0.000 2.159 162 R HA -0.221 4.121 4.340 0.003 0.000 0.252 162 R C 1.537 177.918 176.300 0.135 0.000 1.144 162 R CA 1.810 57.942 56.100 0.053 0.000 0.961 162 R CB -0.787 29.530 30.300 0.029 0.000 0.877 162 R HN 0.534 nan 8.270 nan 0.000 0.444 163 N N 1.091 119.821 118.700 0.051 0.000 2.461 163 N HA -0.067 4.675 4.740 0.003 0.000 0.188 163 N C 0.116 175.697 175.510 0.120 0.000 1.134 163 N CA 0.167 53.264 53.050 0.078 0.000 0.878 163 N CB -0.006 38.498 38.487 0.028 0.000 0.972 163 N HN 0.199 nan 8.380 nan 0.000 0.456 164 E N 1.557 121.833 120.200 0.127 0.000 2.384 164 E HA -0.000 4.352 4.350 0.003 0.000 0.266 164 E C -0.480 176.293 176.600 0.289 0.000 1.012 164 E CA -0.270 56.202 56.400 0.119 0.000 0.901 164 E CB 0.385 30.054 29.700 -0.051 0.000 0.967 164 E HN 0.104 nan 8.360 nan 0.000 0.435 165 D N 2.488 123.004 120.400 0.194 0.000 2.505 165 D HA -0.112 4.530 4.640 0.003 0.000 0.229 165 D C 0.767 177.262 176.300 0.325 0.000 1.215 165 D CA 1.054 55.176 54.000 0.203 0.000 0.880 165 D CB 0.689 41.561 40.800 0.120 0.000 1.228 165 D HN 0.531 nan 8.370 nan 0.000 0.497 166 A N 3.339 126.265 122.820 0.176 0.000 1.933 166 A HA -0.140 4.182 4.320 0.003 0.000 0.218 166 A C 1.883 179.559 177.584 0.153 0.000 1.175 166 A CA 1.282 53.377 52.037 0.096 0.000 0.628 166 A CB -0.103 18.887 19.000 -0.016 0.000 0.814 166 A HN 0.653 nan 8.150 nan 0.000 0.444 167 R N 0.323 120.900 120.500 0.129 0.000 2.507 167 R HA 0.136 4.478 4.340 0.003 0.000 0.298 167 R C 0.397 176.765 176.300 0.114 0.000 0.999 167 R CA 0.399 56.564 56.100 0.108 0.000 1.082 167 R CB 0.257 30.597 30.300 0.066 0.000 1.246 167 R HN 0.603 nan 8.270 nan 0.000 0.553 168 S N 0.343 116.141 115.700 0.163 0.000 2.569 168 S HA 0.057 4.528 4.470 0.003 0.000 0.274 168 S C -1.583 173.089 174.600 0.120 0.000 1.353 168 S CA -1.034 57.252 58.200 0.144 0.000 1.023 168 S CB 0.844 64.161 63.200 0.195 0.000 0.876 168 S HN -0.136 nan 8.310 nan 0.000 0.540 169 P HA -0.186 nan 4.420 nan 0.000 0.217 169 P C 1.209 178.544 177.300 0.058 0.000 1.158 169 P CA 1.435 64.572 63.100 0.062 0.000 0.887 169 P CB -0.159 31.561 31.700 0.034 0.000 0.792 170 F N -1.262 118.665 119.950 -0.038 0.000 2.024 170 F HA -0.318 4.211 4.527 0.003 0.000 0.296 170 F C 2.270 178.039 175.800 -0.052 0.000 1.137 170 F CA 1.802 59.751 58.000 -0.085 0.000 1.200 170 F CB -0.941 37.923 39.000 -0.227 0.000 0.954 170 F HN -0.092 nan 8.300 nan 0.000 0.497 171 Y N -0.638 119.590 120.300 -0.119 0.000 2.395 171 Y HA -0.142 4.410 4.550 0.003 0.000 0.293 171 Y C 2.579 178.408 175.900 -0.118 0.000 1.123 171 Y CA 0.810 58.804 58.100 -0.177 0.000 1.227 171 Y CB -0.342 38.115 38.460 -0.005 0.000 1.012 171 Y HN 0.018 nan 8.280 nan 0.000 0.552 172 S N 0.063 115.812 115.700 0.080 0.000 2.442 172 S HA -0.232 4.240 4.470 0.003 0.000 0.236 172 S C 2.306 176.890 174.600 -0.026 0.000 1.007 172 S CA 0.738 58.957 58.200 0.031 0.000 0.965 172 S CB -0.473 62.756 63.200 0.049 0.000 0.773 172 S HN 0.544 nan 8.310 nan 0.000 0.504 173 A N 2.132 124.926 122.820 -0.043 0.000 1.884 173 A HA -0.149 4.173 4.320 0.003 0.000 0.219 173 A C 2.086 179.627 177.584 -0.071 0.000 1.197 173 A CA 1.496 53.553 52.037 0.034 0.000 0.637 173 A CB -0.884 18.239 19.000 0.204 0.000 0.827 173 A HN 0.465 nan 8.150 nan 0.000 0.450 174 L N 0.226 121.192 121.223 -0.429 0.000 2.005 174 L HA -0.202 4.139 4.340 0.003 0.000 0.207 174 L C 2.968 179.379 176.870 -0.766 0.000 1.072 174 L CA 2.541 56.780 54.840 -1.003 0.000 0.744 174 L CB -0.723 40.414 42.059 -1.536 0.000 0.895 174 L HN 0.713 nan 8.230 nan 0.000 0.433 175 R N 0.631 120.850 120.500 -0.468 0.000 2.127 175 R HA -0.197 4.145 4.340 0.003 0.000 0.238 175 R C 1.494 177.819 176.300 0.043 0.000 1.134 175 R CA 2.037 58.062 56.100 -0.126 0.000 0.975 175 R CB -1.061 29.263 30.300 0.040 0.000 0.865 175 R HN 0.687 nan 8.270 nan 0.000 0.447 176 N N 0.665 119.369 118.700 0.007 0.000 2.398 176 N HA -0.091 4.651 4.740 0.003 0.000 0.188 176 N C -0.023 175.531 175.510 0.074 0.000 1.122 176 N CA 0.413 53.497 53.050 0.057 0.000 0.866 176 N CB 0.127 38.644 38.487 0.050 0.000 0.970 176 N HN 0.150 nan 8.380 nan 0.000 0.462 177 T N 1.325 115.923 114.554 0.075 0.000 2.761 177 T HA 0.141 4.493 4.350 0.003 0.000 0.287 177 T C -1.552 173.226 174.700 0.130 0.000 0.931 177 T CA -1.469 60.700 62.100 0.114 0.000 1.164 177 T CB 1.137 70.094 68.868 0.148 0.000 0.876 177 T HN -0.032 nan 8.240 nan 0.000 0.534 178 P HA -0.201 nan 4.420 nan 0.000 0.214 178 P C 1.858 179.199 177.300 0.069 0.000 1.172 178 P CA 1.925 65.079 63.100 0.090 0.000 0.925 178 P CB -0.193 31.568 31.700 0.102 0.000 0.793 179 S N -1.202 114.550 115.700 0.088 0.000 2.448 179 S HA -0.274 4.197 4.470 0.003 0.000 0.247 179 S C 1.728 176.317 174.600 -0.018 0.000 1.033 179 S CA 1.559 59.779 58.200 0.034 0.000 1.003 179 S CB -1.737 61.450 63.200 -0.021 0.000 0.786 179 S HN 0.160 nan 8.310 nan 0.000 0.495 180 F N 2.739 122.608 119.950 -0.135 0.000 2.163 180 F HA 0.094 4.623 4.527 0.003 0.000 0.297 180 F C 1.780 177.413 175.800 -0.278 0.000 1.094 180 F CA 1.027 58.906 58.000 -0.200 0.000 1.290 180 F CB -0.351 38.520 39.000 -0.215 0.000 1.017 180 F HN 0.013 nan 8.300 nan 0.000 0.483 181 K N 0.583 120.654 120.400 -0.548 0.000 2.555 181 K HA -0.021 4.301 4.320 0.003 0.000 0.193 181 K C 0.068 176.336 176.600 -0.554 0.000 1.032 181 K CA 0.265 56.017 56.287 -0.892 0.000 1.004 181 K CB -0.215 31.973 32.500 -0.521 0.000 0.804 181 K HN 0.341 nan 8.250 nan 0.000 0.496 182 E N 0.588 120.592 120.200 -0.326 0.000 2.249 182 E HA 0.121 4.472 4.350 0.003 0.000 0.280 182 E C 0.642 177.164 176.600 -0.130 0.000 1.016 182 E CA -0.344 55.961 56.400 -0.158 0.000 0.830 182 E CB 1.298 30.968 29.700 -0.049 0.000 1.081 182 E HN 0.052 nan 8.360 nan 0.000 0.395 183 R N 3.150 123.607 120.500 -0.072 0.000 2.097 183 R HA -0.263 4.079 4.340 0.003 0.000 0.236 183 R C 1.688 177.979 176.300 -0.014 