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 3f3y_1_D DATA FIRST_RESID 4 DATA SEQUENCE DFLWFEGIAF PTMGFRSETL RKVRDEFVIR DEDVIILTYP KSGTNWLAEI DATA SEQUENCE LCLMHSKGDA KWIQSVPIWE RSPWVESEIG YTALSETESP RLFSSHLPIQ DATA SEQUENCE LFPKSFFSSK AKVIYLMRNP RDVLVSGYFF WKNMKFIKKP KSWEEYFEWF DATA SEQUENCE CQGTVLYGSW FDHIHGWMPM REEKNFLLLS YEELKQDTGR TIEKICQFLG DATA SEQUENCE KTLEPEELNL ILKNSSFQSM KENKMSNYSL LSVDYVVDKA QLLRKGVSGD DATA SEQUENCE WKNHFTVAQA EDFDKLFQEK MADLPRELFP WE 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 175.994 176.300 -0.509 0.000 2.045 4 D CA 0.000 53.800 54.000 -0.334 0.000 0.868 4 D CB 0.000 40.574 40.800 -0.376 0.000 0.688 5 F N 1.167 121.081 119.950 -0.060 0.000 2.579 5 F HA 0.474 5.003 4.527 0.003 0.000 0.324 5 F C -0.133 175.590 175.800 -0.127 0.000 1.058 5 F CA -1.219 56.645 58.000 -0.227 0.000 0.944 5 F CB 2.183 40.819 39.000 -0.607 0.000 1.245 5 F HN -0.148 nan 8.300 nan 0.000 0.477 6 L N 2.564 123.829 121.223 0.070 0.000 2.325 6 L HA 0.234 4.576 4.340 0.003 0.000 0.284 6 L C -1.445 175.449 176.870 0.040 0.000 1.089 6 L CA -0.411 54.483 54.840 0.091 0.000 0.836 6 L CB -0.299 41.807 42.059 0.079 0.000 1.184 6 L HN 0.608 nan 8.230 nan 0.000 0.444 7 W N 6.600 128.013 121.300 0.188 0.000 2.361 7 W HA 0.438 5.100 4.660 0.004 0.000 0.309 7 W C -0.583 176.097 176.519 0.269 0.000 1.122 7 W CA -0.310 57.145 57.345 0.184 0.000 1.208 7 W CB 1.226 30.743 29.460 0.095 0.000 1.246 7 W HN 0.463 nan 8.180 nan 0.000 0.490 8 F N 4.020 124.208 119.950 0.398 0.000 2.588 8 F HA 0.234 4.763 4.527 0.004 0.000 0.318 8 F C 0.230 176.214 175.800 0.306 0.000 1.155 8 F CA -0.779 57.386 58.000 0.276 0.000 0.967 8 F CB 1.327 40.398 39.000 0.118 0.000 1.236 8 F HN 0.368 nan 8.300 nan 0.000 0.455 9 E N 4.026 124.020 120.200 -0.342 0.000 2.328 9 E HA -0.239 4.113 4.350 0.003 0.000 0.233 9 E C 1.018 177.657 176.600 0.066 0.000 1.219 9 E CA 1.400 57.660 56.400 -0.233 0.000 0.717 9 E CB -1.520 27.976 29.700 -0.340 0.000 1.210 9 E HN 1.408 nan 8.360 nan 0.000 0.381 10 G N -0.362 108.547 108.800 0.181 0.000 2.153 10 G HA2 -0.295 3.667 3.960 0.003 0.000 0.252 10 G HA3 -0.295 3.667 3.960 0.003 0.000 0.252 10 G C 0.235 175.425 174.900 0.483 0.000 0.994 10 G CA 0.423 45.686 45.100 0.273 0.000 0.698 10 G HN 0.344 nan 8.290 nan 0.000 0.521 11 I N 0.458 121.271 120.570 0.406 0.000 2.466 11 I HA 0.620 4.792 4.170 0.003 0.000 0.289 11 I C 0.620 176.342 176.117 -0.658 0.000 1.026 11 I CA -0.982 60.273 61.300 -0.075 0.000 1.078 11 I CB 1.548 39.497 38.000 -0.085 0.000 1.249 11 I HN 0.270 nan 8.210 nan 0.000 0.429 12 A N 6.805 128.755 122.820 -1.450 0.000 2.409 12 A HA 0.646 4.968 4.320 0.003 0.000 0.267 12 A C -0.944 175.720 177.584 -1.534 0.000 1.127 12 A CA 0.224 51.127 52.037 -1.889 0.000 0.795 12 A CB -0.052 17.505 19.000 -2.406 0.000 1.061 12 A HN 0.506 nan 8.150 nan 0.000 0.502 13 F N 2.145 121.526 119.950 -0.947 0.000 2.579 13 F HA 0.519 5.048 4.527 0.003 0.000 0.324 13 F C -2.095 173.335 175.800 -0.615 0.000 1.058 13 F CA -2.297 55.149 58.000 -0.923 0.000 0.944 13 F CB 1.938 40.476 39.000 -0.769 0.000 1.245 13 F HN 0.331 nan 8.300 nan 0.000 0.477 14 P HA 0.020 nan 4.420 nan 0.000 0.268 14 P C 0.510 177.884 177.300 0.124 0.000 1.208 14 P CA 0.207 63.307 63.100 -0.001 0.000 0.777 14 P CB 0.411 32.227 31.700 0.193 0.000 0.875 15 T N -1.676 113.016 114.554 0.229 0.000 3.148 15 T HA 0.219 4.571 4.350 0.003 0.000 0.253 15 T C 0.589 175.348 174.700 0.098 0.000 1.134 15 T CA 0.493 62.684 62.100 0.151 0.000 1.051 15 T CB -0.520 68.415 68.868 0.112 0.000 0.959 15 T HN 0.233 nan 8.240 nan 0.000 0.525 16 M N 0.554 120.202 119.600 0.080 0.000 2.395 16 M HA 0.567 5.049 4.480 0.003 0.000 0.307 16 M C 1.015 177.366 176.300 0.086 0.000 1.091 16 M CA -0.111 55.119 55.300 -0.117 0.000 0.919 16 M CB 2.302 34.522 32.600 -0.634 0.000 1.662 16 M HN 0.273 nan 8.290 nan 0.000 0.440 17 G N 1.742 110.525 108.800 -0.029 0.000 2.179 17 G HA2 -0.242 3.720 3.960 0.003 0.000 0.260 17 G HA3 -0.242 3.720 3.960 0.003 0.000 0.260 17 G C -0.557 174.064 174.900 -0.466 0.000 0.977 17 G CA -0.115 44.859 45.100 -0.210 0.000 0.641 17 G HN 0.533 nan 8.290 nan 0.000 0.533 18 F N 0.001 119.895 119.950 -0.094 0.000 2.551 18 F HA 0.818 5.347 4.527 0.003 0.000 0.316 18 F C 0.529 176.228 175.800 -0.168 0.000 1.089 18 F CA -0.934 56.975 58.000 -0.151 0.000 0.915 18 F CB 1.887 40.789 39.000 -0.164 0.000 1.186 18 F HN -0.021 nan 8.300 nan 0.000 0.456 19 R N 0.584 121.035 120.500 -0.081 0.000 2.673 19 R HA 0.402 4.744 4.340 0.003 0.000 0.281 19 R C 0.330 176.504 176.300 -0.211 0.000 0.991 19 R CA -0.647 55.386 56.100 -0.112 0.000 0.896 19 R CB 2.249 32.484 30.300 -0.108 0.000 1.201 19 R HN 0.677 nan 8.270 nan 0.000 0.457 20 S N 1.271 116.895 115.700 -0.126 0.000 2.382 20 S HA -0.161 4.311 4.470 0.003 0.000 0.228 20 S C 1.232 175.758 174.600 -0.122 0.000 1.027 20 S CA 1.504 59.645 58.200 -0.099 0.000 0.991 20 S CB 0.010 63.295 63.200 0.142 0.000 0.823 20 S HN 0.532 nan 8.310 nan 0.000 0.469 21 E N 1.022 121.171 120.200 -0.085 0.000 2.038 21 E HA -0.104 4.248 4.350 0.003 0.000 0.195 21 E C 2.332 178.816 176.600 -0.193 0.000 1.000 21 E CA 1.675 58.026 56.400 -0.082 0.000 0.803 21 E CB -0.811 28.854 29.700 -0.059 0.000 0.750 21 E HN 0.379 nan 8.360 nan 0.000 0.448 22 T N 1.039 115.415 114.554 -0.296 0.000 2.665 22 T HA -0.156 4.196 4.350 0.003 0.000 0.268 22 T C 1.874 176.257 174.700 -0.529 0.000 1.035 22 T CA 1.197 62.995 62.100 -0.503 0.000 1.151 22 T CB -0.360 68.206 68.868 -0.504 0.000 0.862 22 T HN 0.070 nan 8.240 nan 0.000 0.438 23 L N 0.721 121.599 121.223 -0.575 0.000 2.131 23 L HA -0.143 4.199 4.340 0.003 0.000 0.210 23 L C 3.336 179.913 176.870 -0.488 0.000 1.092 23 L CA 1.554 55.929 54.840 -0.775 0.000 0.759 23 L CB -0.765 40.318 42.059 -1.627 0.000 0.903 23 L HN 0.252 nan 8.230 nan 0.000 0.435 24 R N 0.860 121.231 120.500 -0.216 0.000 2.066 24 R HA -0.160 4.182 4.340 0.003 0.000 0.232 24 R C 2.155 178.488 176.300 0.055 0.000 1.131 24 R CA 1.806 57.985 56.100 0.131 0.000 0.955 24 R CB -0.978 29.436 30.300 0.190 0.000 0.851 24 R HN 0.383 nan 8.270 nan 0.000 0.432 25 K N 0.037 120.410 120.400 -0.046 0.000 2.025 25 K HA -0.028 4.294 4.320 0.003 0.000 0.207 25 K C 2.264 178.929 176.600 0.108 0.000 1.049 25 K CA 1.259 57.556 56.287 0.018 0.000 0.933 25 K CB -0.500 31.975 32.500 -0.041 0.000 0.714 25 K HN 0.153 nan 8.250 nan 0.000 0.438 26 V N 1.805 121.692 119.914 -0.044 0.000 2.242 26 V HA -0.371 3.751 4.120 0.003 0.000 0.257 26 V C 2.454 178.626 176.094 0.130 0.000 1.073 26 V CA 2.453 64.787 62.300 0.057 0.000 1.058 26 V CB -0.575 31.168 31.823 -0.132 0.000 0.664 26 V HN 0.342 nan 8.190 nan 0.000 0.451 27 R N 0.331 120.898 120.500 0.111 0.000 2.073 27 R HA -0.103 4.239 4.340 0.003 0.000 0.229 27 R C 1.774 178.193 176.300 0.197 0.000 1.120 27 R CA 2.149 58.357 56.100 0.181 0.000 0.967 27 R CB -0.679 29.763 30.300 0.237 0.000 0.862 27 R HN 0.584 nan 8.270 nan 0.000 0.436 28 D N -0.661 119.843 120.400 0.173 0.000 2.338 28 D HA 0.027 4.669 4.640 0.003 0.000 0.208 28 D C 0.839 177.230 176.300 0.153 0.000 0.997 28 D CA 0.797 54.890 54.000 0.155 0.000 0.880 28 D CB 0.462 41.339 40.800 0.127 0.000 0.980 28 D HN 0.450 nan 8.370 nan 0.000 0.509 29 E N -0.775 119.534 120.200 0.181 0.000 2.500 29 E HA 0.075 4.427 4.350 0.003 0.000 0.217 29 E C 0.090 176.805 176.600 0.191 0.000 0.848 29 E CA -0.423 56.077 56.400 0.167 0.000 1.217 29 E CB 0.759 30.551 29.700 0.154 0.000 1.217 29 E HN 0.004 nan 8.360 nan 0.000 0.573 30 F N 2.902 122.938 119.950 0.143 0.000 2.602 30 F HA 0.013 4.542 4.527 0.003 0.000 0.385 30 F C -0.037 175.790 175.800 0.044 0.000 1.063 30 F CA -0.148 57.909 58.000 0.095 0.000 1.233 30 F CB 0.540 39.620 39.000 0.133 0.000 1.067 30 F HN -0.346 nan 8.300 nan 0.000 0.564 31 V N 8.009 127.562 119.914 -0.602 0.000 2.432 31 V HA 0.176 4.298 4.120 0.003 0.000 0.275 31 V C 0.372 176.254 176.094 -0.353 0.000 1.043 31 V CA -0.725 61.369 62.300 -0.344 0.000 0.925 31 V CB 0.898 32.545 31.823 -0.293 0.000 0.985 31 V HN 0.445 nan 8.190 nan 0.000 0.466 32 I N 5.716 126.299 120.570 0.020 0.000 2.353 32 I HA 0.452 4.624 4.170 0.003 0.000 0.293 32 I C 0.545 176.734 176.117 0.120 0.000 0.992 32 I CA -0.205 61.213 61.300 0.197 0.000 1.268 32 I CB 1.447 39.676 38.000 0.383 0.000 1.387 32 I HN 0.606 nan 8.210 nan 0.000 0.478 33 R N 4.165 124.741 120.500 0.126 0.000 2.536 33 R HA 0.241 4.583 4.340 0.003 0.000 0.279 33 R C 0.443 176.806 176.300 0.105 0.000 1.001 33 R CA -0.812 55.334 56.100 0.077 0.000 1.027 33 R CB 1.154 31.481 30.300 0.045 0.000 1.096 33 R HN 0.436 nan 8.270 nan 0.000 0.502 34 D N 1.593 122.032 120.400 0.065 0.000 2.271 34 D HA -0.148 4.494 4.640 0.003 0.000 0.207 34 D C 0.632 176.964 176.300 0.052 0.000 0.983 34 D CA 1.530 55.564 54.000 0.057 0.000 0.878 34 D CB 0.252 41.067 40.800 0.026 0.000 0.920 34 D HN 0.501 nan 8.370 nan 0.000 0.479 35 E N 0.298 120.528 120.200 0.050 0.000 2.472 35 E HA 0.041 4.393 4.350 0.003 0.000 0.196 35 E C -0.258 176.366 176.600 0.040 0.000 1.033 35 E CA -0.103 56.313 56.400 0.027 0.000 0.886 35 E CB 0.222 29.930 29.700 0.014 0.000 0.944 35 E HN 0.159 nan 8.360 nan 0.000 0.492 36 D N 0.472 120.931 120.400 0.098 0.000 2.455 36 D HA 0.029 4.671 4.640 0.003 0.000 0.241 36 D C -0.394 175.911 176.300 0.008 0.000 1.138 36 D CA 0.253 54.328 54.000 0.124 0.000 0.877 36 D CB 1.108 42.082 40.800 0.290 0.000 1.187 36 D HN -0.194 nan 8.370 nan 0.000 0.451 37 V N 3.694 123.564 119.914 -0.074 0.000 2.417 37 V HA 0.455 4.577 4.120 0.003 0.000 0.291 37 V C 0.318 176.223 176.094 -0.315 0.000 1.024 37 V CA -0.706 61.510 62.300 -0.140 0.000 0.861 37 V CB 1.246 33.003 31.823 -0.111 0.000 0.985 37 V HN 0.320 nan 8.190 nan 0.000 0.436 38 I N 5.471 125.831 120.570 -0.350 0.000 2.466 38 I HA 0.494 4.666 4.170 0.003 0.000 0.289 38 I C -0.526 175.347 176.117 -0.406 0.000 1.026 38 I CA -0.367 60.602 61.300 -0.552 0.000 1.078 38 I CB 2.097 39.725 38.000 -0.619 0.000 1.249 38 I HN 0.437 nan 8.210 nan 0.000 0.429 39 I N 6.728 127.072 120.570 -0.377 0.000 2.342 39 I HA 0.333 4.505 4.170 0.003 0.000 0.291 39 I C -0.595 175.291 176.117 -0.385 0.000 1.010 39 I CA -0.332 60.764 61.300 -0.341 0.000 1.308 39 I CB 0.623 38.465 38.000 -0.264 0.000 1.400 39 I HN 0.279 nan 8.210 nan 0.000 0.488 40 L N 6.833 127.760 121.223 -0.493 0.000 2.305 40 L HA 0.627 4.969 4.340 0.003 0.000 0.284 40 L C -0.192 176.273 176.870 -0.676 0.000 1.013 40 L CA -0.375 54.105 54.840 -0.600 0.000 0.819 40 L CB 1.577 43.100 42.059 -0.894 0.000 1.227 40 L HN 0.663 nan 8.230 nan 0.000 0.417 41 T N -1.379 112.928 114.554 -0.411 0.000 2.956 41 T HA 0.336 4.688 4.350 0.003 0.000 0.312 41 T C -0.871 173.746 174.700 -0.140 0.000 1.151 41 T CA -0.724 61.182 62.100 -0.324 0.000 1.024 41 T CB 1.291 70.130 68.868 -0.048 0.000 1.140 41 T HN 0.277 nan 8.240 nan 0.000 0.473 42 Y N 3.780 123.759 120.300 -0.536 0.000 2.526 42 Y HA 0.345 4.897 4.550 0.004 0.000 0.330 42 Y C -2.297 173.497 175.900 -0.177 0.000 1.156 42 Y CA -1.258 56.560 58.100 -0.469 0.000 1.419 42 Y CB 0.460 38.687 38.460 -0.387 0.000 1.250 42 Y HN 0.487 nan 8.280 nan 0.000 0.540 43 P HA -0.102 nan 4.420 nan 0.000 0.264 43 P C -0.736 176.447 177.300 -0.194 0.000 1.179 43 P CA 0.720 63.420 63.100 -0.667 0.000 0.763 43 P CB 0.365 31.712 31.700 -0.590 0.000 0.806 44 K N -0.175 120.128 120.400 -0.162 0.000 3.230 44 K HA -0.121 4.201 4.320 0.003 0.000 0.285 44 K C 0.398 176.979 176.600 -0.032 0.000 1.196 44 K CA 0.724 56.925 56.287 -0.142 0.000 0.838 44 K CB -2.897 29.526 32.500 -0.129 0.000 1.262 44 K HN 0.390 nan 8.250 nan 0.000 0.492 45 S N -0.590 115.135 115.700 0.042 0.000 2.557 45 S HA 0.331 4.803 4.470 0.003 0.000 0.223 45 S C 1.119 175.830 174.600 0.186 0.000 0.969 45 S CA 0.397 58.654 58.200 0.096 0.000 0.927 45 S CB 0.877 64.168 63.200 0.151 0.000 0.806 45 S HN 0.758 nan 8.310 nan 0.000 0.489 46 G N 1.411 110.331 108.800 0.200 0.000 2.167 46 G HA2 -0.232 3.730 3.960 0.003 0.000 0.194 46 G HA3 -0.232 3.730 3.960 0.003 0.000 0.194 46 G C 0.586 175.639 174.900 0.255 0.000 1.027 46 G CA 0.291 45.622 45.100 0.384 0.000 0.717 46 G HN 0.394 nan 8.290 nan 0.000 0.501 47 T N 0.421 115.070 114.554 0.159 0.000 2.652 47 T HA -0.182 4.170 4.350 0.003 0.000 0.267 47 T C 2.190 176.939 174.700 0.083 0.000 1.039 47 T CA 2.012 64.172 62.100 0.101 0.000 1.153 47 T CB -0.275 68.702 68.868 0.183 0.000 0.863 47 T HN 0.549 nan 8.240 nan 0.000 0.428 48 N N -0.113 118.652 118.700 0.109 0.000 2.166 48 N HA -0.090 4.652 4.740 0.003 0.000 0.186 48 N C 1.447 177.057 175.510 0.168 0.000 1.019 48 N CA 0.968 54.073 53.050 0.092 0.000 0.856 48 N CB -0.199 38.304 38.487 0.026 0.000 0.993 48 N HN 0.384 nan 8.380 nan 0.000 0.426 49 W N 1.641 122.940 121.300 -0.003 0.000 2.333 49 W HA -0.083 4.580 4.660 0.004 0.000 0.316 49 W C 1.945 178.453 176.519 -0.019 0.000 1.215 49 W CA 0.827 58.173 57.345 0.001 0.000 1.278 49 W CB -0.996 28.483 29.460 0.033 0.000 1.154 49 W HN 0.112 nan 8.180 nan 0.000 0.486 50 L N 1.442 122.695 121.223 0.050 0.000 2.056 50 L HA 0.016 4.358 4.340 0.003 0.000 0.207 50 L C 2.486 179.306 176.870 -0.084 0.000 1.078 50 L CA 2.773 57.528 54.840 -0.142 0.000 0.749 50 L CB -1.539 40.428 42.059 -0.153 0.000 0.901 50 L HN 0.004 nan 8.230 nan 0.000 0.433 51 A N -0.454 122.342 122.820 -0.041 0.000 1.873 51 A HA -0.321 4.001 4.320 0.003 0.000 0.218 51 A C 2.275 179.851 177.584 -0.013 0.000 1.193 51 A CA 2.051 54.059 52.037 -0.048 0.000 0.629 51 A CB -0.923 18.045 19.000 -0.053 0.000 0.826 51 A HN 0.552 nan 8.150 nan 0.000 0.447 52 E N 0.102 120.325 120.200 0.039 0.000 2.058 52 E HA -0.180 4.172 4.350 0.003 0.000 0.194 52 E C 1.765 178.397 176.600 0.053 0.000 0.997 52 E CA 1.708 58.149 56.400 0.067 0.000 0.801 52 E CB -0.392 29.388 29.700 0.134 0.000 0.746 52 E HN 0.656 nan 8.360 nan 0.000 0.450 53 I N 0.174 120.758 120.570 0.023 0.000 2.163 53 I HA -0.314 3.858 4.170 0.003 0.000 0.243 53 I C 2.389 178.492 176.117 -0.023 0.000 1.085 53 I CA 1.090 62.373 61.300 -0.029 0.000 1.347 53 I CB -0.412 37.492 38.000 -0.160 0.000 1.044 53 I HN 0.185 nan 8.210 nan 0.000 0.408 54 L N -0.058 121.140 121.223 -0.041 0.000 2.017 54 L HA -0.258 4.084 4.340 0.003 0.000 0.208 54 L C 2.841 179.714 176.870 0.005 0.000 1.073 54 L CA 1.368 56.188 54.840 -0.034 0.000 0.745 54 L CB -0.660 41.358 42.059 -0.067 0.000 0.894 54 L HN 0.412 nan 8.230 nan 0.000 0.432 55 C N -0.094 119.212 119.300 0.009 0.000 2.403 55 C HA -0.201 4.261 4.460 0.003 0.000 0.277 55 C C 2.753 177.808 174.990 0.108 0.000 1.248 55 C CA 0.801 59.849 59.018 0.051 0.000 1.762 55 C CB -0.883 26.885 27.740 0.046 0.000 2.014 55 C HN 0.432 nan 8.230 nan 0.000 0.486 56 L N -0.517 120.757 121.223 0.084 0.000 2.209 56 L HA -0.060 4.282 4.340 0.003 0.000 0.207 56 L C 2.543 179.458 176.870 0.074 0.000 1.094 56 L CA 1.096 55.989 54.840 0.089 0.000 0.790 56 L CB -0.398 41.704 42.059 0.073 0.000 0.932 56 L HN 0.358 nan 8.230 nan 0.000 0.447 57 M N -1.269 118.366 119.600 0.057 0.000 2.213 57 M HA -0.220 4.262 4.480 0.003 0.000 0.263 57 M C 2.194 178.534 176.300 0.066 0.000 1.062 57 M CA 1.507 56.834 55.300 0.046 0.000 1.105 57 M CB -0.646 31.970 32.600 0.028 0.000 1.385 57 M HN 0.212 nan 8.290 nan 0.000 0.417 58 H N 0.299 119.357 119.070 -0.020 0.000 2.462 58 H HA -0.011 4.547 4.556 0.003 0.000 0.292 58 H C 1.807 177.111 175.328 -0.041 0.000 1.049 58 H CA 1.598 57.619 56.048 -0.045 0.000 1.334 58 H CB 0.266 29.984 29.762 -0.074 0.000 1.404 58 H HN 0.354 nan 8.280 nan 0.000 0.544 59 S N -0.798 114.895 115.700 -0.012 0.000 2.593 59 S HA 0.185 4.657 4.470 0.003 0.000 0.236 59 S C 0.528 175.166 174.600 0.064 0.000 0.991 59 S CA -0.251 57.964 58.200 0.025 0.000 0.963 59 S CB -0.029 63.325 63.200 0.257 0.000 0.865 59 S HN 0.395 nan 8.310 nan 0.000 0.488 60 K N 0.510 120.923 120.400 0.020 0.000 3.088 60 K HA -0.207 4.115 4.320 0.003 0.000 0.273 60 K C 1.008 177.632 176.600 0.040 0.000 1.111 60 K CA 0.578 56.878 56.287 0.022 0.000 0.803 60 K CB -1.851 30.652 32.500 0.006 0.000 1.226 60 K HN 1.012 nan 8.250 nan 0.000 0.485 61 G N 0.127 108.961 108.800 0.058 0.000 2.232 61 G HA2 -0.289 3.673 3.960 0.003 0.000 0.226 61 G HA3 -0.289 3.673 3.960 0.003 0.000 0.226 61 G C -0.213 174.724 174.900 0.062 0.000 0.996 61 G CA 0.046 45.178 45.100 0.054 0.000 0.626 61 G HN 0.455 nan 8.290 nan 0.000 0.509 62 D N 1.375 121.826 120.400 0.085 0.000 2.434 62 D HA 0.532 5.175 4.640 0.003 0.000 0.252 62 D C 1.344 177.696 176.300 0.086 0.000 1.185 62 D CA 0.713 54.756 54.000 0.071 0.000 0.886 62 D CB 0.926 41.781 40.800 0.093 0.000 1.148 62 D HN 0.632 nan 8.370 nan 0.000 0.483 63 A N 4.708 127.535 122.820 0.012 0.000 2.278 63 A HA -0.020 4.302 4.320 0.003 0.000 0.212 63 A C 1.948 179.495 177.584 -0.062 0.000 1.213 63 A CA 0.243 52.285 52.037 0.008 0.000 0.840 63 A CB -0.344 18.650 19.000 -0.010 0.000 0.866 63 A HN 0.694 nan 8.150 nan 0.000 0.489 64 K N -0.288 119.986 120.400 -0.209 0.000 2.044 64 K HA -0.194 4.128 4.320 0.003 0.000 0.210 64 K C 1.493 177.842 176.600 -0.419 0.000 1.049 64 K CA 2.070 58.057 56.287 -0.499 0.000 0.927 64 K CB -0.225 31.613 32.500 -1.102 0.000 0.713 64 K HN 0.724 nan 8.250 nan 0.000 0.443 65 W N 1.130 122.423 121.300 -0.012 0.000 2.539 65 W HA 0.020 4.682 4.660 0.004 0.000 0.281 65 W C 2.068 178.568 176.519 -0.031 0.000 1.220 65 W CA 0.462 57.798 57.345 -0.016 0.000 1.332 65 W CB -0.350 29.110 29.460 0.000 0.000 1.095 65 W HN 0.160 nan 8.180 nan 0.000 0.571 66 I N -0.354 120.326 120.570 0.184 0.000 2.530 66 I HA -0.260 3.912 4.170 0.003 0.000 0.257 66 I C 1.749 177.871 176.117 0.008 0.000 1.179 66 I CA 1.754 63.098 61.300 0.074 0.000 1.440 66 I CB -0.668 37.371 38.000 0.065 0.000 1.087 66 I HN -0.032 nan 8.210 nan 0.000 0.440 67 Q N 1.059 120.851 119.800 -0.014 0.000 2.392 67 Q HA 0.075 4.417 4.340 0.003 0.000 0.203 67 Q C 1.792 177.760 176.000 -0.054 0.000 0.917 67 Q CA 0.990 56.767 55.803 -0.044 0.000 0.939 67 Q CB 0.356 29.059 28.738 -0.059 0.000 1.063 67 Q HN 0.800 nan 8.270 nan 0.000 0.516 68 S N -1.533 114.139 115.700 -0.045 0.000 2.589 68 S HA 0.187 4.659 4.470 0.003 0.000 0.235 68 S C 0.513 175.098 174.600 -0.025 0.000 1.051 68 S CA -0.411 57.764 58.200 -0.042 0.000 0.978 68 S CB 0.601 63.764 63.200 -0.062 0.000 0.929 68 S HN -0.039 nan 8.310 nan 0.000 0.523 69 V N 3.990 123.895 119.914 -0.015 0.000 2.417 69 V HA 0.504 4.626 4.120 0.003 0.000 0.291 69 V C -2.743 173.241 176.094 -0.182 0.000 1.024 69 V CA -2.239 60.029 62.300 -0.053 0.000 0.861 69 V CB 1.402 33.241 31.823 0.026 0.000 0.985 69 V HN 0.106 nan 8.190 nan 0.000 0.436 70 P HA 0.156 nan 4.420 nan 0.000 0.267 70 P C 1.021 177.930 177.300 -0.653 0.000 1.200 70 P CA 0.124 62.791 63.100 -0.721 0.000 0.772 70 P CB 0.855 31.773 31.700 -1.303 0.000 0.855 71 I N 2.118 122.362 120.570 -0.544 0.000 2.394 71 I HA -0.169 4.003 4.170 0.003 0.000 0.251 71 I C 1.224 177.255 176.117 -0.144 0.000 1.136 71 I CA 1.065 62.244 61.300 -0.202 0.000 1.425 71 I CB -0.119 37.881 38.000 0.000 0.000 1.079 71 I HN 0.465 nan 8.210 nan 0.000 0.425 72 W N 0.901 122.187 121.300 -0.023 0.000 2.800 72 W HA 0.085 4.746 4.660 0.002 0.000 0.249 72 W C 1.603 178.076 176.519 -0.076 0.000 1.294 72 W CA 0.281 57.548 57.345 -0.130 0.000 1.402 72 W CB -0.911 28.523 29.460 -0.042 0.000 1.126 72 W HN 0.051 nan 8.180 nan 0.000 0.652 73 E N 0.473 120.593 120.200 -0.134 0.000 2.400 73 E HA 0.063 4.415 4.350 0.003 0.000 0.195 73 E C 2.016 178.595 176.600 -0.036 0.000 1.012 73 E CA 0.185 56.580 56.400 -0.008 0.000 0.875 73 E CB -0.042 29.622 29.700 -0.060 0.000 0.859 73 E HN 0.346 nan 8.360 nan 0.000 0.498 74 R N 0.253 120.704 120.500 -0.082 0.000 2.173 74 R HA 0.131 4.473 4.340 0.003 0.000 0.208 74 R C 0.713 176.985 