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 2a5f_1_B DATA FIRST_RESID 3 DATA SEQUENCE DKLYRADSRP PDEIKQSGGL MPRGQSEYFD RGTQMNINLY DHARGTQTGF DATA SEQUENCE VRHDDGYVST SISLRSAHLV GQTILSGHST YYIYVIATAP NMFNVNDVLG DATA SEQUENCE AYSPHPDDQD VSALGGIPYS QIYGWYRVHF GVLDEQLHRN RGYRDRYYSN DATA SEQUENCE LDIAPAADGY GLAGFPPEHR AWREEPWIHH APPGS 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.253 176.300 -0.078 0.000 2.045 3 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 3 D CB 0.000 40.802 40.800 0.003 0.000 0.688 4 K N 0.425 120.768 120.400 -0.095 0.000 2.395 4 K HA 0.681 5.001 4.320 -0.000 0.000 0.247 4 K C -0.612 175.817 176.600 -0.286 0.000 0.973 4 K CA -0.590 55.546 56.287 -0.251 0.000 0.828 4 K CB 1.800 34.059 32.500 -0.402 0.000 1.272 4 K HN 0.365 nan 8.250 nan 0.000 0.439 5 L N 0.846 121.817 121.223 -0.421 0.000 2.301 5 L HA 0.564 4.904 4.340 -0.000 0.000 0.264 5 L C -1.127 175.380 176.870 -0.604 0.000 1.016 5 L CA -1.130 53.534 54.840 -0.293 0.000 0.821 5 L CB 1.192 43.210 42.059 -0.069 0.000 1.346 5 L HN 0.445 nan 8.230 nan 0.000 0.429 6 Y N 0.265 120.629 120.300 0.107 0.000 2.373 6 Y HA 0.553 5.103 4.550 -0.000 0.000 0.336 6 Y C -0.463 175.537 175.900 0.166 0.000 0.979 6 Y CA -0.683 57.508 58.100 0.152 0.000 1.080 6 Y CB 1.827 40.374 38.460 0.146 0.000 1.190 6 Y HN 0.385 nan 8.280 nan 0.000 0.446 7 R N 2.300 122.992 120.500 0.319 0.000 2.439 7 R HA 0.859 5.198 4.340 -0.000 0.000 0.310 7 R C -1.082 175.418 176.300 0.334 0.000 0.955 7 R CA -0.723 55.548 56.100 0.286 0.000 0.853 7 R CB 1.025 31.472 30.300 0.246 0.000 1.171 7 R HN 0.840 nan 8.270 nan 0.000 0.449 8 A N 3.736 126.712 122.820 0.259 0.000 2.409 8 A HA 0.278 4.598 4.320 -0.000 0.000 0.262 8 A C -0.654 177.046 177.584 0.193 0.000 1.113 8 A CA 0.047 52.224 52.037 0.234 0.000 0.790 8 A CB 0.491 19.556 19.000 0.108 0.000 1.046 8 A HN 0.837 nan 8.150 nan 0.000 0.496 9 D N 1.025 121.578 120.400 0.255 0.000 2.803 9 D HA 0.210 4.850 4.640 -0.000 0.000 0.218 9 D C 0.749 177.178 176.300 0.215 0.000 1.245 9 D CA 0.324 54.454 54.000 0.218 0.000 0.821 9 D CB 2.024 43.032 40.800 0.348 0.000 1.626 9 D HN 0.446 nan 8.370 nan 0.000 0.487 10 S N 2.334 118.046 115.700 0.020 0.000 2.527 10 S HA 0.099 4.568 4.470 -0.000 0.000 0.222 10 S C 0.778 175.436 174.600 0.096 0.000 0.985 10 S CA -0.029 58.130 58.200 -0.068 0.000 0.921 10 S CB 0.137 62.948 63.200 -0.648 0.000 0.772 10 S HN 0.331 nan 8.310 nan 0.000 0.529 11 R N 2.982 123.546 120.500 0.107 0.000 2.389 11 R HA 0.371 4.711 4.340 -0.000 0.000 0.295 11 R C -2.560 173.735 176.300 -0.009 0.000 1.075 11 R CA -1.911 54.220 56.100 0.053 0.000 1.005 11 R CB 0.238 30.537 30.300 -0.002 0.000 0.987 11 R HN 0.323 nan 8.270 nan 0.000 0.452 12 P HA 0.101 nan 4.420 nan 0.000 0.274 12 P C -2.249 174.734 177.300 -0.527 0.000 1.246 12 P CA -1.673 61.103 63.100 -0.541 0.000 0.795 12 P CB 0.592 32.119 31.700 -0.289 0.000 1.006 13 P HA -0.202 nan 4.420 nan 0.000 0.216 13 P C 1.231 178.273 177.300 -0.429 0.000 1.150 13 P CA 1.671 64.293 63.100 -0.795 0.000 0.843 13 P CB -0.259 30.532 31.700 -1.514 0.000 0.787 14 D N 0.024 120.222 120.400 -0.337 0.000 2.144 14 D HA -0.219 4.420 4.640 -0.000 0.000 0.199 14 D C 1.874 178.059 176.300 -0.191 0.000 0.984 14 D CA 1.200 55.073 54.000 -0.211 0.000 0.834 14 D CB -0.887 39.823 40.800 -0.149 0.000 0.955 14 D HN 0.288 nan 8.370 nan 0.000 0.465 15 E N 