0.000 1.135 183 R CA 2.446 58.523 56.100 -0.040 0.000 0.934 183 R CB -0.231 30.062 30.300 -0.011 0.000 0.846 183 R HN 0.663 nan 8.270 nan 0.000 0.431 184 N N -0.284 118.424 118.700 0.014 0.000 2.165 184 N HA -0.189 4.553 4.740 0.003 0.000 0.200 184 N C 0.692 176.236 175.510 0.056 0.000 0.991 184 N CA 2.054 55.136 53.050 0.053 0.000 0.904 184 N CB -0.757 37.782 38.487 0.086 0.000 1.068 184 N HN 0.413 nan 8.380 nan 0.000 0.530 185 G N -3.554 105.252 108.800 0.011 0.000 2.720 185 G HA2 0.540 4.502 3.960 0.003 0.000 0.295 185 G HA3 0.540 4.502 3.960 0.003 0.000 0.295 185 G C 0.465 175.297 174.900 -0.113 0.000 1.437 185 G CA 0.213 45.293 45.100 -0.034 0.000 0.886 185 G HN 0.598 nan 8.290 nan 0.000 0.509 186 G N 1.405 110.138 108.800 -0.112 0.000 5.206 186 G HA2 -0.360 3.601 3.960 0.003 0.000 0.328 186 G HA3 -0.360 3.601 3.960 0.003 0.000 0.328 186 G C 0.816 175.576 174.900 -0.234 0.000 1.382 186 G CA 1.209 46.219 45.100 -0.149 0.000 0.994 186 G HN 2.190 nan 8.290 nan 0.000 0.800 187 N N -0.148 118.332 118.700 -0.366 0.000 2.780 187 N HA -0.255 4.487 4.740 0.003 0.000 0.247 187 N C 0.613 175.912 175.510 -0.351 0.000 1.076 187 N CA 1.037 53.893 53.050 -0.323 0.000 0.688 187 N CB -1.156 37.258 38.487 -0.122 0.000 0.957 187 N HN 1.147 nan 8.380 nan 0.000 0.551 188 H N -2.410 116.198 119.070 -0.770 0.000 3.329 188 H HA -0.203 4.355 4.556 0.003 0.000 0.245 188 H C -0.361 174.775 175.328 -0.322 0.000 1.099 188 H CA 1.698 57.246 56.048 -0.833 0.000 1.186 188 H CB -1.101 28.459 29.762 -0.336 0.000 1.243 188 H HN 0.548 nan 8.280 nan 0.000 0.319 189 D N 0.582 120.912 120.400 -0.116 0.000 2.473 189 D HA 0.206 4.848 4.640 0.003 0.000 0.226 189 D C -1.555 174.841 176.300 0.160 0.000 1.089 189 D CA -2.274 51.788 54.000 0.104 0.000 0.883 189 D CB 1.185 42.041 40.800 0.093 0.000 1.029 189 D HN 0.009 nan 8.370 nan 0.000 0.517 190 P HA -0.247 nan 4.420 nan 0.000 0.218 190 P C 1.482 178.718 177.300 -0.106 0.000 1.154 190 P CA 1.636 64.704 63.100 -0.055 0.000 0.872 190 P CB 0.153 31.721 31.700 -0.219 0.000 0.790 191 S N -0.653 114.952 115.700 -0.158 0.000 2.419 191 S HA -0.173 4.299 4.470 0.003 0.000 0.235 191 S C 1.768 176.315 174.600 -0.088 0.000 1.019 191 S CA 0.895 58.976 58.200 -0.197 0.000 0.982 191 S CB -0.924 61.980 63.200 -0.495 0.000 0.789 191 S HN 0.112 nan 8.310 nan 0.000 0.490 192 R N 0.225 120.699 120.500 -0.044 0.000 2.343 192 R HA 0.227 4.569 4.340 0.003 0.000 0.202 192 R C -0.003 176.282 176.300 -0.024 0.000 1.023 192 R CA 0.281 56.374 56.100 -0.012 0.000 1.084 192 R CB -0.147 30.154 30.300 0.002 0.000 0.956 192 R HN 0.463 nan 8.270 nan 0.000 0.478 193 M N 0.305 119.894 119.600 -0.019 0.000 2.796 193 M HA 0.361 4.843 4.480 0.003 0.000 0.303 193 M C -0.541 175.785 176.300 0.043 0.000 1.240 193 M CA -0.867 54.434 55.300 0.001 0.000 0.831 193 M CB 1.837 34.452 32.600 0.024 0.000 1.750 193 M HN -0.149 nan 8.290 nan 0.000 0.484 194 K N -0.112 120.339 120.400 0.086 0.000 2.498 194 K HA 0.829 5.151 4.320 0.003 0.000 0.254 194 K C -1.233 175.403 176.600 0.059 0.000 0.933 194 K CA -0.838 55.506 56.287 0.095 0.000 0.806 194 K CB 2.047 34.573 32.500 0.043 0.000 1.301 194 K HN 0.670 nan 8.250 nan 0.000 0.432 195 A N 2.171 124.954 122.820 -0.062 0.000 2.488 195 A HA 0.446 4.768 4.320 0.003 0.000 0.249 195 A C 0.174 177.601 177.584 -0.263 0.000 1.083 195 A CA -0.193 51.560 52.037 -0.473 0.000 0.768 195 A CB -0.072 18.667 19.000 -0.436 0.000 1.017 195 A HN 0.875 nan 8.150 nan 0.000 0.496 196 V N 1.040 120.764 119.914 -0.318 0.000 2.876 196 V HA 0.853 4.975 4.120 0.003 0.000 0.312 196 V C -0.562 175.383 176.094 -0.248 0.000 1.085 196 V CA -0.858 61.314 62.300 -0.212 0.000 0.945 196 V CB 1.524 33.299 31.823 -0.080 0.000 1.017 196 V HN 0.702 nan 8.190 nan 0.000 0.428 197 I N 4.279 124.692 120.570 -0.261 0.000 2.689 197 I HA 0.801 4.973 4.170 0.003 0.000 0.299 197 I C -0.833 175.107 176.117 -0.294 0.000 1.059 197 I CA -0.797 60.398 61.300 -0.176 0.000 1.055 197 I CB 2.289 40.318 38.000 0.049 0.000 1.243 197 I HN 1.004 nan 8.210 nan 0.000 0.425 198 Y N 1.949 122.163 120.300 -0.144 0.000 2.638 198 Y HA 0.705 5.257 4.550 0.003 0.000 0.335 198 Y C -1.149 174.782 175.900 0.051 0.000 1.155 198 Y CA -1.045 57.006 58.100 -0.083 0.000 1.046 198 Y CB 1.514 39.969 38.460 -0.007 0.000 1.303 198 Y HN 0.420 nan 8.280 nan 0.000 0.460 199 S N 1.543 117.345 115.700 0.169 0.000 2.501 199 S HA 0.471 4.943 4.470 0.003 0.000 0.301 199 S C -1.304 173.244 174.600 -0.086 0.000 1.096 199 S CA -0.890 57.176 58.200 -0.223 0.000 1.063 199 S CB 1.016 63.923 63.200 -0.488 0.000 1.042 199 S HN 0.690 nan 8.310 nan 0.000 0.494 200 K N 3.057 123.324 120.400 -0.221 0.000 2.265 200 K HA 0.313 4.635 4.320 0.003 0.000 0.267 200 K C -1.062 175.463 176.600 -0.125 0.000 0.994 200 K CA -0.451 55.617 56.287 -0.364 0.000 0.860 200 K CB 0.467 32.681 32.500 -0.477 0.000 1.099 200 K HN 0.793 nan 8.250 nan 0.000 0.448 201 H N 3.857 122.775 119.070 -0.253 0.000 2.527 201 H HA 0.338 4.896 4.556 0.003 0.000 0.321 201 H C -0.584 174.474 175.328 -0.451 0.000 1.087 201 H CA -0.662 55.103 56.048 -0.472 0.000 1.337 201 H CB 0.660 29.895 29.762 -0.879 0.000 1.440 201 H HN 0.484 nan 8.280 nan 0.000 0.490 202 F N -0.144 119.632 119.950 -0.290 0.000 2.877 202 F HA 0.294 4.823 4.527 0.003 0.000 0.319 202 F C -1.950 173.975 175.800 0.209 0.000 1.174 202 F CA -1.655 56.313 58.000 -0.053 0.000 0.903 202 F CB 1.089 39.999 39.000 -0.150 0.000 1.357 202 F HN 0.487 nan 8.300 nan 0.000 0.472 203 W N 2.661 124.085 121.300 0.205 0.000 2.469 203 W HA 0.406 5.068 4.660 0.003 0.000 0.320 203 W C 0.737 177.296 176.519 0.066 0.000 1.086 203 W CA -0.156 57.209 57.345 0.033 0.000 1.211 203 W CB 2.440 31.945 29.460 0.075 0.000 1.298 203 W HN 0.929 nan 8.180 nan 0.000 0.525 204 S N 2.953 118.226 115.700 -0.711 0.000 2.377 204 S HA 0.011 4.483 4.470 0.003 0.000 0.223 204 S C 1.141 