176.300 -0.046 0.000 1.035 74 R CA 0.411 56.476 56.100 -0.058 0.000 1.004 74 R CB 0.494 30.757 30.300 -0.061 0.000 0.917 74 R HN -0.174 nan 8.270 nan 0.000 0.462 75 S N 0.959 116.624 115.700 -0.059 0.000 2.383 75 S HA 0.321 4.793 4.470 0.003 0.000 0.196 75 S C -2.687 171.841 174.600 -0.119 0.000 1.364 75 S CA -1.582 56.579 58.200 -0.065 0.000 1.212 75 S CB 0.948 64.075 63.200 -0.123 0.000 1.171 75 S HN -0.129 nan 8.310 nan 0.000 0.456 76 P HA 0.101 nan 4.420 nan 0.000 0.269 76 P C -0.535 176.775 177.300 0.017 0.000 1.215 76 P CA -0.239 62.879 63.100 0.031 0.000 0.780 76 P CB 0.390 32.128 31.700 0.063 0.000 0.898 77 W N 2.379 123.769 121.300 0.150 0.000 2.358 77 W HA 0.109 4.771 4.660 0.003 0.000 0.307 77 W C 1.529 178.097 176.519 0.083 0.000 1.203 77 W CA -0.132 57.308 57.345 0.158 0.000 1.279 77 W CB 1.079 30.676 29.460 0.228 0.000 1.264 77 W HN 0.211 nan 8.180 nan 0.000 0.474 78 V N 4.743 124.816 119.914 0.266 0.000 2.515 78 V HA -0.261 3.861 4.120 0.003 0.000 0.250 78 V C 2.248 178.341 176.094 -0.003 0.000 1.058 78 V CA 2.405 64.668 62.300 -0.060 0.000 1.064 78 V CB -0.245 31.433 31.823 -0.241 0.000 0.675 78 V HN 0.584 nan 8.190 nan 0.000 0.461 79 E N 1.032 121.350 120.200 0.196 0.000 2.347 79 E HA -0.071 4.281 4.350 0.003 0.000 0.196 79 E C 1.258 177.906 176.600 0.081 0.000 1.008 79 E CA 0.798 57.307 56.400 0.183 0.000 0.852 79 E CB -0.438 29.524 29.700 0.437 0.000 0.783 79 E HN 0.696 nan 8.360 nan 0.000 0.505 80 S N 0.594 116.300 115.700 0.011 0.000 2.592 80 S HA 0.062 4.534 4.470 0.003 0.000 0.271 80 S C 0.944 175.371 174.600 -0.289 0.000 1.326 80 S CA -0.174 57.723 58.200 -0.505 0.000 1.024 80 S CB 2.037 64.956 63.200 -0.470 0.000 0.921 80 S HN 0.110 nan 8.310 nan 0.000 0.527 81 E N 1.735 121.702 120.200 -0.388 0.000 2.035 81 E HA -0.193 4.159 4.350 0.003 0.000 0.204 81 E C 1.450 178.023 176.600 -0.044 0.000 1.025 81 E CA 2.120 58.412 56.400 -0.179 0.000 0.835 81 E CB -0.582 29.006 29.700 -0.186 0.000 0.764 81 E HN 0.784 nan 8.360 nan 0.000 0.457 82 I N 0.233 120.761 120.570 -0.072 0.000 2.226 82 I HA -0.153 4.019 4.170 0.003 0.000 0.245 82 I C 2.254 178.395 176.117 0.041 0.000 1.100 82 I CA 1.621 62.922 61.300 0.001 0.000 1.374 82 I CB -0.685 37.318 38.000 0.005 0.000 1.057 82 I HN 0.298 nan 8.210 nan 0.000 0.413 83 G N -0.833 107.995 108.800 0.048 0.000 2.404 83 G HA2 -0.339 3.623 3.960 0.003 0.000 0.215 83 G HA3 -0.339 3.623 3.960 0.003 0.000 0.215 83 G C 1.730 176.639 174.900 0.015 0.000 1.174 83 G CA 0.827 45.964 45.100 0.062 0.000 0.780 83 G HN 0.413 nan 8.290 nan 0.000 0.537 84 Y N 1.999 122.233 120.300 -0.110 0.000 2.151 84 Y HA -0.218 4.334 4.550 0.003 0.000 0.284 84 Y C 2.974 178.889 175.900 0.024 0.000 1.166 84 Y CA 2.429 60.471 58.100 -0.097 0.000 1.163 84 Y CB -0.422 37.978 38.460 -0.100 0.000 0.974 84 Y HN 0.204 nan 8.280 nan 0.000 0.511 85 T N 0.423 114.999 114.554 0.035 0.000 2.770 85 T HA -0.080 4.272 4.350 0.003 0.000 0.263 85 T C 2.144 176.799 174.700 -0.074 0.000 1.039 85 T CA 1.339 63.413 62.100 -0.042 0.000 1.142 85 T CB -0.783 68.119 68.868 0.056 0.000 0.868 85 T HN 0.474 nan 8.240 nan 0.000 0.435 86 A N 1.225 124.027 122.820 -0.030 0.000 1.902 86 A HA 0.005 4.327 4.320 0.003 0.000 0.217 86 A C 2.297 179.847 177.584 -0.057 0.000 1.181 86 A CA 1.240 53.261 52.037 -0.027 0.000 0.623 86 A CB -0.907 18.097 19.000 0.007 0.000 0.818 86 A HN 0.452 nan 8.150 nan 0.000 0.443 87 L N -0.181 120.997 121.223 -0.075 0.000 2.046 87 L HA -0.179 4.163 4.340 0.003 0.000 0.208 87 L C 2.864 179.670 176.870 -0.106 0.000 1.077 87 L CA 1.424 56.212 54.840 -0.086 0.000 0.747 87 L CB -0.467 41.514 42.059 -0.129 0.000 0.896 87 L HN 0.362 nan 8.230 nan 0.000 0.432 88 S N -0.290 115.317 115.700 -0.155 0.000 2.380 88 S HA -0.208 4.264 4.470 0.003 0.000 0.229 88 S C 1.434 175.942 174.600 -0.153 0.000 1.043 88 S CA 1.435 59.496 58.200 -0.231 0.000 1.038 88 S CB -0.280 62.762 63.200 -0.264 0.000 0.872 88 S HN 0.441 nan 8.310 nan 0.000 0.456 89 E N 1.012 121.147 120.200 -0.108 0.000 2.419 89 E HA 0.168 4.520 4.350 0.003 0.000 0.190 89 E C -0.356 176.210 176.600 -0.057 0.000 1.040 89 E CA 0.132 56.488 56.400 -0.074 0.000 0.900 89 E CB 0.216 29.884 29.700 -0.054 0.000 1.054 89 E HN 0.296 nan 8.360 nan 0.000 0.462 90 T N 1.720 116.236 114.554 -0.064 0.000 2.779 90 T HA 0.196 4.548 4.350 0.003 0.000 0.280 90 T C 0.144 174.818 174.700 -0.043 0.000 0.987 90 T CA -0.599 61.474 62.100 -0.045 0.000 0.966 90 T CB 1.794 70.639 68.868 -0.038 0.000 0.933 90 T HN -0.015 nan 8.240 nan 0.000 0.442 91 E N 1.871 122.050 120.200 -0.035 0.000 2.415 91 E HA 0.161 4.514 4.350 0.003 0.000 0.262 91 E C 0.162 176.746 176.600 -0.026 0.000 1.038 91 E CA -0.138 56.244 56.400 -0.031 0.000 0.921 91 E CB 0.590 30.273 29.700 -0.028 0.000 0.950 91 E HN 0.440 nan 8.360 nan 0.000 0.438 92 S N 2.454 118.142 115.700 -0.020 0.000 2.584 92 S HA 0.114 4.586 4.470 0.003 0.000 0.270 92 S C -1.835 172.751 174.600 -0.023 0.000 1.346 92 S CA -1.045 57.148 58.200 -0.012 0.000 1.018 92 S CB 0.133 63.330 63.200 -0.005 0.000 0.899 92 S HN 0.403 nan 8.310 nan 0.000 0.542 93 P HA 0.209 nan 4.420 nan 0.000 0.276 93 P C -0.941 176.329 177.300 -0.049 0.000 1.243 93 P CA -0.233 62.841 63.100 -0.044 0.000 0.768 93 P CB 0.389 32.038 31.700 -0.085 0.000 0.856 94 R N 2.277 122.799 120.500 0.036 0.000 2.340 94 R HA 0.432 4.774 4.340 0.003 0.000 0.300 94 R C 0.001 176.380 176.300 0.132 0.000 1.069 94 R CA -0.848 55.323 56.100 0.118 0.000 0.984 94 R CB 0.515 30.961 30.300 0.244 0.000 1.003 94 R HN 0.424 nan 8.270 nan 0.000 0.459 95 L N 4.762 126.039 121.223 0.090 0.000 2.317 95 L HA 0.609 4.951 4.340 0.003 0.000 0.281 95 L C -1.079 175.921 176.870 0.217 0.000 1.024 95 L CA -0.249 54.611 54.840 0.033 0.000 0.810 95 L CB 0.925 42.934 42.059 -0.083 0.000 1.240 95 L HN 0.646 nan 8.230 nan 0.000 0.427 96 F N 0.761 120.674 119.950 -0.061 0.000 2.779 96 F HA 0.804 5.332 4.527 0.003 0.000 0.316 96 F C -0.828 174.906 175.800 -0.112 0.000 1.164 96 F CA -0.888 57.064 58.000 -0.080 0.000 0.924 96 F CB 0.964 39.945 39.000 -0.031 0.000 1.348 96 F HN 0.334 nan 8.300 nan 0.000 0.467 97 S N 0.511 116.222 115.700 0.017 0.000 2.621 97 S HA 0.782 5.254 4.470 0.003 0.000 0.302 97 S C -1.074 173.564 174.600 0.064 0.000 1.093 97 S CA -0.728 57.380 58.200 -0.154 0.000 1.017 97 S CB 1.667 64.601 63.200 -0.443 0.000 1.077 97 S HN 0.832 nan 8.310 nan 0.000 0.517 98 S N 0.061 115.754 115.700 -0.012 0.000 2.543 98 S HA 0.371 4.843 4.470 0.003 0.000 0.273 98 S C -0.953 173.625 174.600 -0.036 0.000 1.152 98 S CA -0.635 57.675 58.200 0.184 0.000 0.910 98 S CB 0.625 64.118 63.200 0.488 0.000 1.105 98 S HN 0.790 nan 8.310 nan 0.000 0.465 99 H N 3.648 122.858 119.070 0.233 0.000 2.549 99 H HA 0.325 4.883 4.556 0.003 0.000 0.279 99 H C 0.069 175.653 175.328 0.427 0.000 1.018 99 H CA -0.006 56.023 56.048 -0.031 0.000 1.175 99 H CB 0.062 29.227 29.762 -0.995 0.000 1.485 99 H HN 0.369 nan 8.280 nan 0.000 0.543 100 L N 4.172 125.810 121.223 0.692 0.000 2.455 100 L HA 0.087 4.429 4.340 0.003 0.000 0.272 100 L C -1.777 175.548 176.870 0.758 0.000 1.174 100 L CA -1.620 53.692 54.840 0.787 0.000 0.869 100 L CB 0.304 42.859 42.059 0.827 0.000 1.130 100 L HN -0.063 nan 8.230 nan 0.000 0.474 101 P HA -0.031 nan 4.420 nan 0.000 0.270 101 P C 0.970 178.287 177.300 0.028 0.000 1.223 101 P CA -0.114 63.060 63.100 0.123 0.000 0.785 101 P CB 1.125 32.892 31.700 0.112 0.000 0.923 102 I N 0.916 121.066 120.570 -0.700 0.000 2.264 102 I HA -0.301 3.871 4.170 0.003 0.000 0.248 102 I C 2.223 178.248 176.117 -0.152 0.000 1.111 102 I CA 1.604 62.319 61.300 -0.974 0.000 1.382 102 I CB -0.253 37.007 38.000 -1.234 0.000 1.060 102 I HN 0.375 nan 8.210 nan 0.000 0.418 103 Q N 0.434 120.188 119.800 -0.077 0.000 2.369 103 Q HA -0.127 4.215 4.340 0.003 0.000 0.206 103 Q C 1.746 177.862 176.000 0.194 0.000 0.963 103 Q CA 1.300 57.124 55.803 0.036 0.000 0.894 103 Q CB -0.276 28.463 28.738 0.001 0.000 0.965 103 Q HN 0.563 nan 8.270 nan 0.000 0.475 104 L N -0.216 121.189 121.223 0.302 0.000 2.585 104 L HA 0.292 4.634 4.340 0.003 0.000 0.226 104 L C 0.430 177.576 176.870 0.459 0.000 1.113 104 L CA -0.404 54.687 54.840 0.419 0.000 0.876 104 L CB 0.048 42.422 42.059 0.526 0.000 1.072 104 L HN 0.026 nan 8.230 nan 0.000 0.468 105 F N 2.581 122.747 119.950 0.360 0.000 2.443 105 F HA 0.291 4.820 4.527 0.003 0.000 0.353 105 F C -1.712 174.347 175.800 0.431 0.000 1.101 105 F CA -2.878 55.376 58.000 0.423 0.000 1.226 105 F CB 0.455 39.772 39.000 0.530 0.000 1.140 105 F HN -0.238 nan 8.300 nan 0.000 0.557 106 P HA -0.125 nan 4.420 nan 0.000 0.255 106 P C 0.572 178.066 177.300 0.324 0.000 1.141 106 P CA 0.569 63.694 63.100 0.042 0.000 0.767 106 P CB 0.250 31.910 31.700 -0.068 0.000 0.726 107 K N 2.415 123.039 120.400 0.374 0.000 2.127 107 K HA -0.203 4.119 4.320 0.003 0.000 0.208 107 K C 2.255 179.127 176.600 0.454 0.000 1.047 107 K CA 2.044 58.607 56.287 0.460 0.000 0.927 107 K CB -1.066 31.604 32.500 0.284 0.000 0.716 107 K HN 0.608 nan 8.250 nan 0.000 0.450 108 S N -0.049 115.839 115.700 0.315 0.000 2.400 108 S HA -0.187 4.285 4.470 0.003 0.000 0.232 108 S C 1.644 176.388 174.600 0.240 0.000 1.025 108 S CA 1.650 59.993 58.200 0.239 0.000 0.993 108 S CB -0.544 62.770 63.200 0.189 0.000 0.808 108 S HN 0.548 nan 8.310 nan 0.000 0.478 109 F N 1.380 121.401 119.950 0.117 0.000 2.202 109 F HA 0.010 4.539 4.527 0.004 0.000 0.301 109 F C 1.304 177.066 175.800 -0.063 0.000 1.082 109 F CA 1.276 59.288 58.000 0.019 0.000 1.313 109 F CB -0.631 38.392 39.000 0.037 0.000 1.024 109 F HN 0.287 nan 8.300 nan 0.000 0.495 110 F N 0.238 120.182 119.950 -0.009 0.000 2.661 110 F HA -0.018 4.512 4.527 0.003 0.000 0.298 110 F C 2.391 178.093 175.800 -0.163 0.000 1.137 110 F CA 0.806 58.691 58.000 -0.192 0.000 1.454 110 F CB -0.525 38.501 39.000 0.043 0.000 1.103 110 F