0.109 120.198 120.200 -0.185 0.000 2.107 15 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 15 E C 2.226 178.730 176.600 -0.159 0.000 0.982 15 E CA 0.383 56.696 56.400 -0.145 0.000 0.809 15 E CB 0.102 29.735 29.700 -0.111 0.000 0.756 15 E HN 0.106 nan 8.360 nan 0.000 0.459 16 I N 1.817 122.270 120.570 -0.196 0.000 2.179 16 I HA -0.242 3.927 4.170 -0.000 0.000 0.242 16 I C 2.493 178.519 176.117 -0.152 0.000 1.088 16 I CA 1.380 62.571 61.300 -0.181 0.000 1.357 16 I CB -1.202 36.611 38.000 -0.312 0.000 1.051 16 I HN 0.185 nan 8.210 nan 0.000 0.409 17 K N 0.954 121.202 120.400 -0.252 0.000 2.063 17 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 17 K C 2.265 178.614 176.600 -0.418 0.000 1.048 17 K CA 2.049 57.931 56.287 -0.674 0.000 0.928 17 K CB -0.055 32.007 32.500 -0.731 0.000 0.713 17 K HN 0.366 nan 8.250 nan 0.000 0.442 18 Q N -0.457 119.189 119.800 -0.257 0.000 2.378 18 Q HA 0.061 4.401 4.340 -0.000 0.000 0.205 18 Q C 1.397 177.315 176.000 -0.137 0.000 0.954 18 Q CA 1.465 57.160 55.803 -0.180 0.000 0.901 18 Q CB -0.171 28.485 28.738 -0.137 0.000 0.981 18 Q HN 0.417 nan 8.270 nan 0.000 0.483 19 S N -0.338 115.286 115.700 -0.126 0.000 2.593 19 S HA 0.406 4.876 4.470 -0.000 0.000 0.217 19 S C 1.562 176.126 174.600 -0.061 0.000 0.966 19 S CA 0.455 58.607 58.200 -0.081 0.000 0.914 19 S CB 0.035 63.196 63.200 -0.065 0.000 0.776 19 S HN 1.079 nan 8.310 nan 0.000 0.523 20 G N 0.844 109.593 108.800 -0.086 0.000 2.184 20 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.264 20 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.264 20 G C 0.520 175.451 174.900 0.051 0.000 0.975 20 G CA -0.044 45.037 45.100 -0.033 0.000 0.642 20 G HN 1.234 nan 8.290 nan 0.000 0.536 21 G N -1.552 107.272 108.800 0.039 0.000 2.278 21 G HA2 0.347 4.307 3.960 -0.000 0.000 0.265 21 G HA3 0.347 4.307 3.960 -0.000 0.000 0.265 21 G C -0.759 174.123 174.900 -0.031 0.000 1.329 21 G CA -0.395 44.744 45.100 0.065 0.000 1.017 21 G HN 1.061 nan 8.290 nan 0.000 0.472 22 L N 1.641 122.832 121.223 -0.052 0.000 2.288 22 L HA 0.497 4.837 4.340 -0.000 0.000 0.283 22 L C 0.356 177.219 176.870 -0.011 0.000 1.072 22 L CA -0.474 54.326 54.840 -0.066 0.000 0.862 22 L CB 0.773 42.777 42.059 -0.090 0.000 1.245 22 L HN 0.356 nan 8.230 nan 0.000 0.432 23 M N 4.264 123.865 119.600 0.002 0.000 2.367 23 M HA 0.486 4.965 4.480 -0.000 0.000 0.339 23 M C -2.181 174.140 176.300 0.034 0.000 1.177 23 M CA -2.578 52.736 55.300 0.024 0.000 1.068 23 M CB 0.997 33.620 32.600 0.039 0.000 1.602 23 M HN 0.130 nan 8.290 nan 0.000 0.457 24 P HA 0.251 nan 4.420 nan 0.000 0.272 24 P C 0.283 177.620 177.300 0.061 0.000 1.223 24 P CA -0.170 62.955 63.100 0.041 0.000 0.784 24 P CB 0.763 32.462 31.700 -0.002 0.000 0.923 25 R N 1.414 121.964 120.500 0.084 0.000 2.105 25 R HA -0.103 4.236 4.340 -0.000 0.000 0.239 25 R C 2.336 178.695 176.300 0.098 0.000 1.135 25 R CA 1.856 58.016 56.100 0.100 0.000 0.967 25 R CB -1.217 29.161 30.300 0.130 0.000 0.861 25 R HN 0.662 nan 8.270 nan 0.000 0.442 26 G N 0.740 109.589 108.800 0.081 0.000 2.470 26 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.220 26 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.220 26 G C 1.274 176.210 174.900 0.060 0.000 1.121 26 G CA 0.382 45.523 45.100 0.068 0.000 0.766 26 G HN 0.381 nan 8.290 nan 0.000 0.553 27 Q N 0.499 120.333 119.800 0.057 0.000 2.079 27 