175.553 174.600 -0.312 0.000 1.030 204 S CA 0.999 58.962 58.200 -0.394 0.000 0.970 204 S CB -0.376 62.545 63.200 -0.465 0.000 0.830 204 S HN 0.578 nan 8.310 nan 0.000 0.473 205 G N 1.217 109.484 108.800 -0.888 0.000 3.161 205 G HA2 0.410 4.372 3.960 0.003 0.000 0.293 205 G HA3 0.410 4.372 3.960 0.003 0.000 0.293 205 G C 0.358 175.371 174.900 0.188 0.000 0.893 205 G CA -0.553 44.393 45.100 -0.257 0.000 1.756 205 G HN 0.543 nan 8.290 nan 0.000 0.549 206 Q N 0.585 120.517 119.800 0.220 0.000 2.354 206 Q HA -0.003 4.338 4.340 0.003 0.000 0.203 206 Q C 0.109 176.227 176.000 0.197 0.000 0.933 206 Q CA 0.058 56.032 55.803 0.285 0.000 0.901 206 Q CB 0.556 29.472 28.738 0.297 0.000 1.007 206 Q HN 0.551 nan 8.270 nan 0.000 0.495 207 D N 1.812 122.301 120.400 0.148 0.000 2.383 207 D HA -0.082 4.560 4.640 0.003 0.000 0.275 207 D C 1.274 177.634 176.300 0.101 0.000 1.344 207 D CA 0.021 54.085 54.000 0.106 0.000 0.984 207 D CB 0.476 41.319 40.800 0.070 0.000 1.104 207 D HN 0.095 nan 8.370 nan 0.000 0.524 208 R N 2.257 122.813 120.500 0.094 0.000 2.168 208 R HA -0.239 4.103 4.340 0.003 0.000 0.242 208 R C 1.434 177.775 176.300 0.068 0.000 1.123 208 R CA 1.927 58.076 56.100 0.080 0.000 0.928 208 R CB -0.703 29.639 30.300 0.069 0.000 0.873 208 R HN 0.376 nan 8.270 nan 0.000 0.434 209 S N 0.758 116.492 115.700 0.057 0.000 2.710 209 S HA 0.041 4.513 4.470 0.003 0.000 0.224 209 S C 0.872 175.501 174.600 0.049 0.000 0.948 209 S CA 0.264 58.492 58.200 0.048 0.000 0.949 209 S CB -0.247 62.976 63.200 0.039 0.000 0.778 209 S HN 0.601 nan 8.310 nan 0.000 0.498 210 S N 1.293 117.027 115.700 0.058 0.000 2.229 210 S HA 0.314 4.785 4.470 0.003 0.000 0.221 210 S C 0.667 175.305 174.600 0.064 0.000 1.316 210 S CA 0.164 58.398 58.200 0.057 0.000 1.002 210 S CB -0.170 63.066 63.200 0.058 0.000 0.854 210 S HN 0.545 nan 8.310 nan 0.000 0.451 211 S N -0.570 115.174 115.700 0.074 0.000 2.747 211 S HA 0.778 5.249 4.470 0.003 0.000 0.300 211 S C 1.109 175.771 174.600 0.104 0.000 1.121 211 S CA -0.389 57.861 58.200 0.082 0.000 0.995 211 S CB 0.951 64.198 63.200 0.079 0.000 1.113 211 S HN 1.182 nan 8.310 nan 0.000 0.547 212 A N 1.494 124.377 122.820 0.105 0.000 1.828 212 A HA -0.108 4.214 4.320 0.003 0.000 0.215 212 A C 1.893 179.580 177.584 0.171 0.000 1.203 212 A CA 1.949 54.058 52.037 0.121 0.000 0.614 212 A CB -1.582 17.486 19.000 0.113 0.000 0.844 212 A HN 1.009 nan 8.150 nan 0.000 0.445 213 D N -0.131 120.407 120.400 0.230 0.000 2.117 213 D HA -0.229 4.413 4.640 0.003 0.000 0.197 213 D C 1.742 178.253 176.300 0.353 0.000 0.987 213 D CA 1.717 55.961 54.000 0.407 0.000 0.829 213 D CB -0.677 40.389 40.800 0.445 0.000 0.961 213 D HN 0.545 nan 8.370 nan 0.000 0.460 214 K N 0.571 121.105 120.400 0.222 0.000 2.097 214 K HA -0.256 4.066 4.320 0.003 0.000 0.214 214 K C 2.372 179.091 176.600 0.197 0.000 1.052 214 K CA 1.760 58.145 56.287 0.163 0.000 0.932 214 K CB -0.023 32.535 32.500 0.098 0.000 0.716 214 K HN 0.092 nan 8.250 nan 0.000 0.455 215 R N 0.045 120.679 120.500 0.223 0.000 2.090 215 R HA -0.066 4.276 4.340 0.003 0.000 0.228 215 R C 2.179 178.698 176.300 0.364 0.000 1.110 215 R CA 1.486 57.781 56.100 0.325 0.000 0.973 215 R CB -0.036 30.386 30.300 0.204 0.000 0.869 215 R HN 0.238 nan 8.270 nan 0.000 0.440 216 K N -0.996 119.467 120.400 0.105 0.000 2.305 216 K HA -0.054 4.268 4.320 0.003 0.000 0.199 216 K C 0.706 177.108 176.600 -0.330 0.000 1.047 216 K CA 1.058 57.158 56.287 -0.311 0.000 0.976 216 K CB 0.345 32.453 32.500 -0.654 0.000 0.765 216 K HN 0.277 nan 8.250 nan 0.000 0.474 217 Y N -0.900 119.685 120.300 0.474 0.000 2.459 217 Y HA 0.246 4.798 4.550 0.003 0.000 0.271 217 Y C 0.454 176.474 175.900 0.201 0.000 1.063 217 Y CA -0.318 57.997 58.100 0.360 0.000 1.216 217 Y CB 2.225 40.792 38.460 0.178 0.000 1.335 217 Y HN 0.035 nan 8.280 nan 0.000 0.550 218 G N 0.785 109.660 108.800 0.124 0.000 2.351 218 G HA2 -0.001 3.961 3.960 0.003 0.000 0.472 218 G HA3 -0.001 3.961 3.960 0.003 0.000 0.472 218 G C -2.236 172.577 174.900 -0.145 0.000 1.570 218 G CA -1.108 43.822 45.100 -0.283 0.000 0.921 218 G HN -0.118 nan 8.290 nan 0.000 0.674 219 D N 2.330 122.577 120.400 -0.254 0.000 2.359 219 D HA 0.499 5.140 4.640 0.003 0.000 0.230 219 D C -0.999 175.236 176.300 -0.109 0.000 1.118 219 D CA -2.066 51.857 54.000 -0.129 0.000 0.844 219 D CB 2.062 42.789 40.800 -0.122 0.000 1.059 219 D HN 0.020 nan 8.370 nan 0.000 0.493 220 P HA -0.073 nan 4.420 nan 0.000 0.215 220 P C 0.421 177.645 177.300 -0.126 0.000 1.153 220 P CA 0.946 64.038 63.100 -0.013 0.000 0.853 220 P CB 0.416 32.195 31.700 0.132 0.000 0.788 221 D N -1.193 119.139 120.400 -0.114 0.000 2.339 221 D HA 0.134 4.775 4.640 0.003 0.000 0.217 221 D C 0.851 177.010 176.300 -0.235 0.000 1.050 221 D CA 0.154 54.045 54.000 -0.181 0.000 0.856 221 D CB -0.120 40.609 40.800 -0.119 0.000 0.922 221 D HN 0.101 nan 8.370 nan 0.000 0.518 222 A N 0.024 122.708 122.820 -0.228 0.000 2.407 222 A HA 0.250 4.572 4.320 0.003 0.000 0.248 222 A C 0.208 177.650 177.584 -0.237 0.000 1.082 222 A CA -0.329 51.482 52.037 -0.376 0.000 0.785 222 A CB -0.287 18.508 19.000 -0.343 0.000 1.020 222 A HN 0.218 nan 8.150 nan 0.000 0.489 223 F N -0.738 119.206 119.950 -0.010 0.000 3.099 223 F HA -0.255 4.273 4.527 0.003 0.000 0.276 223 F C 1.278 177.151 175.800 0.121 0.000 0.914 223 F CA 1.131 59.174 58.000 0.070 0.000 0.948 223 F CB -1.433 37.654 39.000 0.146 0.000 0.983 223 F HN 0.617 nan 8.300 nan 0.000 0.638 224 R N 1.372 121.861 120.500 -0.018 0.000 2.694 224 R HA 0.183 4.525 4.340 0.003 0.000 0.268 224 R C -1.974 174.288 176.300 -0.064 0.000 1.061 224 R CA -1.190 54.801 56.100 -0.182 0.000 1.133 224 R CB -0.113 29.840 30.300 -0.579 0.000 1.020 224 R HN -0.044 nan 8.270 nan 0.000 0.475 225 P HA 0.120 nan 4.420 nan 0.000 0.279 225 P C -1.061 176.191 177.300 -0.081 0.000 1.239 225 P CA -0.355 62.734 63.100 -0.019 0.000 0.789 225 P CB 0.998 32.737 31.700 0.065 0.000 0.933 226 A N 4.943 127.733 122.820 -0.049 0.000 2.409 226 A HA 0.377 4.698 4.320 0.003 0.000 0.267 226 A C -1.474 176.094 177.584 -0.026 0.000 1.127 226 A CA -1.102 50.904 52.037 -0.052 0.000 0.795 226 A CB -0.536 18.435 19.000 -0.049 0.000 1.061 226 A HN 0.369 nan 8.150 nan 0.000 0.502 227 P HA -0.041 nan 4.420 nan 0.000 0.216 227 P C 1.654 178.950 177.300 -0.007 0.000 1.153 227 P CA 1.606 64.696 63.100 -0.016 0.000 0.844 227 P CB 0.196 31.884 31.700 -0.020 0.000 0.787 228 G N -1.654 107.137 108.800 -0.015 0.000 2.471 228 G HA2 -0.182 3.779 3.960 0.003 0.000 0.219 228 G HA3 -0.182 3.779 3.960 0.003 0.000 0.219 228 G C 1.561 176.453 174.900 -0.014 0.000 1.125 228 G CA 1.354 46.443 45.100 -0.018 0.000 0.775 228 G HN 0.255 nan 8.290 nan 0.000 0.548 229 T N -1.737 112.818 114.554 0.002 0.000 3.038 229 T HA 0.395 4.747 4.350 0.003 0.000 0.244 229 T C 1.868 176.674 174.700 0.176 0.000 1.016 229 T CA 1.418 63.534 62.100 0.027 0.000 1.098 229 T CB -0.072 68.778 68.868 -0.030 0.000 0.954 229 T HN 0.878 nan 8.240 nan 0.000 0.469 230 G N 1.026 109.931 108.800 0.174 0.000 2.313 230 G HA2 -0.145 3.817 3.960 0.003 0.000 0.215 230 G HA3 -0.145 3.817 3.960 0.003 0.000 0.215 230 G C -0.055 174.990 174.900 0.241 0.000 1.023 230 G CA -0.097 45.218 45.100 0.359 0.000 0.626 230 G HN 0.434 nan 8.290 nan 0.000 0.503 231 L N 1.883 123.078 121.223 -0.046 0.000 2.660 231 L HA 0.362 4.704 4.340 0.003 0.000 0.272 231 L C 1.050 177.855 176.870 -0.108 0.000 1.194 231 L CA 0.581 55.246 54.840 -0.293 0.000 0.945 231 L CB 0.372 42.281 42.059 -0.251 0.000 1.212 231 L HN 0.409 nan 8.230 nan 0.000 0.490 232 V N 4.385 124.246 119.914 -0.089 0.000 2.472 232 V HA 0.333 4.455 4.120 0.003 0.000 0.290 232 V C -0.114 175.996 176.094 0.026 0.000 1.037 232 V CA -0.788 61.536 62.300 0.040 0.000 0.908 232 V CB 2.004 33.943 31.823 0.193 0.000 0.985 232 V HN 0.842 nan 8.190 nan 0.000 0.454 233 D N 5.906 126.343 120.400 0.062 0.000 2.347 233 D HA 0.290 4.932 4.640 0.003 0.000 0.235 233 D C 0.796 177.192 176.300 0.161 0.000 1.149 233 D CA -0.355 53.676 54.000 0.052 0.000 0.850 233 D CB 1.124 41.922 40.800 -0.003 0.000 1.061 233 D HN 0.518 nan 8.370 nan 0.000 0.487 234 M N 2.142 121.805 119.600 0.104 0.000 2.595 234 M HA -0.017 4.465 4.480 0.003 0.000 0.248 234 M C 1.864 178.236 176.300 0.119 0.000 1.119 234 M CA 0.224 55.589 55.300 0.109 0.000 1.079 234 M CB -0.712 31.857 32.600 -0.051 0.000 1.472 234 M HN 0.365 nan 8.290 nan 0.000 0.501 235 S N 1.293 117.046 115.700 0.089 0.000 2.425 235 S HA -0.240 4.232 4.470 0.003 0.000 0.256 235 S C 1.910 176.573 174.600 0.105 0.000 1.101 235 S CA 1.762 60.004 58.200 0.069 0.000 1.188 235 S CB -0.327 62.895 63.200 0.036 0.000 1.085 235 S HN 0.525 nan 8.310 nan 0.000 0.439 236 R N 0.690 121.299 120.500 0.181 0.000 2.299 236 R HA 0.058 4.400 4.340 0.003 0.000 0.197 236 R C -0.078 176.434 176.300 0.354 0.000 0.971 236 R CA 0.189 56.410 56.100 0.202 0.000 1.030 236 R CB -0.100 30.218 30.300 0.030 0.000 0.932 236 R HN 0.314 nan 8.270 nan 0.000 0.477 237 D N 0.704 121.292 120.400 0.314 0.000 2.359 237 D HA 0.005 4.647 4.640 0.003 0.000 0.250 237 D C 0.014 176.331 176.300 0.028 0.000 1.264 237 D CA 0.059 54.085 54.000 0.044 0.000 0.911 237 D CB 0.595 41.160 40.800 -0.392 0.000 1.056 237 D HN -0.082 nan 8.370 nan 0.000 0.499 238 R N 2.805 123.362 120.500 0.095 0.000 2.515 238 R HA 0.255 4.597 4.340 0.003 0.000 0.294 238 R C 0.130 176.507 176.300 0.128 0.000 1.021 238 R CA -0.453 55.706 56.100 0.098 0.000 1.081 238 R CB -0.224 30.143 30.300 0.112 0.000 1.263 238 R HN 0.380 nan 8.270 nan 0.000 0.557 239 N N 0.786 119.575 118.700 0.148 0.000 2.710 239 N HA -0.230 4.512 4.740 0.003 0.000 0.249 239 N C -0.677 174.976 175.510 0.238 0.000 1.059 239 N CA 1.044 54.257 53.050 0.272 0.000 0.720 239 N CB -0.946 37.756 38.487 0.360 0.000 0.983 239 N HN 0.382 nan 8.380 nan 0.000 0.544 240 I N 1.413 122.118 120.570 0.226 0.000 2.353 240 I HA 0.277 4.449 4.170 0.003 0.000 0.293 240 I C -1.647 174.625 176.117 0.258 0.000 0.992 240 I CA -1.684 59.741 61.300 0.210 0.000 1.268 240 I CB 1.650 39.771 38.000 0.202 0.000 1.387 240 I HN -0.102 nan 8.210 nan 0.000 0.478 241 P HA 0.214 nan 4.420 nan 0.000 0.284 241 P C -0.838 176.376 177.300 -0.144 0.000 1.292 241 P CA -0.895 62.250 63.100 0.075 0.000 0.800 241 P CB 0.742 32.468 31.700 0.042 0.000 1.188 242 R N 0.409 120.502 120.500 -0.678 0.000 2.585 242 R HA 0.141 4.483 4.340 0.003 0.000 0.275 242 R C -0.156 175.859 176.300 -0.476 0.000 1.018 242 R CA 0.225 55.567 56.100 -1.262 0.000 1.072 242 R CB -0.203 28.813 30.300 -2.141 0.000 0.953 242 R HN 0.402 nan 8.270 nan 0.000 0.419 243 S N 6.186 121.685 115.700 -0.336 0.000 2.531 243 S HA 0.171 4.643 4.470 0.003 0.000 0.279 243 S C -2.268 172.274 174.600 -0.096 0.000 1.305 243 S CA -0.961 57.159 58.200 -0.133 0.000 1.058 243 S CB 1.247 64.420 63.200 -0.046 0.000 0.899 243 S HN 0.556 nan 8.310 nan 0.000 0.493 244 P HA 0.056 nan 4.420 nan 0.000 0.262 244 P C 1.039 178.347 177.300 0.013 0.000 1.199 244 P CA -0.005 63.141 63.100 0.076 0.000 0.763 244 P CB 0.254 31.942 31.700 -0.020 0.000 0.790 245 T N -0.487 114.100 114.554 0.055 0.000 2.962 245 T HA -0.040 4.312 4.350 0.003 0.000 0.270 245 T C 0.808 175.532 174.700 0.039 0.000 1.088 245 T CA 1.003 63.119 62.100 0.026 0.000 1.127 245 T CB -0.301 68.613 68.868 0.076 0.000 0.883 245 T HN 0.524 nan 8.240 nan 0.000 0.493 246 S N 0.259 115.958 115.700 -0.003 0.000 2.685 246 S HA 0.644 5.116 4.470 0.003 0.000 0.282 246 S C -3.411 171.165 174.600 -0.040 0.000 1.159 246 S CA -1.648 56.543 58.200 -0.014 0.000 0.833 246 S CB 1.015 64.202 63.200 -0.022 0.000 1.151 246 S HN 0.010 nan 8.310 nan 0.000 0.485 247 P HA 0.382 nan 4.420 nan 0.000 0.265 247 P C 0.968 178.225 177.300 -0.072 0.000 1.222 247 P CA 1.380 64.453 63.100 -0.046 