HN 0.156 nan 8.300 nan 0.000 0.577 111 S N -1.803 113.914 115.700 0.028 0.000 2.539 111 S HA 0.143 4.615 4.470 0.003 0.000 0.221 111 S C 0.721 175.300 174.600 -0.036 0.000 0.987 111 S CA -0.089 58.117 58.200 0.009 0.000 0.929 111 S CB -0.532 62.699 63.200 0.051 0.000 0.832 111 S HN 0.146 nan 8.310 nan 0.000 0.492 112 S N 1.170 116.812 115.700 -0.097 0.000 2.713 112 S HA 0.513 4.985 4.470 0.003 0.000 0.283 112 S C 0.190 174.739 174.600 -0.085 0.000 1.161 112 S CA -0.829 57.341 58.200 -0.051 0.000 0.999 112 S CB 1.206 64.429 63.200 0.038 0.000 1.039 112 S HN 0.259 nan 8.310 nan 0.000 0.548 113 K N 0.366 120.765 120.400 -0.002 0.000 2.372 113 K HA 0.348 4.670 4.320 0.003 0.000 0.200 113 K C 0.512 177.162 176.600 0.084 0.000 1.022 113 K CA -0.007 56.290 56.287 0.018 0.000 1.125 113 K CB 0.237 32.743 32.500 0.010 0.000 0.855 113 K HN 0.717 nan 8.250 nan 0.000 0.524 114 A N 2.046 124.969 122.820 0.171 0.000 2.561 114 A HA -0.008 4.314 4.320 0.003 0.000 0.234 114 A C -0.265 177.502 177.584 0.305 0.000 1.055 114 A CA 0.399 52.585 52.037 0.249 0.000 0.756 114 A CB 0.104 19.330 19.000 0.376 0.000 0.986 114 A HN 0.190 nan 8.150 nan 0.000 0.505 115 K N 1.211 121.696 120.400 0.141 0.000 2.248 115 K HA 0.454 4.776 4.320 0.003 0.000 0.281 115 K C -0.515 176.182 176.600 0.161 0.000 1.054 115 K CA -0.429 55.944 56.287 0.144 0.000 0.903 115 K CB 1.341 33.738 32.500 -0.170 0.000 1.077 115 K HN 0.576 nan 8.250 nan 0.000 0.474 116 V N 1.377 121.422 119.914 0.219 0.000 2.513 116 V HA 0.558 4.680 4.120 0.003 0.000 0.299 116 V C -0.219 175.738 176.094 -0.228 0.000 1.035 116 V CA -0.980 61.259 62.300 -0.101 0.000 0.889 116 V CB 1.219 32.853 31.823 -0.316 0.000 0.988 116 V HN 0.577 nan 8.190 nan 0.000 0.440 117 I N 4.871 125.245 120.570 -0.327 0.000 2.328 117 I HA 0.369 4.541 4.170 0.003 0.000 0.287 117 I C -1.005 174.825 176.117 -0.478 0.000 1.012 117 I CA -0.459 60.578 61.300 -0.438 0.000 1.195 117 I CB 1.199 39.025 38.000 -0.291 0.000 1.350 117 I HN 0.764 nan 8.210 nan 0.000 0.464 118 Y N 7.492 127.342 120.300 -0.749 0.000 2.367 118 Y HA 0.485 5.037 4.550 0.004 0.000 0.342 118 Y C -0.809 174.905 175.900 -0.310 0.000 0.979 118 Y CA -0.771 56.992 58.100 -0.561 0.000 1.161 118 Y CB 1.162 39.253 38.460 -0.615 0.000 1.155 118 Y HN 0.496 nan 8.280 nan 0.000 0.503 119 L N 8.711 129.725 121.223 -0.348 0.000 2.272 119 L HA 0.483 4.825 4.340 0.003 0.000 0.289 119 L C -0.691 176.182 176.870 0.004 0.000 1.032 119 L CA -0.577 54.205 54.840 -0.096 0.000 0.810 119 L CB 0.837 42.843 42.059 -0.087 0.000 1.205 119 L HN 0.753 nan 8.230 nan 0.000 0.422 120 M N 3.853 123.634 119.600 0.301 0.000 2.654 120 M HA 0.699 5.181 4.480 0.003 0.000 0.310 120 M C -0.632 175.983 176.300 0.524 0.000 1.211 120 M CA -0.741 54.855 55.300 0.495 0.000 0.947 120 M CB 2.031 35.071 32.600 0.734 0.000 1.647 120 M HN 0.600 nan 8.290 nan 0.000 0.481 121 R N 0.931 121.743 120.500 0.520 0.000 2.707 121 R HA 0.301 4.643 4.340 0.003 0.000 0.272 121 R C -1.181 174.956 176.300 -0.273 0.000 1.011 121 R CA -0.788 55.432 56.100 0.201 0.000 0.893 121 R CB 1.659 31.986 30.300 0.044 0.000 1.233 121 R HN 0.943 nan 8.270 nan 0.000 0.464 122 N N 4.035 122.211 118.700 -0.873 0.000 2.374 122 N HA -0.036 4.706 4.740 0.003 0.000 0.269 122 N C -1.683 173.220 175.510 -1.013 0.000 1.310 122 N CA -0.936 51.189 53.050 -1.541 0.000 0.877 122 N CB 1.060 38.821 38.487 -1.210 0.000 1.096 122 N HN 0.381 nan 8.380 nan 0.000 0.484 123 P HA -0.118 nan 4.420 nan 0.000 0.222 123 P C 0.877 177.688 177.300 -0.815 0.000 1.147 123 P CA 1.135 63.614 63.100 -1.036 0.000 0.790 123 P CB 0.353 31.182 31.700 -1.452 0.000 0.780 124 R N -0.066 119.776 120.500 -1.096 0.000 2.081 124 R HA -0.114 4.228 4.340 0.003 0.000 0.235 124 R C 1.989 177.959 176.300 -0.550 0.000 1.131 124 R CA 1.619 57.042 56.100 -1.129 0.000 0.960 124 R CB -0.647 28.424 30.300 -2.047 0.000 0.856 124 R HN 0.174 nan 8.270 nan 0.000 0.436 125 D N -0.243 119.858 120.400 -0.498 0.000 2.183 125 D HA -0.075 4.567 4.640 0.003 0.000 0.203 125 D C 1.896 178.078 176.300 -0.196 0.000 0.969 125 D CA 0.839 54.699 54.000 -0.233 0.000 0.842 125 D CB 0.024 40.675 40.800 -0.248 0.000 0.957 125 D HN 0.004 nan 8.370 nan 0.000 0.484 126 V N 1.419 121.182 119.914 -0.251 0.000 2.358 126 V HA -0.188 3.934 4.120 0.003 0.000 0.246 126 V C 2.576 178.610 176.094 -0.099 0.000 1.047 126 V CA 1.050 63.298 62.300 -0.087 0.000 1.035 126 V CB -0.503 31.384 31.823 0.108 0.000 0.658 126 V HN 0.172 nan 8.190 nan 0.000 0.452 127 L N -0.195 120.762 121.223 -0.444 0.000 1.989 127 L HA -0.172 4.170 4.340 0.003 0.000 0.211 127 L C 2.397 179.334 176.870 0.112 0.000 1.071 127 L CA 1.898 56.413 54.840 -0.541 0.000 0.749 127 L CB -0.317 41.239 42.059 -0.837 0.000 0.890 127 L HN 0.118 nan 8.230 nan 0.000 0.431 128 V N -0.618 119.414 119.914 0.197 0.000 2.295 128 V HA -0.285 3.837 4.120 0.003 0.000 0.246 128 V C 2.804 179.056 176.094 0.262 0.000 1.049 128 V CA 1.928 64.413 62.300 0.309 0.000 1.024 128 V CB -0.324 31.671 31.823 0.288 0.000 0.648 128 V HN 0.672 nan 8.190 nan 0.000 0.447 129 S N 0.197 115.972 115.700 0.125 0.000 2.359 129 S HA -0.151 4.321 4.470 0.003 0.000 0.224 129 S C 2.089 176.681 174.600 -0.013 0.000 1.035 129 S CA 1.903 60.135 58.200 0.053 0.000 1.018 129 S CB -0.680 62.479 63.200 -0.068 0.000 0.876 129 S HN 0.643 nan 8.310 nan 0.000 0.448 130 G N -0.377 108.424 108.800 0.002 0.000 2.446 130 G HA2 -0.239 3.723 3.960 0.003 0.000 0.217 130 G HA3 -0.239 3.723 3.960 0.003 0.000 0.217 130 G C 1.277 176.046 174.900 -0.220 0.000 1.168 130 G CA 1.040 46.097 45.100 -0.072 0.000 0.771 130 G HN 0.654 nan 8.290 nan 0.000 0.551 131 Y N 0.732 120.831 120.300 -0.334 0.000 2.081 131 Y HA -0.241 4.311 4.550 0.004 0.000 0.280 131 Y C 2.517 178.141 175.900 -0.461 0.000 1.163 131 Y CA 2.240 59.923 58.100 -0.694 0.000 1.135 131 Y CB -0.347 37.792 38.460 -0.534 0.000 0.970 131 Y HN 0.193 nan 8.280 nan 0.000 0.498 132 F N -1.314 118.480 119.950 -0.261 0.000 2.134 132 F HA -0.195 4.334 4.527 0.003 0.000 0.299 132 F C 2.227 177.880 175.800 -0.244 0.000 1.097 132 F CA 1.500 59.335 58.000 -0.275 0.000 1.264 132 F CB -0.925 38.007 39.000 -0.113 0.000 1.001 132 F HN 0.138 nan 8.300 nan 0.000 0.479 133 F N -0.225 119.570 119.950 -0.259 0.000 2.102 133 F HA -0.219 4.311 4.527 0.004 0.000 0.298 133 F C 1.827 177.431 175.800 -0.326 0.000 1.105 133 F CA 1.495 59.265 58.000 -0.383 0.000 1.239 133 F CB -0.788 37.809 39.000 -0.672 0.000 0.991 133 F HN -0.056 nan 8.300 nan 0.000 0.474 134 W N 0.839 122.112 121.300 -0.044 0.000 2.468 134 W HA -0.085 4.577 4.660 0.003 0.000 0.262 134 W C 2.209 178.584 176.519 -0.241 0.000 1.241 134 W CA 0.444 57.699 57.345 -0.149 0.000 1.232 134 W CB -0.438 29.018 29.460 -0.006 0.000 1.124 134 W HN -0.080 nan 8.180 nan 0.000 0.597 135 K N 0.356 120.698 120.400 -0.096 0.000 2.063 135 K HA -0.175 4.147 4.320 0.003 0.000 0.208 135 K C 1.282 177.824 176.600 -0.096 0.000 1.048 135 K CA 1.427 57.643 56.287 -0.118 0.000 0.928 135 K CB -0.341 32.059 32.500 -0.167 0.000 0.713 135 K HN 0.078 nan 8.250 nan 0.000 0.442 136 N N -0.368 118.244 118.700 -0.145 0.000 2.336 136 N HA 0.042 4.784 4.740 0.003 0.000 0.189 136 N C -0.298 175.153 175.510 -0.097 0.000 1.113 136 N CA 0.474 53.458 53.050 -0.110 0.000 0.858 136 N CB 0.328 38.748 38.487 -0.113 0.000 0.970 136 N HN 0.067 nan 8.380 nan 0.000 0.471 137 M N 0.696 120.210 119.600 -0.143 0.000 2.108 137 M HA 0.209 4.691 4.480 0.003 0.000 0.354 137 M C 1.298 177.503 176.300 -0.158 0.000 1.229 137 M CA -0.218 54.984 55.300 -0.164 0.000 1.081 137 M CB 0.752 33.175 32.600 -0.294 0.000 1.606 137 M HN 0.008 nan 8.290 nan 0.000 0.467 138 K N 3.246 123.663 120.400 0.029 0.000 2.525 138 K HA 0.032 4.354 4.320 0.003 0.000 0.192 138 K C 0.662 177.350 176.600 0.146 0.000 1.029 138 K CA 0.734 57.079 56.287 0.096 0.000 1.029 138 K CB -0.759 31.827 32.500 0.142 0.000 0.814 138 K HN 0.746 nan 8.250 nan 0.000 0.503 139 F N -3.436 116.540 119.950 0.042 0.000 2.775 139 F HA 0.590 5.118 4.527 0.003 0.000 0.313 139 F C 0.173 175.977 175.800 0.007 0.000 1.121 139 F CA -1.477 56.533 58.000 0.017 0.000 1.206 139 F CB -0.483 38.534 39.000 0.028 0.000 1.052 139 F HN -0.063 nan 8.300 nan 0.000 0.524 140 I N 0.696 121.085 120.570 -0.302 0.000 2.404 140 I HA 0.822 4.994 4.170 0.003 0.000 0.293 140 I C 0.476 176.512 176.117 -0.134 0.000 0.992 140 I CA -1.084 60.066 61.300 -0.250 0.000 1.149 140 I CB 0.098 37.919 38.000 -0.299 0.000 1.315 140 I HN 0.358 nan 8.210 nan 0.000 0.446 141 K N 3.814 124.088 120.400 -0.211 0.000 2.472 141 K HA 0.581 4.903 4.320 0.003 0.000 0.280 141 K C 0.268 176.966 176.600 0.162 0.000 1.028 141 K CA 0.365 56.575 56.287 -0.130 0.000 1.045 141 K CB -0.836 31.396 32.500 -0.446 0.000 0.902 141 K HN 2.111 nan 8.250 nan 0.000 0.478 142 K N 4.511 125.025 120.400 0.191 0.000 2.185 142 K HA 0.596 4.918 4.320 0.003 0.000 0.269 142 K C -2.127 174.601 176.600 0.214 0.000 0.987 142 K CA -1.693 54.714 56.287 0.200 0.000 0.865 142 K CB 0.273 32.820 32.500 0.078 0.000 1.090 142 K HN 0.769 nan 8.250 nan 0.000 0.450 143 P HA 0.141 nan 4.420 nan 0.000 0.266 143 P C 0.788 178.035 177.300 -0.088 0.000 1.195 143 P CA 0.146 63.070 63.100 -0.292 0.000 0.768 143 P CB 0.900 32.517 31.700 -0.138 0.000 0.838 144 K N 0.944 121.274 120.400 -0.116 0.000 2.217 144 K HA 0.033 4.355 4.320 0.003 0.000 0.202 144 K C 1.250 177.854 176.600 0.005 0.000 1.051 144 K CA 1.561 57.833 56.287 -0.025 0.000 0.952 144 K CB -0.480 32.010 32.500 -0.016 0.000 0.736 144 K HN 0.840 nan 8.250 nan 0.000 0.453 145 S N -3.776 111.918 115.700 -0.009 0.000 2.615 145 S HA 0.329 4.801 4.470 0.003 0.000 0.269 145 S C 0.351 175.012 174.600 0.101 0.000 1.161 145 S CA -0.205 58.034 58.200 0.065 0.000 0.817 145 S CB 0.151 63.362 63.200 0.019 0.000 1.131 145 S HN 0.451 nan 8.310 nan 0.000 0.467 146 W N 1.346 122.572 