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 27 Q C 2.660 178.777 176.000 0.196 0.000 0.974 27 Q CA 1.668 57.515 55.803 0.074 0.000 0.840 27 Q CB -0.119 28.683 28.738 0.106 0.000 0.898 27 Q HN 0.452 nan 8.270 nan 0.000 0.430 28 S N 0.734 116.547 115.700 0.189 0.000 2.383 28 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 28 S C 1.692 176.384 174.600 0.154 0.000 1.026 28 S CA 1.333 59.653 58.200 0.200 0.000 0.981 28 S CB -0.267 63.004 63.200 0.119 0.000 0.818 28 S HN 0.403 nan 8.310 nan 0.000 0.472 29 E N 0.845 121.111 120.200 0.110 0.000 2.110 29 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 29 E C 1.721 178.351 176.600 0.051 0.000 0.988 29 E CA 1.068 57.512 56.400 0.073 0.000 0.804 29 E CB -0.382 29.369 29.700 0.085 0.000 0.745 29 E HN 0.664 nan 8.360 nan 0.000 0.458 30 Y N -0.457 119.793 120.300 -0.084 0.000 2.133 30 Y HA -0.155 4.394 4.550 -0.000 0.000 0.287 30 Y C 1.684 177.466 175.900 -0.196 0.000 1.134 30 Y CA 1.958 59.937 58.100 -0.202 0.000 1.133 30 Y CB -0.464 37.769 38.460 -0.379 0.000 0.987 30 Y HN 0.076 nan 8.280 nan 0.000 0.502 31 F N 0.317 120.313 119.950 0.077 0.000 2.365 31 F HA -0.127 4.400 4.527 -0.001 0.000 0.300 31 F C 1.806 177.556 175.800 -0.082 0.000 1.090 31 F CA 1.388 59.374 58.000 -0.024 0.000 1.408 31 F CB -0.173 38.878 39.000 0.084 0.000 1.060 31 F HN 0.126 nan 8.300 nan 0.000 0.534 32 D N -0.452 120.008 120.400 0.100 0.000 2.213 32 D HA -0.011 4.629 4.640 -0.000 0.000 0.205 32 D C 1.222 177.506 176.300 -0.026 0.000 0.961 32 D CA 0.832 54.855 54.000 0.037 0.000 0.853 32 D CB 0.181 41.001 40.800 0.034 0.000 0.967 32 D HN 0.248 nan 8.370 nan 0.000 0.496 33 R N -2.267 118.190 120.500 -0.072 0.000 2.534 33 R HA 0.381 4.720 4.340 -0.000 0.000 0.438 33 R C 0.985 177.199 176.300 -0.142 0.000 0.913 33 R CA 0.258 56.307 56.100 -0.085 0.000 1.130 33 R CB 0.028 30.301 30.300 -0.045 0.000 1.611 33 R HN 0.028 nan 8.270 nan 0.000 0.571 34 G N 0.989 109.613 108.800 -0.292 0.000 2.257 34 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.267 34 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.267 34 G C 0.391 175.158 174.900 -0.221 0.000 0.984 34 G CA 0.823 45.681 45.100 -0.404 0.000 0.626 34 G HN 0.382 nan 8.290 nan 0.000 0.540 35 T N 2.987 117.489 114.554 -0.088 0.000 2.866 35 T HA 0.321 4.670 4.350 -0.000 0.000 0.293 35 T C 0.538 175.314 174.700 0.126 0.000 1.005 35 T CA 0.326 62.440 62.100 0.023 0.000 1.162 35 T CB 0.849 69.738 68.868 0.036 0.000 0.968 35 T HN 0.348 nan 8.240 nan 0.000 0.530 36 Q N 2.780 122.647 119.800 0.112 0.000 2.332 36 Q HA 0.239 4.579 4.340 -0.000 0.000 0.263 36 Q C 0.478 176.508 176.000 0.050 0.000 0.979 36 Q CA 0.045 55.911 55.803 0.106 0.000 0.885 36 Q CB 0.641 29.414 28.738 0.058 0.000 1.218 36 Q HN 0.649 nan 8.270 nan 0.000 0.405 37 M N 2.176 121.772 119.600 -0.005 0.000 2.245 37 M HA 0.010 4.490 4.480 -0.000 0.000 0.344 37 M C 0.697 176.985 176.300 -0.020 0.000 1.170 37 M CA 0.012 55.296 55.300 -0.026 0.000 1.135 37 M CB 0.195 32.737 32.600 -0.096 0.000 1.574 37 M HN 0.377 nan 8.290 nan 0.000 0.452 38 N N 4.077 122.783 118.700 0.010 0.000 2.406 38 N HA 0.204 4.944 4.740 -0.000 0.000 0.251 38 N C -0.260 175.265 175.510 0.024 0.000 1.069 38 N CA -0.149 52.923 53.050 0.037 0.000 0.947 38 N CB 0.454 38.988 38.487 0.078 0.000 1.111 38 N HN 0.723 nan 8.380 nan 0.000 0.497 39 I N -0.139 120.431 120.570 -0.000 