0.000 0.767 247 P CB 0.160 31.841 31.700 -0.031 0.000 0.801 248 G N 2.871 111.615 108.800 -0.094 0.000 2.284 248 G HA2 -0.273 3.689 3.960 0.003 0.000 0.230 248 G HA3 -0.273 3.689 3.960 0.003 0.000 0.230 248 G C 0.371 175.159 174.900 -0.187 0.000 1.021 248 G CA -0.272 44.755 45.100 -0.121 0.000 0.619 248 G HN 0.577 nan 8.290 nan 0.000 0.510 249 E N 1.743 121.807 120.200 -0.227 0.000 1.791 249 E HA 0.460 4.811 4.350 0.003 0.000 0.263 249 E C 0.996 177.254 176.600 -0.570 0.000 1.213 249 E CA 0.236 56.383 56.400 -0.421 0.000 0.991 249 E CB -0.484 28.936 29.700 -0.466 0.000 1.068 249 E HN 0.492 nan 8.360 nan 0.000 0.417 250 G N 3.005 111.506 108.800 -0.499 0.000 2.372 250 G HA2 0.374 4.336 3.960 0.003 0.000 0.283 250 G HA3 0.374 4.336 3.960 0.003 0.000 0.283 250 G C -0.770 173.743 174.900 -0.645 0.000 1.177 250 G CA -0.495 44.341 45.100 -0.439 0.000 0.842 250 G HN 0.318 nan 8.290 nan 0.000 0.503 251 F N 0.664 120.489 119.950 -0.209 0.000 2.483 251 F HA 0.562 5.091 4.527 0.003 0.000 0.329 251 F C 0.829 176.530 175.800 -0.166 0.000 1.064 251 F CA -0.928 56.926 58.000 -0.244 0.000 0.986 251 F CB 1.710 40.485 39.000 -0.375 0.000 1.218 251 F HN 0.484 nan 8.300 nan 0.000 0.484 252 V N -0.005 119.957 119.914 0.081 0.000 3.513 252 V HA 0.407 4.529 4.120 0.003 0.000 0.297 252 V C 0.491 176.689 176.094 0.173 0.000 1.058 252 V CA -0.416 61.939 62.300 0.093 0.000 1.003 252 V CB 1.287 33.181 31.823 0.118 0.000 1.236 252 V HN 0.860 nan 8.190 nan 0.000 0.436 253 N N -0.244 118.521 118.700 0.108 0.000 2.402 253 N HA 0.194 4.936 4.740 0.003 0.000 0.174 253 N C -0.047 175.717 175.510 0.424 0.000 1.027 253 N CA 0.984 54.148 53.050 0.191 0.000 0.891 253 N CB -0.119 38.414 38.487 0.077 0.000 1.016 253 N HN 0.892 nan 8.380 nan 0.000 0.439 254 F N -2.137 118.051 119.950 0.397 0.000 2.770 254 F HA 0.659 5.188 4.527 0.003 0.000 0.313 254 F C -1.982 173.808 175.800 -0.016 0.000 1.154 254 F CA -1.900 56.105 58.000 0.009 0.000 0.923 254 F CB 0.697 39.682 39.000 -0.024 0.000 1.301 254 F HN -0.106 nan 8.300 nan 0.000 0.449 255 D N -0.202 120.210 120.400 0.019 0.000 2.581 255 D HA 0.603 5.245 4.640 0.003 0.000 0.232 255 D C -2.230 174.229 176.300 0.265 0.000 1.143 255 D CA -0.422 53.793 54.000 0.358 0.000 0.881 255 D CB 2.102 43.131 40.800 0.381 0.000 1.500 255 D HN 0.553 nan 8.370 nan 0.000 0.458 256 Y N -0.048 120.477 120.300 0.374 0.000 2.442 256 Y HA 0.624 5.176 4.550 0.003 0.000 0.344 256 Y C 0.560 176.437 175.900 -0.038 0.000 0.976 256 Y CA -0.874 57.315 58.100 0.149 0.000 1.040 256 Y CB 2.941 41.410 38.460 0.015 0.000 1.228 256 Y HN 0.501 nan 8.280 nan 0.000 0.451 257 G N 2.928 111.536 108.800 -0.319 0.000 2.605 257 G HA2 0.202 4.164 3.960 0.003 0.000 0.304 257 G HA3 0.202 4.164 3.960 0.003 0.000 0.304 257 G C -1.635 173.282 174.900 0.028 0.000 1.333 257 G CA -0.528 44.183 45.100 -0.648 0.000 0.973 257 G HN 0.636 nan 8.290 nan 0.000 0.507 258 W N 5.641 126.913 121.300 -0.046 0.000 2.356 258 W HA 0.278 4.940 4.660 0.003 0.000 0.311 258 W C -0.322 176.032 176.519 -0.275 0.000 1.328 258 W CA -0.977 56.338 57.345 -0.050 0.000 1.251 258 W CB 0.860 30.305 29.460 -0.024 0.000 1.280 258 W HN 0.503 nan 8.180 nan 0.000 0.524 259 F N 5.258 124.510 119.950 -1.164 0.000 2.383 259 F HA 0.247 4.775 4.527 0.003 0.000 0.287 259 F C 1.568 176.762 175.800 -1.009 0.000 1.069 259 F CA 1.915 59.086 58.000 -1.381 0.000 1.402 259 F CB 0.004 37.873 39.000 -1.885 0.000 1.116 259 F HN 0.563 nan 8.300 nan 0.000 0.549 260 G N 1.121 108.949 108.800 -1.619 0.000 2.779 260 G HA2 -0.067 3.895 3.960 0.003 0.000 0.284 260 G HA3 -0.067 3.895 3.960 0.003 0.000 0.284 260 G C 0.340 174.809 174.900 -0.717 0.000 1.326 260 G CA 0.209 44.556 45.100 -1.256 0.000 0.983 260 G HN 1.441 nan 8.290 nan 0.000 0.555 261 A N -0.339 122.045 122.820 -0.726 0.000 3.426 261 A HA 0.612 4.934 4.320 0.003 0.000 0.222 261 A C -0.057 177.311 177.584 -0.359 0.000 1.090 261 A CA 0.694 52.507 52.037 -0.373 0.000 1.026 261 A CB -0.030 18.896 19.000 -0.124 0.000 1.342 261 A HN 0.792 nan 8.150 nan 0.000 0.695 262 Q N -0.412 118.940 119.800 -0.746 0.000 2.306 262 Q HA 0.423 4.765 4.340 0.003 0.000 0.241 262 Q C 0.775 176.761 176.000 -0.023 0.000 0.948 262 Q CA -0.151 55.435 55.803 -0.361 0.000 0.886 262 Q CB 1.038 29.535 28.738 -0.401 0.000 1.227 262 Q HN 0.262 nan 8.270 nan 0.000 0.457 263 T N 0.373 114.921 114.554 -0.010 0.000 3.081 263 T HA -0.058 4.293 4.350 0.003 0.000 0.255 263 T C 0.084 174.817 174.700 0.055 0.000 1.113 263 T CA 0.274 62.391 62.100 0.029 0.000 1.082 263 T CB 0.010 68.881 68.868 0.005 0.000 0.939 263 T HN 0.510 nan 8.240 nan 0.000 0.506 264 E N 1.070 121.321 120.200 0.086 0.000 2.415 264 E HA 0.315 4.667 4.350 0.003 0.000 0.263 264 E C 1.024 177.668 176.600 0.072 0.000 0.995 264 E CA 0.229 56.680 56.400 0.085 0.000 0.915 264 E CB 0.722 30.491 29.700 0.116 0.000 0.951 264 E HN 0.162 nan 8.360 nan 0.000 0.449 265 A N 4.794 127.637 122.820 0.039 0.000 1.898 265 A HA -0.118 4.204 4.320 0.003 0.000 0.216 265 A C 1.020 178.607 177.584 0.005 0.000 1.181 265 A CA 1.190 53.232 52.037 0.009 0.000 0.620 265 A CB -0.347 18.654 19.000 0.000 0.000 0.819 265 A HN 0.752 nan 8.150 nan 0.000 0.442 266 D N -0.073 120.349 120.400 0.036 0.000 2.371 266 D HA 0.383 5.025 4.640 0.003 0.000 0.256 266 D C 1.249 177.595 176.300 0.077 0.000 1.193 266 D CA 0.518 54.547 54.000 0.049 0.000 0.881 266 D CB 1.369 42.209 40.800 0.068 0.000 1.143 266 D HN 0.184 nan 8.370 nan 0.000 0.473 267 A N 4.252 127.092 122.820 0.034 0.000 1.972 267 A HA -0.168 4.154 4.320 0.003 0.000 0.219 267 A C 1.644 179.295 177.584 0.111 0.000 1.169 267 A CA 1.147 53.182 52.037 -0.002 0.000 0.635 267 A CB 0.057 18.916 19.000 -0.235 0.000 0.810 267 A HN 0.634 nan 8.150 nan 0.000 0.446 268 D N -0.826 119.679 120.400 0.176 0.000 2.355 268 D HA 0.006 4.648 4.640 0.003 0.000 0.218 268 D C 1.243 177.697 176.300 0.256 