121.300 -0.122 0.000 2.358 146 W HA -0.134 4.528 4.660 0.003 0.000 0.303 146 W C 1.052 177.452 176.519 -0.199 0.000 1.208 146 W CA 2.324 59.415 57.345 -0.422 0.000 1.274 146 W CB -0.412 28.743 29.460 -0.508 0.000 1.138 146 W HN 0.899 nan 8.180 nan 0.000 0.515 147 E N 0.527 120.565 120.200 -0.270 0.000 2.085 147 E HA -0.284 4.068 4.350 0.003 0.000 0.194 147 E C 2.004 178.458 176.600 -0.243 0.000 0.994 147 E CA 2.188 58.398 56.400 -0.316 0.000 0.801 147 E CB -0.694 28.923 29.700 -0.139 0.000 0.743 147 E HN 0.479 nan 8.360 nan 0.000 0.453 148 E N -0.604 119.456 120.200 -0.233 0.000 2.047 148 E HA -0.232 4.120 4.350 0.003 0.000 0.191 148 E C 1.969 178.244 176.600 -0.542 0.000 0.987 148 E CA 0.846 57.034 56.400 -0.354 0.000 0.799 148 E CB -0.252 29.199 29.700 -0.414 0.000 0.752 148 E HN 0.377 nan 8.360 nan 0.000 0.449 149 Y N 0.049 120.015 120.300 -0.556 0.000 2.224 149 Y HA -0.250 4.303 4.550 0.004 0.000 0.289 149 Y C 1.915 177.702 175.900 -0.188 0.000 1.146 149 Y CA 1.889 59.801 58.100 -0.312 0.000 1.182 149 Y CB -0.388 38.060 38.460 -0.019 0.000 0.983 149 Y HN 0.183 nan 8.280 nan 0.000 0.524 150 F N 1.030 120.669 119.950 -0.518 0.000 2.065 150 F HA -0.275 4.254 4.527 0.003 0.000 0.298 150 F C 2.366 178.038 175.800 -0.214 0.000 1.112 150 F CA 2.400 60.057 58.000 -0.571 0.000 1.212 150 F CB -0.417 38.069 39.000 -0.857 0.000 0.975 150 F HN 0.069 nan 8.300 nan 0.000 0.476 151 E N -0.324 119.877 120.200 0.001 0.000 2.072 151 E HA -0.191 4.161 4.350 0.003 0.000 0.191 151 E C 2.010 178.693 176.600 0.138 0.000 0.985 151 E CA 1.583 58.026 56.400 0.072 0.000 0.801 151 E CB -0.633 29.124 29.700 0.096 0.000 0.750 151 E HN 0.468 nan 8.360 nan 0.000 0.452 152 W N -0.052 121.200 121.300 -0.081 0.000 2.318 152 W HA -0.185 4.477 4.660 0.003 0.000 0.313 152 W C 2.272 178.709 176.519 -0.137 0.000 1.221 152 W CA 1.012 58.298 57.345 -0.098 0.000 1.266 152 W CB -1.520 27.866 29.460 -0.125 0.000 1.150 152 W HN 0.159 nan 8.180 nan 0.000 0.496 153 F N -0.020 119.841 119.950 -0.150 0.000 2.146 153 F HA -0.213 4.316 4.527 0.003 0.000 0.298 153 F C 2.362 178.138 175.800 -0.039 0.000 1.096 153 F CA 1.884 59.788 58.000 -0.159 0.000 1.275 153 F CB -0.604 38.226 39.000 -0.283 0.000 1.008 153 F HN -0.252 nan 8.300 nan 0.000 0.480 154 C N -0.039 119.319 119.300 0.096 0.000 2.422 154 C HA -0.151 4.311 4.460 0.003 0.000 0.279 154 C C 2.639 177.658 174.990 0.049 0.000 1.305 154 C CA 0.737 59.801 59.018 0.077 0.000 1.757 154 C CB -1.032 26.673 27.740 -0.058 0.000 1.962 154 C HN 0.476 nan 8.230 nan 0.000 0.499 155 Q N -0.077 119.743 119.800 0.033 0.000 2.230 155 Q HA 0.110 4.452 4.340 0.003 0.000 0.202 155 Q C 2.003 178.010 176.000 0.012 0.000 0.963 155 Q CA 1.456 57.275 55.803 0.026 0.000 0.866 155 Q CB -0.525 28.246 28.738 0.056 0.000 0.931 155 Q HN 0.737 nan 8.270 nan 0.000 0.452 156 G N -0.334 108.448 108.800 -0.031 0.000 2.157 156 G HA2 -0.254 3.708 3.960 0.003 0.000 0.239 156 G HA3 -0.254 3.708 3.960 0.003 0.000 0.239 156 G C 0.461 175.332 174.900 -0.048 0.000 0.982 156 G CA 0.655 45.720 45.100 -0.059 0.000 0.650 156 G HN 0.432 nan 8.290 nan 0.000 0.527 157 T N -0.917 113.612 114.554 -0.040 0.000 3.419 157 T HA 0.599 4.951 4.350 0.003 0.000 0.228 157 T C 0.509 175.088 174.700 -0.202 0.000 0.939 157 T CA 0.199 62.272 62.100 -0.044 0.000 0.992 157 T CB 0.148 68.997 68.868 -0.032 0.000 1.186 157 T HN 1.524 nan 8.240 nan 0.000 0.612 158 V N -1.934 117.820 119.914 -0.267 0.000 3.126 158 V HA 0.608 4.730 4.120 0.003 0.000 0.314 158 V C 0.338 176.044 176.094 -0.647 0.000 1.138 158 V CA -1.958 60.130 62.300 -0.354 0.000 1.034 158 V CB 1.291 33.080 31.823 -0.058 0.000 1.075 158 V HN 0.376 nan 8.190 nan 0.000 0.442 159 L N 1.903 122.639 121.223 -0.812 0.000 2.720 159 L HA -0.019 4.323 4.340 0.003 0.000 0.289 159 L C 0.475 177.045 176.870 -0.500 0.000 1.232 159 L CA 1.002 55.328 54.840 -0.857 0.000 0.915 159 L CB -1.035 40.623 42.059 -0.668 0.000 1.184 159 L HN 0.924 nan 8.230 nan 0.000 0.491 160 Y N 0.567 120.419 120.300 -0.747 0.000 4.936 160 Y HA -0.254 4.297 4.550 0.003 0.000 0.260 160 Y C 1.302 177.120 175.900 -0.136 0.000 0.928 160 Y CA 1.225 59.027 58.100 -0.498 0.000 1.869 160 Y CB -1.775 36.452 38.460 -0.388 0.000 1.344 160 Y HN 1.041 nan 8.280 nan 0.000 0.521 161 G N -0.095 108.654 108.800 -0.085 0.000 2.584 161 G HA2 -0.163 3.799 3.960 0.003 0.000 0.229 161 G HA3 -0.163 3.799 3.960 0.003 0.000 0.229 161 G C -0.135 174.855 174.900 0.151 0.000 1.320 161 G CA -0.182 44.936 45.100 0.030 0.000 0.891 161 G HN 1.132 nan 8.290 nan 0.000 0.573 162 S N -0.557 115.199 115.700 0.093 0.000 2.548 162 S HA 0.325 4.797 4.470 0.003 0.000 0.277 162 S C 0.987 175.505 174.600 -0.137 0.000 1.315 162 S CA 0.902 59.100 58.200 -0.004 0.000 1.050 162 S CB 0.616 63.879 63.200 0.105 0.000 0.918 162 S HN 1.155 nan 8.310 nan 0.000 0.497 163 W N 5.421 126.234 121.300 -0.812 0.000 2.358 163 W HA -0.084 4.578 4.660 0.003 0.000 0.303 163 W C 1.120 177.356 176.519 -0.471 0.000 1.208 163 W CA 1.245 57.936 57.345 -1.091 0.000 1.274 163 W CB -0.420 28.311 29.460 -1.215 0.000 1.138 163 W HN 0.883 nan 8.180 nan 0.000 0.515 164 F N 1.101 121.177 119.950 0.210 0.000 2.095 164 F HA -0.268 4.261 4.527 0.004 0.000 0.298 164 F C 2.339 178.231 175.800 0.155 0.000 1.104 164 F CA 1.835 59.962 58.000 0.213 0.000 1.232 164 F CB -1.100 38.000 39.000 0.166 0.000 0.987 164 F HN -0.180 nan 8.300 nan 0.000 0.475 165 D N -1.137 119.420 120.400 0.263 0.000 2.084 165 D HA -0.203 4.439 4.640 0.003 0.000 0.194 165 D C 2.215 178.613 176.300 0.164 0.000 0.990 165 D CA 1.386 55.500 54.000 0.191 0.000 0.826 165 D CB -0.925 39.951 40.800 0.125 0.000 0.971 165 D HN 0.283 nan 8.370 nan 0.000 0.453 166 H N 0.932 120.040 119.070 0.063 0.000 2.321 166 H HA -0.143 4.415 4.556 0.004 0.000 0.295 166 H C 2.145 177.580 175.328 0.178 0.000 1.102 166 H CA 1.157 57.310 56.048 0.174 0.000 1.266 166 H CB -0.132 29.736 29.762 0.177 0.000 1.363 166 H HN 0.070 nan 8.280 nan 0.000 0.492 167 I N 0.203 120.798 120.570 0.041 0.000 2.142 167 I HA -0.266 3.906 4.170 0.003 0.000 0.240 167 I C 2.394 178.484 176.117 -0.045 0.000 1.078 167 I CA 1.367 62.610 61.300 -0.095 0.000 1.343 167 I CB -1.396 36.300 38.000 -0.506 0.000 1.046 167 I HN 0.336 nan 8.210 nan 0.000 0.405 168 H N 0.494 119.568 119.070 0.005 0.000 2.321 168 H HA -0.166 4.392 4.556 0.003 0.000 0.295 168 H C 2.295 177.596 175.328 -0.045 0.000 1.102 168 H CA 1.990 58.038 56.048 0.000 0.000 1.266 168 H CB -0.512 29.252 29.762 0.004 0.000 1.363 168 H HN 0.412 nan 8.280 nan 0.000 0.492 169 G N -1.407 107.421 108.800 0.046 0.000 2.421 169 G HA2 -0.203 3.759 3.960 0.003 0.000 0.217 169 G HA3 -0.203 3.759 3.960 0.003 0.000 0.217 169 G C 1.053 175.806 174.900 -0.245 0.000 1.143 169 G CA 0.472 45.493 45.100 -0.131 0.000 0.784 169 G HN 0.435 nan 8.290 nan 0.000 0.541 170 W N -0.210 121.031 121.300 -0.099 0.000 2.704 170 W HA 0.283 4.945 4.660 0.004 0.000 0.266 170 W C 2.549 178.854 176.519 -0.356 0.000 1.266 170 W CA -0.377 56.863 57.345 -0.175 0.000 1.377 170 W CB 0.157 29.530 29.460 -0.144 0.000 1.082 170 W HN -0.023 nan 8.180 nan 0.000 0.608 171 M N 0.344 119.887 119.600 -0.095 0.000 2.202 171 M HA -0.094 4.388 4.480 0.003 0.000 0.262 171 M C -0.923 175.248 176.300 -0.216 0.000 1.063 171 M CA 1.398 56.591 55.300 -0.178 0.000 1.097 171 M CB -2.502 30.024 32.600 -0.124 0.000 1.382 171 M HN -0.181 nan 8.290 nan 0.000 0.413 172 P HA -0.133 nan 4.420 nan 0.000 0.220 172 P C 1.573 178.746 177.300 -0.212 0.000 1.144 172 P CA 1.051 64.062 63.100 -0.147 0.000 0.800 172 P CB -0.219 31.414 31.700 -0.111 0.000 0.772 173 M N -1.079 118.282 119.600 -0.398 0.000 2.476 173 M HA -0.045 4.437 4.480 0.003 0.000 0.262 173 M C 1.912 177.809 176.300 -0.671 0.000 1.079 173 M CA 1.141 56.085 55.300 -0.594 0.000 1.104 173 M CB -0.968 31.056 32.600 -0.960 0.000 1.409 173 M HN 0.079 nan 8.290 nan 0.000 0.467 174 R N 0.057 120.240 120.500 -0.528 0.000 2.341 174 R HA -0.077 4.265 4.340 0.003 0.000 0.213 174 R C 0.558 176.877 176.300 0.031 0.000 1.082 174 R CA 0.941 56.999 56.100 -0.069 0.000 1.017 174 R CB -0.267 30.032 30.300 -0.001 0.000 0.860 174 R HN 0.207 nan 8.270 nan 0.000 0.473 175 E N 0.885 121.071 120.200 -0.023 0.000 2.501 175 E HA 0.130 4.482 4.350 0.003 0.000 0.200 175 E C -0.504 176.129 176.600 0.055 0.000 1.016 175 E CA 0.115 56.528 56.400 0.021 0.000 0.921 175 E CB 0.498 30.196 29.700 -0.004 0.000 1.034 175 E HN 0.285 nan 8.360 nan 0.000 0.468 176 E N 0.491 120.744 120.200 0.088 0.000 2.242 176 E HA 0.060 4.412 4.350 0.003 0.000 0.275 176 E C 0.814 177.547 176.600 0.221 0.000 1.002 176 E CA -0.295 56.191 56.400 0.142 0.000 0.841 176 E CB 1.937 31.738 29.700 0.168 0.000 1.109 176 E HN -0.259 nan 8.360 nan 0.000 0.394 177 K N 1.910 122.424 120.400 0.190 0.000 2.211 177 K HA -0.072 4.250 4.320 0.003 0.000 0.203 177 K C 0.927 177.722 176.600 0.325 0.000 1.050 177 K CA 1.332 57.745 56.287 0.210 0.000 0.945 177 K CB -0.311 32.264 32.500 0.126 0.000 0.732 177 K HN 0.548 nan 8.250 nan 0.000 0.451 178 N N -0.324 118.579 118.700 0.339 0.000 2.295 178 N HA 0.054 4.797 4.740 0.003 0.000 0.221 178 N C -0.546 175.367 175.510 0.673 0.000 1.129 178 N CA -0.309 52.992 53.050 0.418 0.000 0.836 178 N CB -0.356 38.291 38.487 0.267 0.000 1.040 178 N HN 0.300 nan 8.380 nan 0.000 0.494 179 F N 0.917 121.120 119.950 0.423 0.000 2.460 179 F HA 0.495 5.024 4.527 0.004 0.000 0.341 179 F C -1.204 174.484 175.800 -0.187 0.000 1.130 179 F CA -1.352 56.754 58.000 0.178 0.000 0.962 179 F CB 1.264 40.360 39.000 0.160 0.000 1.171 179 F HN -0.104 nan 8.300 nan 0.000 0.436 180 L N 7.361 127.978 121.223 -1.010 0.000 2.296 180 L HA 0.563 4.905 4.340 0.003 0.000 0.286 180 L C -1.642 174.722 176.870 -0.844 0.000 1.023 180 L CA -0.748 53.439 54.840 -1.089 0.000 0.812 180 L CB 1.360 42.397 42.059 -1.703 0.000 1.223 180 L