0.000 3.889 39 I HA 0.366 4.536 4.170 -0.000 0.000 0.332 39 I C -0.564 175.666 176.117 0.189 0.000 1.493 39 I CA -0.766 60.514 61.300 -0.033 0.000 1.158 39 I CB -0.194 37.690 38.000 -0.194 0.000 1.117 39 I HN 0.037 nan 8.210 nan 0.000 0.411 40 N N 2.224 121.033 118.700 0.181 0.000 2.405 40 N HA 0.094 4.834 4.740 -0.000 0.000 0.260 40 N C 0.800 176.381 175.510 0.118 0.000 1.152 40 N CA -0.165 52.962 53.050 0.128 0.000 0.948 40 N CB 1.961 40.509 38.487 0.101 0.000 1.111 40 N HN 0.310 nan 8.380 nan 0.000 0.485 41 L N 3.710 124.905 121.223 -0.046 0.000 2.131 41 L HA -0.148 4.191 4.340 -0.000 0.000 0.210 41 L C 1.840 178.609 176.870 -0.168 0.000 1.092 41 L CA 1.613 56.272 54.840 -0.302 0.000 0.759 41 L CB -0.618 41.190 42.059 -0.418 0.000 0.903 41 L HN 0.605 nan 8.230 nan 0.000 0.435 42 Y N 0.170 120.268 120.300 -0.337 0.000 2.181 42 Y HA -0.266 4.283 4.550 -0.000 0.000 0.288 42 Y C 2.198 178.022 175.900 -0.126 0.000 1.146 42 Y CA 2.045 59.962 58.100 -0.305 0.000 1.164 42 Y CB -0.190 37.966 38.460 -0.506 0.000 0.982 42 Y HN 0.300 nan 8.280 nan 0.000 0.515 43 D N -1.313 119.090 120.400 0.004 0.000 2.117 43 D HA -0.193 4.447 4.640 -0.000 0.000 0.198 43 D C 1.977 178.261 176.300 -0.027 0.000 0.982 43 D CA 1.810 55.803 54.000 -0.012 0.000 0.828 43 D CB -0.614 40.239 40.800 0.088 0.000 0.967 43 D HN 0.563 nan 8.370 nan 0.000 0.464 44 H N 0.751 119.778 119.070 -0.071 0.000 2.319 44 H HA -0.039 4.517 4.556 -0.000 0.000 0.299 44 H C 1.792 177.051 175.328 -0.114 0.000 1.092 44 H CA 2.354 58.365 56.048 -0.062 0.000 1.302 44 H CB -0.140 29.562 29.762 -0.101 0.000 1.373 44 H HN 0.054 nan 8.280 nan 0.000 0.497 45 A N 0.598 123.233 122.820 -0.307 0.000 1.929 45 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 45 A C 2.490 179.940 177.584 -0.222 0.000 1.176 45 A CA 1.294 53.143 52.037 -0.313 0.000 0.628 45 A CB -0.536 18.343 19.000 -0.202 0.000 0.816 45 A HN 0.477 nan 8.150 nan 0.000 0.444 46 R N -0.916 119.394 120.500 -0.316 0.000 2.093 46 R HA 0.181 4.520 4.340 -0.000 0.000 0.224 46 R C 1.323 177.538 176.300 -0.141 0.000 1.101 46 R CA 0.971 56.922 56.100 -0.249 0.000 0.979 46 R CB -0.388 29.625 30.300 -0.478 0.000 0.877 46 R HN 0.669 nan 8.270 nan 0.000 0.441 47 G N -0.145 108.565 108.800 -0.150 0.000 2.598 47 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 47 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 47 G C -0.274 174.590 174.900 -0.060 0.000 1.302 47 G CA -0.019 45.022 45.100 -0.100 0.000 0.903 47 G HN 0.362 nan 8.290 nan 0.000 0.575 48 T N 0.551 115.083 114.554 -0.037 0.000 2.882 48 T HA 0.540 4.890 4.350 -0.000 0.000 0.287 48 T C 2.161 176.850 174.700 -0.019 0.000 1.014 48 T CA 1.536 63.632 62.100 -0.008 0.000 1.049 48 T CB 0.805 69.696 68.868 0.039 0.000 1.001 48 T HN 1.622 nan 8.240 nan 0.000 0.525 49 Q N 1.175 120.978 119.800 0.005 0.000 2.082 49 Q HA -0.212 4.127 4.340 -0.000 0.000 0.211 49 Q C 2.472 178.458 176.000 -0.023 0.000 1.002 49 Q CA 2.994 58.798 55.803 0.003 0.000 0.868 49 Q CB -2.082 26.669 28.738 0.022 0.000 0.931 49 Q HN 0.994 nan 8.270 nan 0.000 0.414 50 T N -3.744 110.808 114.554 -0.003 0.000 3.051 50 T HA 0.303 4.653 4.350 -0.000 0.000 0.269 50 T C 1.631 176.143 174.700 -0.315 0.000 1.127 50 T CA 1.444 63.517 62.100 -0.045 0.000 1.107 50 T CB -0.339 68.622 68.868 0.155 0.000 0.898 50 T HN 1.933 nan 8.240 nan 0.000 0.517 51 G N -0.148 108.479 