0.000 1.004 268 D CA 0.599 54.764 54.000 0.275 0.000 0.880 268 D CB 0.079 41.018 40.800 0.232 0.000 0.911 268 D HN 0.495 nan 8.370 nan 0.000 0.528 269 K N -0.079 120.447 120.400 0.210 0.000 2.393 269 K HA 0.067 4.389 4.320 0.003 0.000 0.193 269 K C 0.660 177.400 176.600 0.234 0.000 1.026 269 K CA 0.122 56.527 56.287 0.197 0.000 1.064 269 K CB 0.585 33.169 32.500 0.140 0.000 0.833 269 K HN -0.162 nan 8.250 nan 0.000 0.521 270 T N 1.731 116.467 114.554 0.303 0.000 2.834 270 T HA 0.109 4.461 4.350 0.003 0.000 0.298 270 T C -0.606 174.376 174.700 0.470 0.000 0.966 270 T CA -0.212 62.115 62.100 0.379 0.000 1.141 270 T CB 0.927 70.072 68.868 0.461 0.000 0.905 270 T HN -0.036 nan 8.240 nan 0.000 0.535 271 V N 5.399 125.479 119.914 0.276 0.000 2.472 271 V HA 0.735 4.857 4.120 0.003 0.000 0.290 271 V C -1.643 174.526 176.094 0.126 0.000 1.037 271 V CA -0.900 61.579 62.300 0.298 0.000 0.908 271 V CB 1.026 33.008 31.823 0.264 0.000 0.985 271 V HN 0.912 nan 8.190 nan 0.000 0.454 272 W N 3.595 125.018 121.300 0.205 0.000 2.554 272 W HA 0.607 5.268 4.660 0.003 0.000 0.324 272 W C 0.107 176.705 176.519 0.131 0.000 1.018 272 W CA -0.481 56.892 57.345 0.047 0.000 1.243 272 W CB 1.980 31.309 29.460 -0.219 0.000 1.345 272 W HN 0.710 nan 8.180 nan 0.000 0.441 273 T N 2.815 117.559 114.554 0.317 0.000 2.758 273 T HA 0.343 4.695 4.350 0.003 0.000 0.285 273 T C 0.506 175.440 174.700 0.391 0.000 0.981 273 T CA -0.143 62.192 62.100 0.393 0.000 0.965 273 T CB 0.527 69.589 68.868 0.323 0.000 0.927 273 T HN 0.667 nan 8.240 nan 0.000 0.448 274 H N 3.337 122.564 119.070 0.262 0.000 2.317 274 H HA 0.633 5.190 4.556 0.003 0.000 0.291 274 H C 1.122 176.575 175.328 0.208 0.000 0.999 274 H CA -0.726 55.482 56.048 0.267 0.000 1.336 274 H CB 0.141 30.133 29.762 0.383 0.000 1.485 274 H HN 0.960 nan 8.280 nan 0.000 0.597 275 G N 1.406 110.376 108.800 0.284 0.000 2.712 275 G HA2 -0.220 3.741 3.960 0.003 0.000 0.686 275 G HA3 -0.220 3.741 3.960 0.003 0.000 0.686 275 G C -0.205 174.827 174.900 0.220 0.000 1.181 275 G CA -0.024 45.200 45.100 0.208 0.000 0.762 275 G HN 0.657 nan 8.290 nan 0.000 0.641 276 N N 0.087 118.874 118.700 0.146 0.000 2.460 276 N HA 0.235 4.977 4.740 0.003 0.000 0.193 276 N C 0.627 176.227 175.510 0.151 0.000 1.080 276 N CA 1.765 54.890 53.050 0.126 0.000 0.869 276 N CB 0.326 38.931 38.487 0.197 0.000 1.201 276 N HN 1.567 nan 8.380 nan 0.000 0.457 277 H N -2.902 116.335 119.070 0.278 0.000 2.904 277 H HA 0.302 4.860 4.556 0.003 0.000 0.290 277 H C -0.770 174.757 175.328 0.331 0.000 1.437 277 H CA -1.449 54.778 56.048 0.298 0.000 1.147 277 H CB -0.200 29.711 29.762 0.248 0.000 1.824 277 H HN 0.029 nan 8.280 nan 0.000 0.505 278 Y N -0.792 119.717 120.300 0.349 0.000 2.321 278 Y HA 0.156 4.708 4.550 0.003 0.000 0.353 278 Y C 0.439 176.516 175.900 0.296 0.000 1.276 278 Y CA -0.456 57.795 58.100 0.252 0.000 1.545 278 Y CB 0.415 38.986 38.460 0.184 0.000 1.377 278 Y HN 0.832 nan 8.280 nan 0.000 0.650 279 H N 1.588 120.694 119.070 0.060 0.000 2.911 279 H HA 0.513 5.071 4.556 0.003 0.000 0.273 279 H C -1.137 174.063 175.328 -0.214 0.000 1.157 279 H CA -0.260 55.742 56.048 -0.078 0.000 1.402 279 H CB 0.227 29.950 29.762 -0.065 0.000 1.463 279 H HN 0.812 nan 8.280 nan 0.000 0.475 280 A N 7.541 130.101 122.820 -0.434 0.000 3.030 280 A HA 0.249 4.571 4.320 0.003 0.000 0.335 280 A C -2.156 175.203 177.584 -0.375 0.000 1.089 280 A CA -1.248 50.494 52.037 -0.491 0.000 0.807 280 A CB 0.594 19.182 19.000 -0.687 0.000 1.099 280 A HN 0.593 nan 8.150 nan 0.000 0.474 281 P HA -0.066 nan 4.420 nan 0.000 0.229 281 P C 0.425 177.619 177.300 -0.176 0.000 1.160 281 P CA 1.085 64.002 63.100 -0.305 0.000 0.777 281 P CB 0.101 31.575 31.700 -0.377 0.000 0.814 282 N N -0.905 117.692 118.700 -0.173 0.000 2.203 282 N HA 0.314 5.055 4.740 0.003 0.000 0.207 282 N C 0.293 175.744 175.510 -0.098 0.000 1.130 282 N CA 0.374 53.355 53.050 -0.114 0.000 0.861 282 N CB 0.406 38.836 38.487 -0.096 0.000 1.005 282 N HN 0.053 nan 8.380 nan 0.000 0.507 283 G N 0.202 108.930 108.800 -0.119 0.000 2.798 283 G HA2 -0.196 3.765 3.960 0.003 0.000 0.167 283 G HA3 -0.196 3.765 3.960 0.003 0.000 0.167 283 G C 0.407 175.239 174.900 -0.113 0.000 1.082 283 G CA 0.025 45.045 45.100 -0.133 0.000 0.905 283 G HN 0.146 nan 8.290 nan 0.000 0.514 284 S N -0.446 115.179 115.700 -0.125 0.000 2.329 284 S HA -0.001 4.471 4.470 0.003 0.000 0.215 284 S C 2.482 176.988 174.600 -0.157 0.000 1.031 284 S CA 2.062 60.192 58.200 -0.117 0.000 0.985 284 S CB -0.094 63.049 63.200 -0.095 0.000 0.917 284 S HN 1.261 nan 8.310 nan 0.000 0.441 285 L N 0.070 121.148 121.223 -0.242 0.000 2.509 285 L HA 0.493 4.835 4.340 0.003 0.000 0.222 285 L C 1.162 177.855 176.870 -0.294 0.000 1.123 285 L CA 0.573 55.180 54.840 -0.388 0.000 0.856 285 L CB -1.631 40.032 42.059 -0.660 0.000 0.985 285 L HN 0.412 nan 8.230 nan 0.000 0.456 286 G N -0.301 108.376 108.800 -0.205 0.000 2.693 286 G HA2 0.074 4.036 3.960 0.003 0.000 0.226 286 G HA3 0.074 4.036 3.960 0.003 0.000 0.226 286 G C -0.084 174.863 174.900 0.078 0.000 1.354 286 G CA -0.227 44.835 45.100 -0.064 0.000 0.873 286 G HN 0.872 nan 8.290 nan 0.000 0.562 287 A N -0.050 122.857 122.820 0.145 0.000 2.440 287 A HA 0.588 4.910 4.320 0.003 0.000 0.251 287 A C 0.987 178.790 177.584 0.366 0.000 1.089 287 A CA 0.819 52.984 52.037 0.212 0.000 0.779 287 A CB 0.389 19.503 19.000 0.190 0.000 1.022 287 A HN 1.769 nan 8.150 nan 0.000 0.492 288 M N 3.776 123.583 119.600 0.346 0.000 2.290 288 M HA 0.001 4.482 4.480 0.003 0.000 0.356 288 M C -0.509 175.726 176.300 -0.108 0.000 1.448 288 M CA 0.938 56.240 55.300 0.004 0.000 0.993 288 M CB -0.115 32.469 32.600 -0.027 0.000 1.934 288 M HN 0.736 nan 8.290 nan 0.000 0.461 289 H N 3.845 122.792 119.070 -0.206 0.000 2.458 289 H HA 0.391 4.949 4.556 0.003 0.000 0.330 289 H C -0.787 174.393 175.328 -0.247 0.000 