HN 0.652 nan 8.230 nan 0.000 0.421 181 L N 6.339 127.291 121.223 -0.452 0.000 2.255 181 L HA 0.546 4.888 4.340 0.003 0.000 0.289 181 L C -1.143 175.634 176.870 -0.154 0.000 1.046 181 L CA 0.172 54.865 54.840 -0.244 0.000 0.816 181 L CB 0.547 42.608 42.059 0.004 0.000 1.197 181 L HN 0.568 nan 8.230 nan 0.000 0.427 182 L N 3.630 124.787 121.223 -0.110 0.000 2.330 182 L HA 0.679 5.021 4.340 0.003 0.000 0.271 182 L C 0.022 176.936 176.870 0.074 0.000 1.013 182 L CA -0.725 54.079 54.840 -0.060 0.000 0.816 182 L CB 2.091 44.075 42.059 -0.126 0.000 1.287 182 L HN 0.686 nan 8.230 nan 0.000 0.435 183 S N -0.194 115.569 115.700 0.106 0.000 2.473 183 S HA 0.238 4.710 4.470 0.003 0.000 0.307 183 S C 0.642 175.386 174.600 0.240 0.000 1.094 183 S CA -0.656 57.698 58.200 0.257 0.000 1.070 183 S CB 1.105 64.504 63.200 0.331 0.000 1.019 183 S HN 0.652 nan 8.310 nan 0.000 0.480 184 Y N 3.292 123.702 120.300 0.183 0.000 2.096 184 Y HA -0.305 4.247 4.550 0.003 0.000 0.278 184 Y C 1.942 177.964 175.900 0.203 0.000 1.192 184 Y CA 2.655 60.864 58.100 0.180 0.000 1.143 184 Y CB -0.364 38.229 38.460 0.221 0.000 0.963 184 Y HN 0.847 nan 8.280 nan 0.000 0.505 185 E N 0.165 120.661 120.200 0.493 0.000 2.097 185 E HA -0.275 4.077 4.350 0.003 0.000 0.196 185 E C 2.066 178.775 176.600 0.181 0.000 1.000 185 E CA 1.966 58.591 56.400 0.374 0.000 0.804 185 E CB -0.352 29.609 29.700 0.434 0.000 0.740 185 E HN 0.856 nan 8.360 nan 0.000 0.454 186 E N 0.209 120.487 120.200 0.130 0.000 2.216 186 E HA -0.133 4.219 4.350 0.003 0.000 0.192 186 E C 1.973 178.558 176.600 -0.025 0.000 0.988 186 E CA 0.542 56.972 56.400 0.050 0.000 0.834 186 E CB -0.145 29.574 29.700 0.031 0.000 0.772 186 E HN 0.226 nan 8.360 nan 0.000 0.479 187 L N 1.193 122.359 121.223 -0.096 0.000 2.131 187 L HA 0.024 4.367 4.340 0.003 0.000 0.206 187 L C 2.305 179.067 176.870 -0.181 0.000 1.087 187 L CA 1.660 56.336 54.840 -0.274 0.000 0.767 187 L CB -0.243 41.501 42.059 -0.525 0.000 0.917 187 L HN -0.013 nan 8.230 nan 0.000 0.441 188 K N -0.593 119.783 120.400 -0.039 0.000 2.062 188 K HA -0.197 4.125 4.320 0.003 0.000 0.205 188 K C 2.197 178.859 176.600 0.104 0.000 1.051 188 K CA 1.663 58.046 56.287 0.160 0.000 0.941 188 K CB -0.152 32.380 32.500 0.054 0.000 0.719 188 K HN 0.443 nan 8.250 nan 0.000 0.440 189 Q N 0.249 120.087 119.800 0.064 0.000 2.096 189 Q HA -0.050 4.292 4.340 0.003 0.000 0.197 189 Q C -0.381 175.642 176.000 0.037 0.000 0.964 189 Q CA 1.487 57.324 55.803 0.057 0.000 0.838 189 Q CB 0.349 29.127 28.738 0.066 0.000 0.906 189 Q HN 0.163 nan 8.270 nan 0.000 0.444 190 D N -0.823 119.588 120.400 0.019 0.000 2.363 190 D HA 0.161 4.803 4.640 0.003 0.000 0.258 190 D C -0.239 176.051 176.300 -0.017 0.000 1.259 190 D CA -0.047 53.958 54.000 0.007 0.000 0.921 190 D CB 1.045 41.847 40.800 0.003 0.000 1.201 190 D HN 0.149 nan 8.370 nan 0.000 0.524 191 T N 0.752 115.304 114.554 -0.003 0.000 2.720 191 T HA -0.077 4.275 4.350 0.003 0.000 0.268 191 T C 1.812 176.481 174.700 -0.051 0.000 1.037 191 T CA 1.471 63.546 62.100 -0.041 0.000 1.144 191 T CB 0.008 68.906 68.868 0.050 0.000 0.864 191 T HN 0.489 nan 8.240 nan 0.000 0.444 192 G N 1.202 109.993 108.800 -0.016 0.000 2.404 192 G HA2 -0.176 3.786 3.960 0.003 0.000 0.215 192 G HA3 -0.176 3.786 3.960 0.003 0.000 0.215 192 G C 1.938 176.823 174.900 -0.025 0.000 1.174 192 G CA 1.213 46.304 45.100 -0.016 0.000 0.780 192 G HN 0.611 nan 8.290 nan 0.000 0.537 193 R N 0.101 120.588 120.500 -0.021 0.000 2.127 193 R HA -0.025 4.317 4.340 0.003 0.000 0.238 193 R C 2.554 178.830 176.300 -0.039 0.000 1.134 193 R CA 2.347 58.433 56.100 -0.023 0.000 0.975 193 R CB -1.749 28.542 30.300 -0.015 0.000 0.865 193 R HN 0.404 nan 8.270 nan 0.000 0.447 194 T N 0.423 114.940 114.554 -0.063 0.000 2.851 194 T HA 0.097 4.449 4.350 0.003 0.000 0.262 194 T C 2.063 176.704 174.700 -0.099 0.000 1.043 194 T CA 1.160 63.204 62.100 -0.094 0.000 1.140 194 T CB -0.162 68.620 68.868 -0.144 0.000 0.872 194 T HN 0.386 nan 8.240 nan 0.000 0.446 195 I N 1.196 121.709 120.570 -0.095 0.000 2.286 195 I HA -0.167 4.005 4.170 0.003 0.000 0.248 195 I C 2.648 178.741 176.117 -0.041 0.000 1.115 195 I CA 1.312 62.565 61.300 -0.078 0.000 1.392 195 I CB -0.322 37.639 38.000 -0.065 0.000 1.065 195 I HN 0.322 nan 8.210 nan 0.000 0.418 196 E N 0.650 120.832 120.200 -0.030 0.000 2.058 196 E HA -0.319 4.033 4.350 0.003 0.000 0.194 196 E C 2.131 178.728 176.600 -0.004 0.000 0.997 196 E CA 1.410 57.803 56.400 -0.012 0.000 0.801 196 E CB -0.139 29.555 29.700 -0.010 0.000 0.746 196 E HN 0.370 nan 8.360 nan 0.000 0.450 197 K N 0.713 121.102 120.400 -0.017 0.000 2.147 197 K HA -0.144 4.178 4.320 0.003 0.000 0.205 197 K C 1.944 178.555 176.600 0.018 0.000 1.049 197 K CA 0.809 57.090 56.287 -0.010 0.000 0.936 197 K CB 0.014 32.488 32.500 -0.042 0.000 0.722 197 K HN 0.003 nan 8.250 nan 0.000 0.446 198 I N 0.407 120.978 120.570 0.002 0.000 2.233 198 I HA -0.317 3.855 4.170 0.003 0.000 0.243 198 I C 2.266 178.446 176.117 0.104 0.000 1.093 198 I CA 0.805 62.139 61.300 0.057 0.000 1.380 198 I CB -0.284 37.709 38.000 -0.010 0.000 1.067 198 I HN 0.250 nan 8.210 nan 0.000 0.413 199 C N 0.211 119.538 119.300 0.045 0.000 2.385 199 C HA -0.247 4.215 4.460 0.003 0.000 0.275 199 C C 2.837 177.853 174.990 0.043 0.000 1.207 199 C CA 1.115 60.153 59.018 0.033 0.000 1.760 199 C CB -1.335 26.414 27.740 0.015 0.000 2.051 199 C HN 0.535 nan 8.230 nan 0.000 0.467 200 Q N -0.792 119.044 119.800 0.060 0.000 2.119 200 Q HA -0.174 4.168 4.340 0.003 0.000 0.201 200 Q C 2.006 178.065 176.000 0.098 0.000 0.972 200 Q CA 1.656 57.496 55.803 0.062 0.000 0.847 200 Q CB -0.331 28.443 28.738 0.060 0.000 0.903 200 Q HN 0.810 nan 8.270 nan 0.000 0.433 201 F N 0.582 120.518 119.950 -0.022 0.000 2.206 201 F HA -0.041 4.488 4.527 0.003 0.000 0.298 201 F C 1.420 177.211 175.800 -0.016 0.000 1.090 201 F CA 0.992 58.980 58.000 -0.020 0.000 1.323 201 F CB 0.107 39.085 39.000 -0.037 0.000 1.028 201 F HN -0.068 nan 8.300 nan 0.000 0.492 202 L N 0.213 121.359 121.223 -0.128 0.000 2.599 202 L HA 0.217 4.559 4.340 0.003 0.000 0.230 202 L C 1.542 178.326 176.870 -0.143 0.000 1.141 202 L CA 0.579 55.285 54.840 -0.224 0.000 0.877 202 L CB -1.093 40.920 42.059 -0.076 0.000 1.009 202 L HN 0.433 nan 8.230 nan 0.000 0.447 203 G N 0.947 109.691 108.800 -0.093 0.000 2.249 203 G HA2 -0.296 3.666 3.960 0.003 0.000 0.273 203 G HA3 -0.296 3.666 3.960 0.003 0.000 0.273 203 G C 0.020 174.899 174.900 -0.034 0.000 1.036 203 G CA 0.342 45.408 45.100 -0.057 0.000 0.824 203 G HN 0.289 nan 8.290 nan 0.000 0.504 204 K N 0.217 120.605 120.400 -0.021 0.000 2.208 204 K HA 0.788 5.110 4.320 0.003 0.000 0.247 204 K C 0.400 176.998 176.600 -0.003 0.000 0.953 204 K CA 0.100 56.381 56.287 -0.010 0.000 0.837 204 K CB 1.628 34.127 32.500 -0.002 0.000 1.131 204 K HN 0.333 nan 8.250 nan 0.000 0.431 205 T N -0.450 114.102 114.554 -0.004 0.000 2.863 205 T HA 0.702 5.054 4.350 0.003 0.000 0.285 205 T C -0.500 174.199 174.700 -0.002 0.000 1.009 205 T CA -0.953 61.146 62.100 -0.002 0.000 0.989 205 T CB 0.621 69.487 68.868 -0.003 0.000 1.004 205 T HN 0.252 nan 8.240 nan 0.000 0.455 206 L N 1.349 122.572 121.223 0.000 0.000 2.342 206 L HA 0.612 4.954 4.340 0.003 0.000 0.271 206 L C 0.473 177.344 176.870 0.001 0.000 1.008 206 L CA -1.170 53.670 54.840 0.001 0.000 0.818 206 L CB 2.105 44.166 42.059 0.003 0.000 1.296 206 L HN 0.630 nan 8.230 nan 0.000 0.427 207 E N 1.173 121.374 120.200 0.001 0.000 2.349 207 E HA 0.125 4.477 4.350 0.003 0.000 0.265 207 E C -1.780 174.822 176.600 0.004 0.000 1.064 207 E CA -1.309 55.092 56.400 0.002 0.000 0.886 207 E CB 1.296 30.997 29.700 0.001 0.000 1.036 207 E HN 0.498 nan 8.360 nan 0.000 0.413 208 P HA -0.221 nan 4.420 nan 0.000 0.216 208 P C 1.408 178.712 177.300 0.006 0.000 1.154 208 P CA 2.265 65.367 63.100 0.005 0.000 0.865 208 P CB 0.149 31.852 31.700 0.004 0.000 0.789 209 E N 0.161 120.365 120.200 0.006 0.000 2.274 209 E HA -0.203 4.149 4.350 0.003 0.000 0.194 209 E C 1.786 178.392 176.600 0.010 0.000 0.996 209 E CA 1.237 57.642 56.400 0.007 0.000 0.840 209 E CB -1.219 28.484 29.700 0.006 0.000 0.772 209 E HN 0.486 nan 8.360 nan 0.000 0.491 210 E N -0.312 119.893 120.200 0.010 0.000 2.046 210 E HA 0.027 4.379 4.350 0.003 0.000 0.190 210 E C 2.265 178.874 176.600 0.015 0.000 0.982 210 E CA 0.775 57.183 56.400 0.013 0.000 0.800 210 E CB -0.134 29.572 29.700 0.010 0.000 0.756 210 E HN 0.448 nan 8.360 nan 0.000 0.449 211 L N 1.649 122.879 121.223 0.012 0.000 2.043 211 L HA -0.261 4.081 4.340 0.003 0.000 0.212 211 L C 1.827 178.707 176.870 0.017 0.000 1.075 211 L CA 1.321 56.168 54.840 0.012 0.000 0.752 211 L CB -0.179 41.885 42.059 0.007 0.000 0.891 211 L HN 0.123 nan 8.230 nan 0.000 0.432 212 N N -0.451 118.259 118.700 0.016 0.000 2.188 212 N HA -0.151 4.591 4.740 0.003 0.000 0.184 212 N C 1.867 177.392 175.510 0.024 0.000 1.018 212 N CA 1.204 54.266 53.050 0.019 0.000 0.858 212 N CB -0.339 38.157 38.487 0.015 0.000 0.989 212 N HN 0.352 nan 8.380 nan 0.000 0.426 213 L N 0.537 121.773 121.223 0.022 0.000 2.046 213 L HA -0.100 4.242 4.340 0.003 0.000 0.208 213 L C 2.056 178.948 176.870 0.035 0.000 1.077 213 L CA 0.906 55.761 54.840 0.025 0.000 0.747 213 L CB -0.283 41.790 42.059 0.024 0.000 0.896 213 L HN 0.089 nan 8.230 nan 0.000 0.432 214 I N -0.623 119.969 120.570 0.037 0.000 2.202 214 I HA -0.310 3.862 4.170 0.003 0.000 0.242 214 I C 2.366 178.520 176.117 0.061 0.000 1.091 214 I CA 1.209 62.537 61.300 0.046 0.000 1.368 214 I CB -0.257 37.763 38.000 0.032 0.000 1.058 214 I HN 0.152 nan 8.210 nan 0.000 0.410 215 L N 0.709 121.965 121.223 0.054 0.000 2.051 215 L HA -0.300 4.042 4.340 0.003 0.000 0.214 215 L C 2.616 179.531 176.870 0.076 0.000 1.076 215 L CA 1.762 56.646 54.840 0.073 0.000 0.758 215 L CB -0.711 41.380 42.059 0.053 0.000 0.890 