108.800 -0.289 0.000 2.163 51 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.213 51 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.213 51 G C -0.112 174.493 174.900 -0.492 0.000 0.991 51 G CA -0.168 44.680 45.100 -0.420 0.000 0.653 51 G HN 0.561 nan 8.290 nan 0.000 0.518 52 F N -0.374 119.529 119.950 -0.079 0.000 2.518 52 F HA 0.679 5.206 4.527 -0.000 0.000 0.338 52 F C 1.047 176.789 175.800 -0.096 0.000 1.065 52 F CA -1.333 56.618 58.000 -0.081 0.000 1.012 52 F CB 1.311 40.274 39.000 -0.061 0.000 1.297 52 F HN -0.058 nan 8.300 nan 0.000 0.489 53 V N 2.093 122.098 119.914 0.152 0.000 2.572 53 V HA 0.157 4.277 4.120 -0.000 0.000 0.291 53 V C 0.204 176.294 176.094 -0.007 0.000 1.039 53 V CA -0.659 61.675 62.300 0.056 0.000 1.055 53 V CB 0.291 32.161 31.823 0.079 0.000 0.969 53 V HN 0.574 nan 8.190 nan 0.000 0.482 54 R N 3.701 124.193 120.500 -0.014 0.000 2.543 54 R HA 0.185 4.525 4.340 -0.000 0.000 0.277 54 R C 0.831 177.114 176.300 -0.028 0.000 1.074 54 R CA -0.533 55.519 56.100 -0.080 0.000 1.076 54 R CB 0.404 30.707 30.300 0.004 0.000 0.993 54 R HN 0.686 nan 8.270 nan 0.000 0.459 55 H N 1.386 120.497 119.070 0.068 0.000 2.524 55 H HA -0.084 4.472 4.556 -0.000 0.000 0.282 55 H C 0.737 176.101 175.328 0.060 0.000 1.016 55 H CA 1.084 57.166 56.048 0.057 0.000 1.270 55 H CB 0.108 29.895 29.762 0.042 0.000 1.394 55 H HN 0.643 nan 8.280 nan 0.000 0.568 56 D N -0.150 120.342 120.400 0.153 0.000 2.363 56 D HA -0.055 4.585 4.640 -0.000 0.000 0.214 56 D C 0.101 176.455 176.300 0.090 0.000 1.093 56 D CA -0.314 53.753 54.000 0.112 0.000 0.837 56 D CB -0.249 40.607 40.800 0.093 0.000 0.948 56 D HN -0.073 nan 8.370 nan 0.000 0.507 57 D N 0.787 121.255 120.400 0.113 0.000 2.520 57 D HA 0.098 4.738 4.640 -0.000 0.000 0.243 57 D C 1.405 177.744 176.300 0.065 0.000 1.160 57 D CA 0.389 54.472 54.000 0.138 0.000 0.877 57 D CB 1.101 42.030 40.800 0.214 0.000 1.150 57 D HN 0.257 nan 8.370 nan 0.000 0.494 58 G N 3.009 111.799 108.800 -0.016 0.000 2.985 58 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.209 58 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.209 58 G C -0.035 174.660 174.900 -0.342 0.000 1.165 58 G CA 0.056 45.036 45.100 -0.199 0.000 0.776 58 G HN 0.423 nan 8.290 nan 0.000 0.541 59 Y N -1.003 119.210 120.300 -0.145 0.000 2.487 59 Y HA 0.581 5.131 4.550 -0.000 0.000 0.337 59 Y C -0.223 175.593 175.900 -0.140 0.000 1.076 59 Y CA -1.053 56.891 58.100 -0.259 0.000 1.115 59 Y CB 2.447 40.461 38.460 -0.743 0.000 1.235 59 Y HN -0.196 nan 8.280 nan 0.000 0.468 60 V N 2.049 122.025 119.914 0.104 0.000 2.409 60 V HA 0.324 4.444 4.120 -0.000 0.000 0.291 60 V C -0.407 175.781 176.094 0.157 0.000 1.020 60 V CA -0.882 61.494 62.300 0.127 0.000 0.848 60 V CB 1.499 33.372 31.823 0.083 0.000 0.990 60 V HN 0.826 nan 8.190 nan 0.000 0.430 61 S N 3.492 119.319 115.700 0.212 0.000 2.565 61 S HA 0.618 5.088 4.470 -0.000 0.000 0.276 61 S C 0.326 175.020 174.600 0.156 0.000 1.326 61 S CA -0.341 57.987 58.200 0.212 0.000 1.045 61 S CB 1.177 64.503 63.200 0.211 0.000 0.918 61 S HN 1.019 nan 8.310 nan 0.000 0.505 62 T N -0.436 114.206 114.554 0.147 0.000 2.883 62 T HA 0.686 5.036 4.350 -0.000 0.000 0.296 62 T C -0.544 174.245 174.700 0.149 0.000 1.117 62 T CA -0.826 61.361 62.100 0.145 0.000 1.006 62 T CB 1.382 70.319 68.868 0.114 0.000 1.191 62 T HN 0.366 nan 8.240 nan 0.000 0.508 63 S