1.111 289 H CA -0.634 55.275 56.048 -0.231 0.000 1.245 289 H CB 1.901 31.515 29.762 -0.247 0.000 1.456 289 H HN 0.634 nan 8.280 nan 0.000 0.488 290 V N 5.196 124.921 119.914 -0.315 0.000 2.383 290 V HA 0.273 4.395 4.120 0.003 0.000 0.275 290 V C -1.155 174.808 176.094 -0.218 0.000 1.036 290 V CA -0.431 61.708 62.300 -0.269 0.000 0.889 290 V CB 0.098 31.587 31.823 -0.557 0.000 0.985 290 V HN 0.462 nan 8.190 nan 0.000 0.459 291 Y N 3.606 123.893 120.300 -0.021 0.000 2.320 291 Y HA 0.549 5.101 4.550 0.003 0.000 0.324 291 Y C 0.781 176.866 175.900 0.308 0.000 1.190 291 Y CA -0.676 57.501 58.100 0.128 0.000 1.215 291 Y CB 1.421 39.895 38.460 0.024 0.000 1.221 291 Y HN 0.659 nan 8.280 nan 0.000 0.486 292 E N 1.390 121.905 120.200 0.526 0.000 2.546 292 E HA 0.315 4.667 4.350 0.003 0.000 0.227 292 E C -1.079 175.824 176.600 0.506 0.000 1.009 292 E CA -0.392 56.310 56.400 0.503 0.000 0.813 292 E CB 0.645 30.620 29.700 0.458 0.000 1.269 292 E HN 0.410 nan 8.360 nan 0.000 0.432 293 S N 2.082 118.128 115.700 0.577 0.000 2.442 293 S HA 0.232 4.704 4.470 0.003 0.000 0.297 293 S C 0.210 175.115 174.600 0.509 0.000 1.131 293 S CA -0.814 57.708 58.200 0.536 0.000 1.092 293 S CB 1.096 64.655 63.200 0.598 0.000 0.998 293 S HN 0.297 nan 8.310 nan 0.000 0.478 294 K N 1.020 121.676 120.400 0.426 0.000 2.402 294 K HA -0.006 4.316 4.320 0.003 0.000 0.265 294 K C 0.898 177.801 176.600 0.505 0.000 0.978 294 K CA 0.089 56.646 56.287 0.451 0.000 0.913 294 K CB 0.144 32.852 32.500 0.346 0.000 0.954 294 K HN 0.602 nan 8.250 nan 0.000 0.511 295 F N 2.577 122.763 119.950 0.393 0.000 2.091 295 F HA -0.325 4.203 4.527 0.003 0.000 0.299 295 F C 1.987 177.847 175.800 0.099 0.000 1.103 295 F CA 1.526 59.644 58.000 0.196 0.000 1.228 295 F CB 0.092 39.225 39.000 0.222 0.000 0.984 295 F HN 0.488 nan 8.300 nan 0.000 0.477 296 R N 0.279 120.906 120.500 0.213 0.000 2.259 296 R HA -0.332 4.009 4.340 0.003 0.000 0.247 296 R C 1.525 177.813 176.300 -0.019 0.000 1.114 296 R CA 2.534 58.686 56.100 0.086 0.000 0.926 296 R CB -1.927 28.463 30.300 0.150 0.000 0.937 296 R HN 0.421 nan 8.270 nan 0.000 0.434 297 N N -0.418 118.321 118.700 0.064 0.000 2.415 297 N HA -0.083 4.658 4.740 0.003 0.000 0.176 297 N C 1.364 176.863 175.510 -0.018 0.000 1.042 297 N CA 0.707 53.790 53.050 0.055 0.000 0.902 297 N CB -0.342 38.256 38.487 0.186 0.000 0.986 297 N HN 0.402 nan 8.380 nan 0.000 0.447 298 W N 2.080 123.268 121.300 -0.186 0.000 2.388 298 W HA -0.067 4.594 4.660 0.003 0.000 0.294 298 W C 1.090 177.378 176.519 -0.384 0.000 1.212 298 W CA 1.676 58.804 57.345 -0.362 0.000 1.271 298 W CB -0.137 28.976 29.460 -0.579 0.000 1.126 298 W HN 0.182 nan 8.180 nan 0.000 0.535 299 S N -0.683 114.510 115.700 -0.846 0.000 2.502 299 S HA -0.048 4.424 4.470 0.003 0.000 0.215 299 S C 1.383 175.633 174.600 -0.583 0.000 1.009 299 S CA 0.638 58.309 58.200 -0.881 0.000 0.908 299 S CB 0.066 62.677 63.200 -0.982 0.000 0.801 299 S HN 0.173 nan 8.310 nan 0.000 0.505 300 E N 2.304 122.244 120.200 -0.434 0.000 2.049 300 E HA 0.186 4.538 4.350 0.003 0.000 0.198 300 E C 1.297 177.658 176.600 -0.399 0.000 1.007 300 E CA 1.539 57.749 56.400 -0.316 0.000 0.809 300 E CB -0.921 28.669 29.700 -0.182 0.000 0.749 300 E HN 0.745 nan 8.360 nan 0.000 0.450 301 G N -1.832 106.637 108.800 -0.551 0.000 2.598 301 G HA2 -0.284 3.678 3.960 0.003 0.000 0.244 301 G HA3 -0.284 3.678 3.960 0.003 0.000 0.244 301 G C -0.512 174.126 174.900 -0.437 0.000 1.302 301 G CA 0.035 44.700 45.100 -0.725 0.000 0.903 301 G HN 0.306 nan 8.290 nan 0.000 0.575 302 Y N -1.199 119.019 120.300 -0.138 0.000 2.644 302 Y HA 0.521 5.073 4.550 0.003 0.000 0.338 302 Y C 1.579 177.310 175.900 -0.281 0.000 1.119 302 Y CA -0.587 57.399 58.100 -0.190 0.000 1.060 302 Y CB 1.766 40.095 38.460 -0.219 0.000 1.294 302 Y HN 0.508 nan 8.280 nan 0.000 0.472 303 S N -0.184 115.491 115.700 -0.041 0.000 2.399 303 S HA -0.182 4.289 4.470 0.003 0.000 0.231 303 S C 0.708 175.084 174.600 -0.373 0.000 1.022 303 S CA 1.903 60.046 58.200 -0.094 0.000 0.983 303 S CB -0.359 62.919 63.200 0.131 0.000 0.803 303 S HN 0.722 nan 8.310 nan 0.000 0.480 304 D N 0.563 120.654 120.400 -0.515 0.000 2.263 304 D HA 0.020 4.662 4.640 0.003 0.000 0.208 304 D C -0.025 175.845 176.300 -0.716 0.000 0.971 304 D CA 0.821 54.329 54.000 -0.821 0.000 0.867 304 D CB -0.123 40.035 40.800 -1.071 0.000 0.929 304 D HN 0.458 nan 8.370 nan 0.000 0.492 305 F N 0.094 120.013 119.950 -0.052 0.000 2.540 305 F HA 0.297 4.826 4.527 0.003 0.000 0.317 305 F C 0.621 176.371 175.800 -0.083 0.000 1.104 305 F CA -1.052 56.937 58.000 -0.017 0.000 0.913 305 F CB 1.722 40.633 39.000 -0.149 0.000 1.170 305 F HN -0.249 nan 8.300 nan 0.000 0.450 306 D N 0.442 120.901 120.400 0.099 0.000 2.514 306 D HA 0.139 4.781 4.640 0.003 0.000 0.225 306 D C 0.230 176.220 176.300 -0.517 0.000 1.159 306 D CA -0.006 53.898 54.000 -0.159 0.000 0.823 306 D CB 0.348 41.086 40.800 -0.103 0.000 1.097 306 D HN 0.409 nan 8.370 nan 0.000 0.519 307 R N -0.423 119.617 120.500 -0.766 0.000 2.778 307 R HA 0.736 5.078 4.340 0.003 0.000 0.277 307 R C -0.311 175.412 176.300 -0.962 0.000 0.977 307 R CA -0.441 54.942 56.100 -1.196 0.000 0.950 307 R CB 2.261 31.635 30.300 -1.543 0.000 1.165 307 R HN 0.070 nan 8.270 nan 0.000 0.474 308 G N 0.393 108.747 108.800 -0.744 0.000 2.707 308 G HA2 0.653 4.615 3.960 0.003 0.000 0.299 308 G HA3 0.653 4.615 3.960 0.003 0.000 0.299 308 G C -1.593 173.305 174.900 -0.003 0.000 1.442 308 G CA -0.402 44.568 45.100 -0.216 0.000 1.009 308 G HN 0.645 nan 8.290 nan 0.000 0.515 309 A N 1.627 124.474 122.820 0.046 0.000 2.355 309 A HA 0.815 5.137 4.320 0.003 0.000 0.324 309 A C -1.610 175.821 177.584 -0.256 0.000 1.117 309 A CA -0.702 51.379 52.037 0.073 0.000 0.785 309 A CB 1.178 20.262 19.000 0.140 0.000 1.254 309 A HN 0.648 nan 8.150 nan 0.000 0.453 310 Y N 1.091 121.497 120.300 0.177 