215 L HN 0.264 nan 8.230 nan 0.000 0.433 216 K N -0.051 120.381 120.400 0.053 0.000 2.057 216 K HA -0.147 4.175 4.320 0.003 0.000 0.206 216 K C 1.630 178.258 176.600 0.047 0.000 1.050 216 K CA 1.583 57.896 56.287 0.044 0.000 0.935 216 K CB 0.074 32.591 32.500 0.028 0.000 0.715 216 K HN 0.302 nan 8.250 nan 0.000 0.439 217 N N -0.099 118.632 118.700 0.053 0.000 2.299 217 N HA -0.027 4.715 4.740 0.003 0.000 0.187 217 N C 0.783 176.334 175.510 0.068 0.000 1.099 217 N CA 0.804 53.882 53.050 0.047 0.000 0.867 217 N CB 0.986 39.496 38.487 0.040 0.000 0.974 217 N HN 0.262 nan 8.380 nan 0.000 0.477 218 S N -0.565 115.202 115.700 0.112 0.000 2.557 218 S HA 0.087 4.559 4.470 0.003 0.000 0.223 218 S C 0.698 175.421 174.600 0.204 0.000 0.969 218 S CA -0.664 57.648 58.200 0.186 0.000 0.927 218 S CB -0.181 63.170 63.200 0.252 0.000 0.806 218 S HN 0.167 nan 8.310 nan 0.000 0.489 219 S N 1.000 116.769 115.700 0.114 0.000 2.566 219 S HA 0.200 4.672 4.470 0.003 0.000 0.280 219 S C 0.697 175.282 174.600 -0.025 0.000 1.343 219 S CA -0.581 57.657 58.200 0.064 0.000 1.036 219 S CB -0.155 63.078 63.200 0.054 0.000 0.866 219 S HN 0.368 nan 8.310 nan 0.000 0.526 220 F N 2.134 121.941 119.950 -0.238 0.000 2.120 220 F HA -0.182 4.348 4.527 0.004 0.000 0.300 220 F C 2.569 178.279 175.800 -0.148 0.000 1.095 220 F CA 2.369 60.206 58.000 -0.272 0.000 1.249 220 F CB -0.479 38.340 39.000 -0.302 0.000 0.995 220 F HN 0.778 nan 8.300 nan 0.000 0.480 221 Q N 0.350 120.158 119.800 0.014 0.000 2.046 221 Q HA -0.129 4.213 4.340 0.003 0.000 0.200 221 Q C 2.223 178.165 176.000 -0.096 0.000 0.975 221 Q CA 2.309 58.084 55.803 -0.046 0.000 0.836 221 Q CB -0.507 28.256 28.738 0.041 0.000 0.896 221 Q HN 0.407 nan 8.270 nan 0.000 0.428 222 S N -0.058 115.607 115.700 -0.058 0.000 2.374 222 S HA -0.194 4.278 4.470 0.003 0.000 0.227 222 S C 1.900 176.449 174.600 -0.084 0.000 1.037 222 S CA 1.669 59.840 58.200 -0.049 0.000 1.024 222 S CB -0.312 62.880 63.200 -0.013 0.000 0.861 222 S HN 0.414 nan 8.310 nan 0.000 0.456 223 M N 0.870 120.391 119.600 -0.131 0.000 2.132 223 M HA -0.073 4.409 4.480 0.003 0.000 0.263 223 M C 2.382 178.552 176.300 -0.217 0.000 1.065 223 M CA 1.235 56.440 55.300 -0.158 0.000 1.122 223 M CB -0.341 32.145 32.600 -0.189 0.000 1.365 223 M HN 0.199 nan 8.290 nan 0.000 0.411 224 K N 0.450 120.637 120.400 -0.356 0.000 2.152 224 K HA -0.168 4.154 4.320 0.003 0.000 0.206 224 K C 1.338 177.837 176.600 -0.168 0.000 1.048 224 K CA 1.237 57.319 56.287 -0.343 0.000 0.933 224 K CB 0.128 32.345 32.500 -0.471 0.000 0.721 224 K HN 0.385 nan 8.250 nan 0.000 0.447 225 E N 0.163 120.286 120.200 -0.128 0.000 2.474 225 E HA -0.046 4.306 4.350 0.003 0.000 0.194 225 E C -0.041 176.529 176.600 -0.050 0.000 1.041 225 E CA -0.053 56.305 56.400 -0.071 0.000 0.874 225 E CB 0.085 29.751 29.700 -0.056 0.000 0.914 225 E HN 0.154 nan 8.360 nan 0.000 0.498 226 N N 2.118 120.784 118.700 -0.056 0.000 2.406 226 N HA 0.007 4.749 4.740 0.003 0.000 0.251 226 N C 0.685 176.184 175.510 -0.019 0.000 1.069 226 N CA 0.109 53.137 53.050 -0.037 0.000 0.947 226 N CB 0.714 39.179 38.487 -0.037 0.000 1.111 226 N HN -0.100 nan 8.380 nan 0.000 0.497 227 K N 2.824 123.218 120.400 -0.010 0.000 2.211 227 K HA -0.098 4.224 4.320 0.003 0.000 0.204 227 K C 1.290 177.895 176.600 0.008 0.000 1.047 227 K CA 0.997 57.292 56.287 0.014 0.000 0.935 227 K CB 0.047 32.555 32.500 0.013 0.000 0.728 227 K HN 0.585 nan 8.250 nan 0.000 0.452 228 M N 0.057 119.632 119.600 -0.040 0.000 2.254 228 M HA -0.042 4.440 4.480 0.003 0.000 0.265 228 M C 1.825 178.067 176.300 -0.096 0.000 1.066 228 M CA 1.424 56.652 55.300 -0.120 0.000 1.123 228 M CB -0.476 32.048 32.600 -0.125 0.000 1.388 228 M HN -0.077 nan 8.290 nan 0.000 0.425 229 S N 1.153 116.846 115.700 -0.013 0.000 2.503 229 S HA 0.003 4.475 4.470 0.003 0.000 0.215 229 S C 1.205 175.864 174.600 0.098 0.000 1.003 229 S CA 0.406 58.627 58.200 0.034 0.000 0.910 229 S CB -0.161 63.035 63.200 -0.007 0.000 0.790 229 S HN 0.564 nan 8.310 nan 0.000 0.514 230 N N -0.113 118.655 118.700 0.113 0.000 2.280 230 N HA 0.022 4.764 4.740 0.003 0.000 0.192 230 N C -0.340 175.345 175.510 0.293 0.000 1.109 230 N CA -0.155 52.950 53.050 0.092 0.000 0.855 230 N CB -0.446 38.045 38.487 0.006 0.000 0.974 230 N HN 0.133 nan 8.380 nan 0.000 0.482 231 Y N -0.450 119.990 120.300 0.232 0.000 4.841 231 Y HA -0.284 4.267 4.550 0.003 0.000 0.242 231 Y C 1.684 177.743 175.900 0.265 0.000 1.002 231 Y CA 0.168 58.484 58.100 0.361 0.000 2.011 231 Y CB -2.493 36.176 38.460 0.347 0.000 1.554 231 Y HN 0.435 nan 8.280 nan 0.000 0.618 232 S N -1.102 114.792 115.700 0.324 0.000 2.515 232 S HA 0.021 4.493 4.470 0.003 0.000 0.231 232 S C 1.630 176.357 174.600 0.211 0.000 0.987 232 S CA 0.899 59.227 58.200 0.212 0.000 0.936 232 S CB -0.221 63.061 63.200 0.137 0.000 0.766 232 S HN 0.545 nan 8.310 nan 0.000 0.528 233 L N 1.136 122.534 121.223 0.291 0.000 2.492 233 L HA 0.263 4.605 4.340 0.003 0.000 0.223 233 L C 1.385 178.442 176.870 0.311 0.000 1.132 233 L CA 0.188 55.213 54.840 0.308 0.000 0.850 233 L CB -0.831 41.440 42.059 0.354 0.000 0.966 233 L HN 0.453 nan 8.230 nan 0.000 0.454 234 L N 0.173 121.536 121.223 0.233 0.000 2.462 234 L HA 0.215 4.557 4.340 0.003 0.000 0.272 234 L C 1.045 177.982 176.870 0.111 0.000 1.166 234 L CA 0.164 55.002 54.840 -0.004 0.000 0.880 234 L CB -0.374 41.581 42.059 -0.173 0.000 1.142 234 L HN 0.112 nan 8.230 nan 0.000 0.473 235 S N 1.772 117.569 115.700 0.161 0.000 2.559 235 S HA 0.272 4.744 4.470 0.003 0.000 0.282 235 S C 1.851 176.565 174.600 0.191 0.000 1.336 235 S CA 0.320 58.642 58.200 0.203 0.000 1.037 235 S CB 0.827 64.173 63.200 0.243 0.000 0.853 235 S HN 1.724 nan 8.310 nan 0.000 0.523 236 V N 0.969 120.957 119.914 0.123 0.000 2.982 236 V HA -0.113 4.009 4.120 0.003 0.000 0.265 236 V C 1.853 177.990 176.094 0.071 0.000 1.122 236 V CA 2.572 64.928 62.300 0.094 0.000 1.143 236 V CB -1.770 30.092 31.823 0.064 0.000 0.726 236 V HN 1.005 nan 8.190 nan 0.000 0.507 237 D N -2.564 117.863 120.400 0.045 0.000 2.336 237 D HA 0.166 4.808 4.640 0.003 0.000 0.229 237 D C 1.422 177.592 176.300 -0.218 0.000 1.061 237 D CA 0.827 54.771 54.000 -0.094 0.000 0.875 237 D CB -0.322 40.373 40.800 -0.175 0.000 0.904 237 D HN 0.764 nan 8.370 nan 0.000 0.525 238 Y N -1.192 119.145 120.300 0.060 0.000 2.572 238 Y HA 0.245 4.796 4.550 0.003 0.000 0.274 238 Y C 0.673 176.724 175.900 0.251 0.000 1.135 238 Y CA 0.016 58.213 58.100 0.162 0.000 1.230 238 Y CB 1.772 40.283 38.460 0.086 0.000 1.293 238 Y HN 0.234 nan 8.280 nan 0.000 0.501 239 V N -1.836 118.243 119.914 0.275 0.000 2.709 239 V HA 0.886 5.008 4.120 0.003 0.000 0.308 239 V C -0.229 175.922 176.094 0.095 0.000 1.062 239 V CA -1.682 60.715 62.300 0.162 0.000 0.901 239 V CB 0.631 32.530 31.823 0.126 0.000 1.003 239 V HN -0.033 nan 8.190 nan 0.000 0.425 240 V N 2.007 121.954 119.914 0.055 0.000 2.811 240 V HA 0.493 4.615 4.120 0.003 0.000 0.302 240 V C 0.816 176.927 176.094 0.028 0.000 1.063 240 V CA 1.091 63.412 62.300 0.034 0.000 1.088 240 V CB 0.156 31.989 31.823 0.016 0.000 0.982 240 V HN 1.353 nan 8.190 nan 0.000 0.485 241 D N 1.741 122.159 120.400 0.029 0.000 3.740 241 D HA -0.237 4.405 4.640 0.003 0.000 0.147 241 D C 0.289 176.615 176.300 0.044 0.000 0.885 241 D CA 2.124 56.141 54.000 0.030 0.000 1.051 241 D CB -0.839 39.971 40.800 0.017 0.000 0.480 241 D HN 1.117 nan 8.370 nan 0.000 0.469 242 K N 0.049 120.473 120.400 0.041 0.000 2.439 242 K HA 0.722 5.044 4.320 0.003 0.000 0.260 242 K C 0.552 177.190 176.600 0.063 0.000 1.032 242 K CA 0.310 56.636 56.287 0.064 0.000 0.882 242 K CB 1.564 34.103 32.500 0.065 0.000 1.420 242 K HN 1.058 nan 8.250 nan 0.000 0.455 243 A N 0.456 123.349 122.820 0.122 0.000 5.318 243 A HA -0.261 4.061 4.320 0.003 0.000 0.329 243 A C -0.560 177.069 177.584 0.076 0.000 1.789 243 A CA 1.397 53.535 52.037 0.168 0.000 0.711 243 A CB -1.288 17.785 19.000 0.122 0.000 1.398 243 A HN 0.504 nan 8.150 nan 0.000 0.392 244 Q N -0.116 119.701 119.800 0.028 0.000 2.655 244 Q HA 0.421 4.763 4.340 0.003 0.000 0.228 244 Q C 0.745 176.889 176.000 0.239 0.000 1.186 244 Q CA 0.063 55.934 55.803 0.113 0.000 1.004 244 Q CB 0.916 29.686 28.738 0.054 0.000 1.242 244 Q HN 0.726 nan 8.270 nan 0.000 0.558 245 L N 2.278 123.628 121.223 0.212 0.000 2.109 245 L HA -0.003 4.339 4.340 0.003 0.000 0.207 245 L C 0.416 177.264 176.870 -0.038 0.000 1.086 245 L CA 1.654 56.526 54.840 0.053 0.000 0.760 245 L CB 0.251 42.121 42.059 -0.315 0.000 0.910 245 L HN 0.419 nan 8.230 nan 0.000 0.437 246 L N 0.740 121.929 121.223 -0.057 0.000 2.397 246 L HA 0.287 4.629 4.340 0.003 0.000 0.263 246 L C 1.412 178.384 176.870 0.171 0.000 1.136 246 L CA 0.105 54.886 54.840 -0.098 0.000 1.019 246 L CB 0.404 42.134 42.059 -0.547 0.000 1.352 246 L HN 0.168 nan 8.230 nan 0.000 0.420 247 R N 1.520 122.167 120.500 0.244 0.000 2.048 247 R HA 0.081 4.423 4.340 0.003 0.000 0.221 247 R C 1.661 178.025 176.300 0.108 0.000 1.174 247 R CA 1.000 57.181 56.100 0.134 0.000 0.971 247 R CB 0.364 30.668 30.300 0.008 0.000 0.863 247 R HN 0.445 nan 8.270 nan 0.000 0.439 248 K N -2.532 117.843 120.400 -0.041 0.000 2.631 248 K HA 0.127 4.449 4.320 0.003 0.000 0.200 248 K C 0.038 176.259 176.600 -0.632 0.000 1.481 248 K CA 0.751 56.858 56.287 -0.300 0.000 1.087 248 K CB 1.131 33.508 32.500 -0.205 0.000 1.502 248 K HN 0.393 nan 8.250 nan 0.000 0.560 249 G N 2.272 110.844 108.800 -0.380 0.000 2.221 249 G HA2 -0.209 3.753 3.960 0.003 0.000 0.265 249 G HA3 -0.209 3.753 3.960 0.003 0.000 0.265 249 G C -0.227 174.521 174.900 -0.253 0.000 1.041 249 G CA 0.572 45.443 45.100 -0.381 0.000 0.807 249 G HN 0.410 nan 8.290 nan 0.000 0.502 250 V N -3.351 116.506 119.914 -0.094 0.000 3.141 250 V HA 0.988 5.110 4.120 0.003 0.000 0.312 250 V C 0.311 176.495 176.094 0.149 0.000 1.157 250 V CA -0.181 62.123 62.300 0.008 0.000 1.041 250 V CB 1.878 33.642 31.823 -0.099 0.000 1.071 250 V HN 1.224 nan 8.190 nan 0.000 0.441 251 S N -0.082 115.735 115.700 0.195 0.000 2.617 251 S HA 0.789 5.261 4.470 0.003 0.000 0.283 251 S C 0.913 175.546 174.600 0.055 0.000 1.189 251 S CA 0.037 58.336 58.200 0.165 0.000 1.036 251 S CB 0.865 64.235 63.200 0.283 0.000 1.014 251 S HN 2.803 nan 8.310 nan 0.000 0.522 252 G N 1.074 109.906 108.800 0.053 0.000 2.141 252 G HA2 -0.257 3.705 3.960 0.003 0.000 0.231 252 G HA3 -0.257 3.705 3.960 0.003 0.000 0.231 252 G C 0.299 175.060 174.900 -0.231 0.000 0.984 252 G CA 0.311 45.380 45.100 -0.050 0.000 0.660 252 G HN 0.789 nan 8.290 nan 0.000 0.525 253 D N 0.106 120.444 120.400 -0.103 0.000 2.219 253 D HA -0.078 4.564 4.640 0.003 0.000 0.205 253 D C 2.314 178.581 176.300 -0.055 0.000 0.970 253 D CA 1.657 55.599 54.000 -0.097 0.000 0.851 253 D CB -0.312 40.484 40.800 -0.006 0.000 0.943 253 D HN 0.697 nan 8.370 nan 0.000 0.488 254 W N 1.379 122.604 121.300 -0.124 0.000 2.305 254 W HA -0.244 4.418 4.660 0.003 0.000 0.308 254 W C 1.362 177.758 176.519 -0.205 0.000 1.226 254 W CA 0.782 58.002 57.345 -0.208 0.000 1.253 254 W CB -0.987 28.077 29.460 -0.661 0.000 1.146 254 W HN -0.029 nan 8.180 nan 0.000 0.507 255 K N 0.671 120.302 120.400 -1.281 0.000 2.218 255 K HA -0.180 4.142 4.320 0.003 0.000 0.205 255 K C 1.574 177.874 176.600 -0.499 0.000 1.046 255 K CA 1.660 57.275 56.287 -1.120 0.000 0.933 255 K CB -0.322 31.517 32.500 -1.100 0.000 0.728 255 K HN 0.150 nan 8.250 nan 0.000 0.454 256 N N -0.207 118.226 118.700 -0.445 0.000 2.515 256 N HA -0.061 4.681 4.740 0.003 0.000 0.185 256 N C 0.926 176.035 175.510 -0.667 0.000 1.109 256 N CA 0.869 53.593 53.050 -0.543 0.000 0.903 256 N CB 0.274 38.368 38.487 -0.656 0.000 0.969 256 N HN 0.402 nan 8.380 nan 0.000 0.450 257 H N -1.783 117.240 119.070 -0.079 0.000 2.824 257 H HA 0.165 4.723 4.556 0.003 0.000 0.238 257 H C -0.129 175.236 175.328 0.061 0.000 0.931 257 H CA -0.333 55.604 56.048 -0.185 0.000 1.090 257 H CB 0.173 29.723 29.762 -0.352 0.000 1.433 257 H HN -0.021 nan 8.280 nan 0.000 0.437 258 F N 3.641 123.744 119.950 0.254 0.000 2.529 258 F HA 0.094 4.623 4.527 0.003 0.000 0.365 258 F C 1.586 177.472 175.800 0.142 0.000 1.102 258 F CA -0.409 57.804 58.000 0.356 0.000 1.271 258 F CB 0.544 39.857 39.000 0.521 0.000 1.120 258 F HN -0.028 nan 8.300 nan 0.000 0.579 259 T N -0.387 114.301 114.554 0.223 0.000 2.766 259 T HA 0.224 4.576 4.350 0.003 0.000 0.295 259 T C 1.241 176.041 174.700 0.167 0.000 1.024 259 T CA -0.848 61.324 62.100 0.118 0.000 1.018 259 T CB 0.868 69.759 68.868 0.037 0.000 1.002 259 T HN 0.298 nan 8.240 nan 0.000 0.532 260 V N 1.623 121.605 119.914 0.114 0.000 2.490 260 V HA -0.108 4.014 4.120 0.003 0.000 0.250 260 V C 3.058 179.232 176.094 0.133 0.000 1.061 260 V CA 2.115 64.494 62.300 0.132 0.000 1.064 260 V CB -1.722 30.150 31.823 0.080 0.000 0.670 260 V HN 1.073 nan 8.190 nan 0.000 0.461 261 A N -0.547 122.320 122.820 0.078 0.000 1.883 261 A HA -0.311 4.011 4.320 0.003 0.000 0.217 261 A C 2.194 179.812 177.584 0.056 0.000 1.186 261 A CA 2.117 54.184 52.037 0.051 0.000 0.624 261 A CB -0.508 18.495 19.000 0.004 0.000 0.822 261 A HN 0.605 nan 8.150 nan 0.000 0.444 262 Q N -0.731 119.061 119.800 -0.012 0.000 2.050 262 Q HA -0.108 4.234 4.340 0.003 0.000 0.202 262 Q C 2.466 178.631 176.000 0.275 0.000 0.980 262 Q CA 1.450 57.171 55.803 -0.138 0.000 0.840 262 Q CB -0.426 27.935 28.738 -0.628 0.000 0.898 262 Q HN 0.684 nan 8.270 nan 0.000 0.424 263 A N 1.327 124.422 122.820 0.458 0.000 1.908 263 A HA -0.269 4.053 4.320 0.003 0.000 0.218 263 A C 1.854 179.669 177.584 0.384 0.000 1.181 263 A CA 1.732 54.120 52.037 0.585 0.000 0.627 263 A CB -0.504 18.849 19.000 0.590 0.000 0.818 263 A HN 0.360 nan 8.150 nan 0.000 0.445 264 E N -0.351 120.013 120.200 0.272 0.000 2.077 264 E HA -0.192 4.160 4.350 0.003 0.000 0.193 264 E C 1.493 178.219 176.600 0.211 0.000 0.989 264 E CA 1.169 57.692 56.400 0.205 0.000 0.800 264 E CB -0.204 29.582 29.700 0.144 0.000 0.746 264 E HN 0.533 nan 8.360 nan 0.000 0.452 265 D N -0.035 120.500 120.400 0.226 0.000 2.144 265 D HA -0.143 4.499 4.640 0.003 0.000 0.199 265 D C 1.571 178.042 176.300 0.286 0.000 0.984 265 D CA 0.789 54.924 54.000 0.225 0.000 0.834 265 D CB -0.188 40.740 40.800 0.214 0.000 0.955 265 D HN 0.096 nan 8.370 nan 0.000 0.465 266 F N 1.350 121.458 119.950 0.263 0.000 2.293 266 F HA -0.078 4.452 4.527 0.004 0.000 0.297 266 F C 1.811 177.722 175.800 0.184 0.000 1.089 266 F CA 0.779 58.925 58.000 0.243 0.000 1.377 266 F CB 0.198 39.408 39.000 0.349 0.000 1.051 266 F HN -0.247 nan 8.300 nan 0.000 0.511 267 D N 0.089 120.718 120.400 0.382 0.000 2.092 267 D HA -0.203 4.439 4.640 0.003 0.000 0.193 267 D C 2.410 178.834 176.300 0.207 0.000 0.994 267 D CA 1.445 55.602 54.000 0.262 0.000 0.828 267 D CB -0.463 40.459 40.800 0.202 0.000 0.963 267 D HN 0.067 nan 8.370 nan 0.000 0.450 268 K N 0.184 120.673 120.400 0.149 0.000 2.103 268 K HA -0.109 4.213 4.320 0.003 0.000 0.207 268 K C 2.195 178.800 176.600 0.008 0.000 1.048 268 K CA 0.714 57.050 56.287 0.081 0.000 0.930 268 K CB -0.784 31.758 32.500 0.070 0.000 0.716 268 K HN 0.226 nan 8.250 nan 0.000 0.444 269 L N -0.684 120.509 121.223 -0.050 0.000 2.095 269 L HA 0.217 4.559 4.340 0.003 0.000 0.204 269 L C 2.033 178.692 176.870 -0.352 0.000 1.080 269 L CA 1.873 56.566 54.840 -0.246 0.000 0.759 269 L CB -0.581 41.265 42.059 -0.355 0.000 0.914 269 L HN 0.371 nan 8.230 nan 0.000 0.439 270 F N 0.395 120.137 119.950 -0.348 0.000 2.186 270 F HA -0.142 4.387 4.527 0.003 0.000 0.299 270 F C 2.550 178.313 175.800 -0.063 0.000 1.090 270 F CA 2.071 59.975 58.000 -0.160 0.000 1.307 270 F CB -0.531 38.506 39.000 0.061 0.000 1.019 270 F HN 0.253 nan 8.300 nan 0.000 0.489 271 Q N 0.662 120.583 119.800 0.201 0.000 2.124 271 Q HA -0.109 4.233 4.340 0.003 0.000 0.202 271 Q C 1.933 177.925 176.000 -0.013 0.000 0.977 271 Q CA 2.170 58.056 55.803 0.138 0.000 0.850 271 Q CB -1.668 27.159 28.738 0.148 0.000 0.901 271 Q HN 0.679 nan 8.270 nan 0.000 0.429 272 E N 1.288 121.437 120.200 -0.085 0.000 2.086 272 E HA -0.058 4.294 4.350 0.003 0.000 0.190 272 E C 2.072 178.575 176.600 -0.161 0.000 0.975 272 E CA 1.046 57.380 56.400 -0.110 0.000 0.813 272 E CB -0.294 29.334 29.700 -0.120 0.000 0.768 272 E HN 0.745 nan 8.360 nan 0.000 0.457 273 K N -0.714 119.513 120.400 -0.289 0.000 2.211 273 K HA 0.068 4.390 4.320 0.003 0.000 0.203 273 K C 1.522 178.090 176.600 -0.054 0.000 1.050 273 K CA 1.123 57.247 56.287 -0.272 0.000 0.945 273 K CB 0.136 32.275 32.500 -0.603 0.000 0.732 273 K HN 0.269 nan 8.250 nan 0.000 0.451 274 M N -0.603 118.892 119.600 -0.175 0.000 2.356 274 M HA 0.198 4.680 4.480 0.003 0.000 0.262 274 M C 1.620 177.920 176.300 -0.002 0.000 1.097 274 M CA 0.022 55.231 55.300 -0.150 0.000 0.991 274 M CB 0.138 32.340 32.600 -0.663 0.000 1.450 274 M HN -0.009 nan 8.290 nan 0.000 0.495 275 A N 1.760 124.587 122.820 0.012 0.000 1.917 275 A HA -0.202 4.120 4.320 0.003 0.000 0.219 275 A C 1.559 179.189 177.584 0.076 0.000 1.182 275 A CA 2.361 54.423 52.037 0.043 0.000 0.633 275 A CB -0.719 18.291 19.000 0.016 0.000 0.819 275 A HN 0.575 nan 8.150 nan 0.000 0.448 276 D N -1.053 119.412 120.400 0.108 0.000 2.363 276 D HA 0.132 4.774 4.640 0.003 0.000 0.226 276 D C 0.415 176.790 176.300 0.124 0.000 1.020 276 D CA 0.241 54.307 54.000 0.111 0.000 0.892 276 D CB -0.340 40.526 40.800 0.110 0.000 0.900 276 D HN 0.422 nan 8.370 nan 0.000 0.531 277 L N 0.169 121.477 121.223 0.142 0.000 2.334 277 L HA 0.430 4.772 4.340 0.003 0.000 0.273 277 L C -2.325 174.634 176.870 0.149 0.000 1.013 277 L CA -2.466 52.457 54.840 0.137 0.000 0.816 277 L CB 1.904 44.075 42.059 0.185 0.000 1.278 277 L HN -0.328 nan 8.230 nan 0.000 0.431 278 P HA 0.091 nan 4.420 nan 0.000 0.265 278 P C 0.382 177.739 177.300 0.095 0.000 1.222 278 P CA -0.047 63.084 63.100 0.052 0.000 0.767 278 P CB 0.617 32.306 31.700 -0.019 0.000 0.801 279 R N 2.451 123.048 120.500 0.161 0.000 2.377 279 R HA -0.046 4.296 4.340 0.003 0.000 0.207 279 R C 1.714 178.090 176.300 0.127 0.000 1.075 279 R CA 1.999 58.256 56.100 0.261 0.000 1.035 279 R CB -1.701 28.729 30.300 0.217 0.000 0.857 279 R HN 0.632 nan 8.270 nan 0.000 0.475 280 E N 0.309 120.508 120.200 -0.001 0.000 2.442 280 E HA 0.236 4.588 4.350 0.003 0.000 0.195 280 E C 1.965 178.441 176.600 -0.206 0.000 1.030 280 E CA 0.546 56.901 56.400 -0.075 0.000 0.869 280 E CB -0.315 29.353 29.700 -0.053 0.000 0.857 280 E HN 0.614 nan 8.360 nan 0.000 0.505 281 L N -0.930 120.059 121.223 -0.390 0.000 2.265 281 L HA 0.060 4.402 4.340 0.003 0.000 0.215 281 L C 0.182 176.555 176.870 -0.829 0.000 1.117 281 L CA 0.601 55.013 54.840 -0.715 0.000 0.782 281 L CB -0.021 41.336 42.059 -1.169 0.000 0.914 281 L HN 0.300 nan 8.230 nan 0.000 0.441 282 F N -0.687 119.080 119.950 -0.305 0.000 2.310 282 F HA 0.320 4.849 4.527 0.003 0.000 0.365 282 F C -1.420 173.698 175.800 -1.137 0.000 1.080 282 F CA -2.564 54.911 58.000 -0.875 0.000 1.187 282 F CB 0.185 38.805 39.000 -0.634 0.000 1.465 282 F HN -0.246 nan 8.300 nan 0.000 0.496 283 P HA -0.210 nan 4.420 nan 0.000 0.219 283 P C 0.088 177.348 177.300 -0.068 0.000 1.153 283 P CA 1.456 64.428 63.100 -0.214 0.000 0.865 283 P CB -0.101 31.640 31.700 0.068 0.000 0.788 284 W N 0.203 121.599 121.300 0.160 0.000 2.079 284 W HA 0.354 5.016 4.660 0.004 0.000 0.354 284 W C 0.290 176.858 176.519 0.080 0.000 1.302 284 W CA -0.898 56.502 57.345 0.091 0.000 1.281 284 W CB -0.214 29.250 29.460 0.008 0.000 1.165 284 W HN -0.182 nan 8.180 nan 0.000 0.603 285 E N 0.000 120.348 120.200 0.246 0.000 2.725 285 E HA 0.000 4.352 4.350 0.003 0.000 0.291 285 E CA 0.000 56.588 56.400 0.314 0.000 0.976 285 E CB 0.000 29.860 29.700 0.266 0.000 0.812 285 E HN 0.000 nan 8.360 nan 0.000 0.440