N 0.568 116.378 115.700 0.184 0.000 2.690 63 S HA 0.492 4.962 4.470 -0.000 0.000 0.291 63 S C 1.433 176.177 174.600 0.239 0.000 1.138 63 S CA -0.796 57.515 58.200 0.185 0.000 1.013 63 S CB 1.038 64.345 63.200 0.178 0.000 1.053 63 S HN 0.919 nan 8.310 nan 0.000 0.539 64 I N -0.806 119.879 120.570 0.190 0.000 3.728 64 I HA 0.233 4.402 4.170 -0.000 0.000 0.307 64 I C 0.449 176.713 176.117 0.245 0.000 1.276 64 I CA -0.039 61.385 61.300 0.207 0.000 1.285 64 I CB 0.047 38.121 38.000 0.124 0.000 1.038 64 I HN 0.445 nan 8.210 nan 0.000 0.445 65 S N -0.089 115.687 115.700 0.127 0.000 2.569 65 S HA 0.397 4.867 4.470 -0.000 0.000 0.280 65 S C 0.184 174.505 174.600 -0.465 0.000 1.111 65 S CA -0.816 57.291 58.200 -0.156 0.000 0.887 65 S CB 2.122 65.268 63.200 -0.090 0.000 1.095 65 S HN 0.155 nan 8.310 nan 0.000 0.476 66 L N 1.887 122.543 121.223 -0.945 0.000 2.046 66 L HA 0.091 4.431 4.340 -0.000 0.000 0.208 66 L C 2.677 179.407 176.870 -0.234 0.000 1.077 66 L CA 2.023 56.437 54.840 -0.710 0.000 0.747 66 L CB -0.844 40.819 42.059 -0.659 0.000 0.896 66 L HN 0.965 nan 8.230 nan 0.000 0.432 67 R N -1.119 119.283 120.500 -0.164 0.000 2.091 67 R HA -0.146 4.193 4.340 -0.000 0.000 0.238 67 R C 2.158 178.461 176.300 0.005 0.000 1.136 67 R CA 1.767 57.844 56.100 -0.039 0.000 0.959 67 R CB -0.249 30.024 30.300 -0.045 0.000 0.856 67 R HN 0.447 nan 8.270 nan 0.000 0.437 68 S N 0.397 116.091 115.700 -0.011 0.000 2.368 68 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 68 S C 1.971 176.609 174.600 0.063 0.000 1.029 68 S CA 1.032 59.247 58.200 0.025 0.000 0.988 68 S CB -0.123 63.097 63.200 0.035 0.000 0.838 68 S HN 0.568 nan 8.310 nan 0.000 0.462 69 A N 0.990 123.864 122.820 0.090 0.000 1.933 69 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 69 A C 1.894 179.599 177.584 0.201 0.000 1.175 69 A CA 1.622 53.754 52.037 0.158 0.000 0.628 69 A CB -0.937 18.205 19.000 0.236 0.000 0.814 69 A HN 0.721 nan 8.150 nan 0.000 0.444 70 H N -1.295 117.813 119.070 0.062 0.000 2.389 70 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 70 H C 2.015 177.392 175.328 0.083 0.000 1.081 70 H CA 1.299 57.405 56.048 0.098 0.000 1.345 70 H CB 0.056 29.830 29.762 0.021 0.000 1.393 70 H HN 0.377 nan 8.280 nan 0.000 0.520 71 L N 0.780 122.001 121.223 -0.003 0.000 2.046 71 L HA -0.140 4.199 4.340 -0.000 0.000 0.208 71 L C 2.386 179.235 176.870 -0.034 0.000 1.077 71 L CA 1.117 55.912 54.840 -0.075 0.000 0.747 71 L CB -0.759 41.272 42.059 -0.048 0.000 0.896 71 L HN 0.115 nan 8.230 nan 0.000 0.432 72 V N 0.186 120.103 119.914 0.005 0.000 2.287 72 V HA -0.268 3.851 4.120 -0.000 0.000 0.248 72 V C 2.624 178.682 176.094 -0.059 0.000 1.053 72 V CA 1.926 64.220 62.300 -0.010 0.000 1.027 72 V CB -1.691 30.145 31.823 0.022 0.000 0.646 72 V HN 0.638 nan 8.190 nan 0.000 0.447 73 G N -1.103 107.662 108.800 -0.059 0.000 2.442 73 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.219 73 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.219 73 G C 1.386 176.153 174.900 -0.223 0.000 1.141 73 G CA 0.446 45.331 45.100 -0.357 0.000 0.763 73 G HN 0.478 nan 8.290 nan 0.000 0.554 74 Q N 0.145 119.940 119.800 -0.010 0.000 2.444 74 Q HA 0.070 4.410 4.340 -0.000 0.000 0.206 74 Q C 1.991 177.980 176.000 -0.018 0.000 0.948 74 Q CA 0.758 56.569 55.803 0.014 0.000 0.946 74 Q CB 0.245 28.948 28.738 -0.058 0.000 1.027 74 Q HN 0.491 nan 8.270 