0.000 2.342 310 Y HA 0.467 5.018 4.550 0.003 0.000 0.338 310 Y C 0.454 176.399 175.900 0.075 0.000 0.965 310 Y CA -0.656 57.542 58.100 0.163 0.000 1.159 310 Y CB 1.646 40.298 38.460 0.319 0.000 1.157 310 Y HN 0.574 nan 8.280 nan 0.000 0.486 311 V N 5.054 124.861 119.914 -0.179 0.000 2.713 311 V HA 0.700 4.822 4.120 0.003 0.000 0.307 311 V C -0.584 175.346 176.094 -0.272 0.000 1.052 311 V CA -0.772 61.346 62.300 -0.305 0.000 0.967 311 V CB 1.358 32.880 31.823 -0.502 0.000 1.019 311 V HN 0.655 nan 8.190 nan 0.000 0.459 312 I N 4.970 125.466 120.570 -0.124 0.000 2.530 312 I HA 0.728 4.900 4.170 0.003 0.000 0.297 312 I C 0.111 176.117 176.117 -0.186 0.000 1.011 312 I CA -0.176 61.032 61.300 -0.154 0.000 1.107 312 I CB 2.079 40.049 38.000 -0.049 0.000 1.285 312 I HN 0.892 nan 8.210 nan 0.000 0.436 313 T N 3.833 118.205 114.554 -0.304 0.000 2.648 313 T HA 0.631 4.983 4.350 0.003 0.000 0.304 313 T C -1.894 172.517 174.700 -0.481 0.000 1.312 313 T CA -0.404 61.564 62.100 -0.220 0.000 1.023 313 T CB 0.971 69.899 68.868 0.099 0.000 1.612 313 T HN 0.245 nan 8.240 nan 0.000 0.487 314 F N 1.282 121.253 119.950 0.036 0.000 2.577 314 F HA 0.787 5.316 4.527 0.003 0.000 0.318 314 F C 0.102 175.888 175.800 -0.024 0.000 1.065 314 F CA -0.914 57.072 58.000 -0.023 0.000 0.929 314 F CB 1.905 40.835 39.000 -0.117 0.000 1.237 314 F HN 0.633 nan 8.300 nan 0.000 0.468 315 I N -0.490 120.116 120.570 0.060 0.000 2.969 315 I HA 0.719 4.891 4.170 0.003 0.000 0.307 315 I C -3.096 172.819 176.117 -0.337 0.000 1.149 315 I CA -2.969 58.190 61.300 -0.234 0.000 1.008 315 I CB 2.533 40.447 38.000 -0.144 0.000 1.232 315 I HN 0.202 nan 8.210 nan 0.000 0.435 316 P HA 0.106 nan 4.420 nan 0.000 0.269 316 P C -0.396 176.727 177.300 -0.295 0.000 1.209 316 P CA -0.155 62.631 63.100 -0.522 0.000 0.776 316 P CB 0.591 31.846 31.700 -0.742 0.000 0.876 317 K N 1.524 121.858 120.400 -0.110 0.000 2.525 317 K HA -0.039 4.283 4.320 0.003 0.000 0.192 317 K C 1.353 177.989 176.600 0.059 0.000 1.029 317 K CA 0.765 57.050 56.287 -0.004 0.000 1.029 317 K CB -0.161 32.344 32.500 0.009 0.000 0.814 317 K HN 0.451 nan 8.250 nan 0.000 0.503 318 S N -0.846 114.898 115.700 0.072 0.000 2.458 318 S HA 0.009 4.481 4.470 0.003 0.000 0.223 318 S C 0.389 175.169 174.600 0.300 0.000 1.019 318 S CA -0.623 57.681 58.200 0.174 0.000 0.937 318 S CB -0.281 63.025 63.200 0.176 0.000 0.788 318 S HN 0.182 nan 8.310 nan 0.000 0.511 319 W N 2.820 124.155 121.300 0.057 0.000 2.186 319 W HA 0.280 4.942 4.660 0.003 0.000 0.355 319 W C 1.413 177.957 176.519 0.042 0.000 1.293 319 W CA -0.590 56.787 57.345 0.052 0.000 1.316 319 W CB -0.344 29.160 29.460 0.073 0.000 1.212 319 W HN 0.331 nan 8.180 nan 0.000 0.610 320 N N -0.373 118.471 118.700 0.239 0.000 2.305 320 N HA -0.078 4.664 4.740 0.003 0.000 0.248 320 N C 0.991 176.557 175.510 0.093 0.000 1.290 320 N CA 0.461 53.599 53.050 0.146 0.000 0.873 320 N CB 0.261 38.818 38.487 0.116 0.000 1.261 320 N HN 0.435 nan 8.380 nan 0.000 0.504 321 T N -2.354 112.260 114.554 0.101 0.000 3.163 321 T HA 0.178 4.530 4.350 0.003 0.000 0.260 321 T C 0.679 175.510 174.700 0.219 0.000 1.156 321 T CA 0.224 62.338 62.100 0.024 0.000 1.072 321 T CB 0.079 68.951 68.868 0.007 0.000 0.937 321 T HN 0.168 nan 8.240 nan 0.000 0.528 322 A N 2.088 125.041 122.820 0.221 0.000 3.453 322 A HA 0.564 4.886 4.320 0.003 0.000 0.262 322 A C -2.819 174.784 177.584 0.031 0.000 1.026 322 A CA -1.309 50.831 52.037 0.171 0.000 0.938 322 A CB 0.872 20.001 19.000 0.216 0.000 1.246 322 A HN 0.344 nan 8.150 nan 0.000 0.546 323 P HA 0.258 nan 4.420 nan 0.000 0.276 323 P C -0.538 176.739 177.300 -0.039 0.000 1.261 323 P CA 0.015 63.130 63.100 0.024 0.000 0.800 323 P CB 1.167 32.927 31.700 0.101 0.000 1.066 324 D N -0.869 119.516 120.400 -0.025 0.000 2.348 324 D HA 0.030 4.672 4.640 0.003 0.000 0.211 324 D C 0.444 176.725 176.300 -0.032 0.000 0.998 324 D CA 1.304 55.279 54.000 -0.042 0.000 0.873 324 D CB 0.140 40.926 40.800 -0.023 0.000 0.925 324 D HN 0.201 nan 8.370 nan 0.000 0.524 325 K N 0.927 121.320 120.400 -0.011 0.000 2.345 325 K HA 0.383 4.705 4.320 0.003 0.000 0.255 325 K C -1.230 175.399 176.600 0.048 0.000 0.934 325 K CA -0.987 55.303 56.287 0.006 0.000 0.801 325 K CB 2.209 34.717 32.500 0.013 0.000 1.137 325 K HN -0.157 nan 8.250 nan 0.000 0.424 326 V N 2.654 122.593 119.914 0.041 0.000 2.555 326 V HA 0.770 4.892 4.120 0.003 0.000 0.302 326 V C -1.307 174.867 176.094 0.133 0.000 1.038 326 V CA -0.555 61.819 62.300 0.124 0.000 0.887 326 V CB 1.299 33.193 31.823 0.118 0.000 0.991 326 V HN 0.821 nan 8.190 nan 0.000 0.434 327 K N 4.017 124.519 120.400 0.170 0.000 2.316 327 K HA 0.690 5.012 4.320 0.003 0.000 0.251 327 K C -0.777 175.936 176.600 0.189 0.000 0.934 327 K CA -0.868 55.503 56.287 0.141 0.000 0.802 327 K CB 2.288 34.823 32.500 0.059 0.000 1.171 327 K HN 0.788 nan 8.250 nan 0.000 0.426 328 Q N 1.277 121.180 119.800 0.171 0.000 2.312 328 Q HA 0.498 4.840 4.340 0.003 0.000 0.236 328 Q C 0.433 176.454 176.000 0.035 0.000 0.965 328 Q CA -0.102 55.815 55.803 0.191 0.000 0.894 328 Q CB 1.072 29.947 28.738 0.228 0.000 1.225 328 Q HN 0.986 nan 8.270 nan 0.000 0.478 329 G N 0.389 109.101 108.800 -0.147 0.000 2.642 329 G HA2 -0.261 3.700 3.960 0.003 0.000 0.231 329 G HA3 -0.261 3.700 3.960 0.003 0.000 0.231 329 G C -1.631 173.037 174.900 -0.386 0.000 1.338 329 G CA -0.336 44.353 45.100 -0.686 0.000 0.883 329 G HN 0.658 nan 8.290 nan 0.000 0.570 330 W N 1.963 122.916 121.300 -0.578 0.000 3.036 330 W HA 0.460 5.122 4.660 0.003 0.000 0.337 330 W C -1.858 174.588 176.519 -0.122 0.000 1.055 330 W CA -0.892 56.307 57.345 -0.244 0.000 1.248 330 W CB 1.773 31.157 29.460 -0.126 0.000 1.335 330 W HN 0.822 nan 8.180 nan 0.000 0.446 331 P HA 0.000 nan 4.420 nan 0.000 0.216 331 P CA 0.000 62.434 63.100 -1.110 0.000 0.800 331 P CB 0.000 31.289 31.700 -0.684 0.000 0.726