nan 0.000 0.513 75 T N -1.005 113.524 114.554 -0.042 0.000 3.205 75 T HA 0.076 4.426 4.350 -0.000 0.000 0.238 75 T C 1.964 176.649 174.700 -0.025 0.000 0.974 75 T CA 0.280 62.363 62.100 -0.029 0.000 1.246 75 T CB -0.212 68.636 68.868 -0.033 0.000 1.007 75 T HN 0.049 nan 8.240 nan 0.000 0.414 76 I N 1.552 122.095 120.570 -0.045 0.000 2.353 76 I HA 0.179 4.349 4.170 -0.000 0.000 0.248 76 I C 1.783 177.889 176.117 -0.019 0.000 1.119 76 I CA 0.930 62.214 61.300 -0.027 0.000 1.417 76 I CB -1.002 36.976 38.000 -0.037 0.000 1.078 76 I HN 0.310 nan 8.210 nan 0.000 0.421 77 L N 0.720 121.877 121.223 -0.110 0.000 2.928 77 L HA 0.153 4.492 4.340 -0.000 0.000 0.246 77 L C 2.211 179.116 176.870 0.058 0.000 1.239 77 L CA 0.265 55.060 54.840 -0.075 0.000 1.035 77 L CB -0.291 41.460 42.059 -0.513 0.000 1.360 77 L HN 0.372 nan 8.230 nan 0.000 0.529 78 S N -0.647 115.087 115.700 0.057 0.000 2.419 78 S HA -0.126 4.343 4.470 -0.000 0.000 0.233 78 S C 1.873 176.537 174.600 0.107 0.000 1.016 78 S CA 1.115 59.370 58.200 0.091 0.000 0.974 78 S CB -0.450 62.783 63.200 0.054 0.000 0.786 78 S HN 0.472 nan 8.310 nan 0.000 0.492 79 G N 0.573 109.415 108.800 0.070 0.000 2.920 79 G HA2 0.099 4.059 3.960 -0.000 0.000 0.208 79 G HA3 0.099 4.059 3.960 -0.000 0.000 0.208 79 G C 0.267 175.102 174.900 -0.108 0.000 1.159 79 G CA -0.234 44.852 45.100 -0.024 0.000 0.784 79 G HN 0.589 nan 8.290 nan 0.000 0.535 80 H N 0.827 119.951 119.070 0.090 0.000 2.594 80 H HA 0.157 4.713 4.556 -0.000 0.000 0.304 80 H C 1.213 176.602 175.328 0.103 0.000 1.068 80 H CA 0.361 56.475 56.048 0.109 0.000 1.308 80 H CB 1.831 31.682 29.762 0.149 0.000 1.409 80 H HN 0.267 nan 8.280 nan 0.000 0.460 81 S N 2.145 117.893 115.700 0.080 0.000 2.447 81 S HA -0.045 4.425 4.470 -0.000 0.000 0.233 81 S C 0.755 175.225 174.600 -0.217 0.000 1.006 81 S CA 0.443 58.531 58.200 -0.186 0.000 0.957 81 S CB 0.113 63.141 63.200 -0.287 0.000 0.773 81 S HN 0.455 nan 8.310 nan 0.000 0.507 82 T N 1.942 116.502 114.554 0.011 0.000 2.861 82 T HA 0.653 5.003 4.350 -0.000 0.000 0.287 82 T C -1.046 173.682 174.700 0.047 0.000 1.003 82 T CA -0.657 61.413 62.100 -0.050 0.000 0.977 82 T CB 1.442 70.245 68.868 -0.108 0.000 0.996 82 T HN 0.520 nan 8.240 nan 0.000 0.448 83 Y N 0.154 120.329 120.300 -0.208 0.000 2.728 83 Y HA 0.812 5.362 4.550 -0.000 0.000 0.330 83 Y C -2.111 173.508 175.900 -0.469 0.000 1.234 83 Y CA -1.836 56.156 58.100 -0.179 0.000 1.070 83 Y CB 0.984 39.408 38.460 -0.060 0.000 1.300 83 Y HN 0.520 nan 8.280 nan 0.000 0.467 84 Y N 0.942 121.335 120.300 0.156 0.000 2.485 84 Y HA 0.682 5.232 4.550 -0.000 0.000 0.345 84 Y C -0.657 175.250 175.900 0.013 0.000 0.998 84 Y CA -1.266 56.773 58.100 -0.103 0.000 1.059 84 Y CB 2.179 40.346 38.460 -0.488 0.000 1.234 84 Y HN 0.488 nan 8.280 nan 0.000 0.461 85 I N 3.514 124.158 120.570 0.124 0.000 2.354 85 I HA 0.242 4.412 4.170 -0.000 0.000 0.286 85 I C -1.209 175.009 176.117 0.168 0.000 1.007 85 I CA -0.756 60.683 61.300 0.232 0.000 1.167 85 I CB 0.609 38.806 38.000 0.328 0.000 1.320 85 I HN 0.476 nan 8.210 nan 0.000 0.458 86 Y N 5.448 125.957 120.300 0.349 0.000 2.316 86 Y HA 0.336 4.886 4.550 -0.000 0.000 0.331 86 Y C 0.295 176.297 175.900 0.170 0.000 1.083 86 Y CA -0.477 57.787 58.100 0.273 0.000 1.206 86 Y CB 1.080 39.649 38.460 0.182 0.000 1.195 86 Y HN 0.195 nan 8.280 nan 0.000 0.497 87 V N 6.111 126.156 119.914 0.218 0.000 2.394 87 V HA 0.434 4.553 4.120 -0.000 0.000 0.282 87 V C -0.140 175.912 176.094 -0.071 0.000 1.031 87 V CA -0.766 61.510 62.300 -0.041 0.000 0.881 87 V CB 1.026 32.840 31.823 -0.015 0.000 0.982 87 V HN 0.559 nan 8.190 nan 0.000 0.451 88 I N 3.555 124.000 120.570 -0.208 0.000 2.569 88 I HA 0.670 4.840 4.170 -0.000 0.000 0.290 88 I C 0.399 176.405 176.117 -0.184 0.000 1.088 88 I CA -0.571 60.646 61.300 -0.139 0.000 1.047 88 I CB 2.023 39.971 38.000 -0.087 0.000 1.237 88 I HN 0.676 nan 8.210 nan 0.000 0.421 89 A N 3.444 126.188 122.820 -0.126 0.000 2.346 89 A HA 0.594 4.914 4.320 -0.000 0.000 0.252 89 A C 0.337 177.852 177.584 -0.115 0.000 1.089 89 A CA -0.200 51.787 52.037 -0.083 0.000 0.797 89 A CB 0.199 19.243 19.000 0.073 0.000 1.047 89 A HN 0.733 nan 8.150 nan 0.000 0.494 90 T N -1.166 113.362 114.554 -0.042 0.000 2.882 90 T HA 0.683 5.033 4.350 -0.000 0.000 0.287 90 T C -0.189 174.529 174.700 0.029 0.000 0.992 90 T CA 0.112 62.197 62.100 -0.026 0.000 1.076 90 T CB 1.235 70.096 68.868 -0.012 0.000 0.961 90 T HN 1.822 nan 8.240 nan 0.000 0.490 91 A N 3.419 126.242 122.820 0.006 0.000 2.609 91 A HA 0.767 5.087 4.320 -0.000 0.000 0.291 91 A C -2.722 174.839 177.584 -0.040 0.000 1.096 91 A CA -1.780 50.293 52.037 0.060 0.000 0.684 91 A CB 1.234 20.319 19.000 0.141 0.000 1.282 91 A HN 0.521 nan 8.150 nan 0.000 0.412 92 P HA 0.040 nan 4.420 nan 0.000 0.249 92 P C 0.348 177.512 177.300 -0.226 0.000 1.241 92 P CA 0.557 63.569 63.100 -0.146 0.000 0.781 92 P CB -0.064 31.588 31.700 -0.081 0.000 1.088 93 N N -0.932 117.683 118.700 -0.142 0.000 2.314 93 N HA 0.049 4.789 4.740 -0.000 0.000 0.200 93 N C 0.046 175.454 175.510 -0.171 0.000 1.135 93 N CA 0.124 53.114 53.050 -0.100 0.000 0.835 93 N CB -0.301 38.205 38.487 0.031 0.000 0.989 93 N HN 0.167 nan 8.380 nan 0.000 0.478 94 M N 0.597 119.989 119.600 -0.346 0.000 2.300 94 M HA 0.414 4.894 4.480 -0.000 0.000 0.348 94 M C -1.317 174.683 176.300 -0.502 0.000 1.151 94 M CA -0.552 54.607 55.300 -0.235 0.000 1.046 94 M CB 1.349 33.889 32.600 -0.100 0.000 1.647 94 M HN -0.167 nan 8.290 nan 0.000 0.451 95 F N 1.085 121.066 119.950 0.052 0.000 2.547 95 F HA 0.341 4.867 4.527 -0.000 0.000 0.316 95 F C 0.243 176.057 175.800 0.024 0.000 1.121 95 F CA -1.113 56.905 58.000 0.030 0.000 0.911 95 F CB 1.202 40.219 39.000 0.029 0.000 1.179 95 F HN 0.481 nan 8.300 nan 0.000 0.443 96 N N 2.602 121.409 118.700 0.178 0.000 2.406 96 N HA 0.058 4.797 4.740 -0.000 0.000 0.265 96 N C 0.907 176.506 175.510 0.149 0.000 1.203 96 N CA 0.256 53.388 53.050 0.137 0.000 0.945 96 N CB 1.276 39.825 38.487 0.103 0.000 1.165 96 N HN 0.516 nan 8.380 nan 0.000 0.485 97 V N 4.500 124.485 119.914 0.119 0.000 2.332 97 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 97 V C 1.880 178.044 176.094 0.117 0.000 1.055 97 V CA 1.804 64.156 62.300 0.087 0.000 1.038 97 V CB -0.518 31.340 31.823 0.058 0.000 0.651 97 V HN 0.720 nan 8.190 nan 0.000 0.450 98 N N -0.221 118.550 118.700 0.119 0.000 2.270 98 N HA -0.148 4.592 4.740 -0.000 0.000 0.181 98 N C 1.388 177.006 175.510 0.180 0.000 1.016 98 N CA 1.106 54.236 53.050 0.133 0.000 0.870 98 N CB -0.091 38.457 38.487 0.101 0.000 0.979 98 N HN 0.484 nan 8.380 nan 0.000 0.431 99 D N 0.358 120.864 120.400 0.176 0.000 2.149 99 D HA -0.062 4.577 4.640 -0.000 0.000 0.201 99 D C 2.012 178.512 176.300 0.333 0.000 0.972 99 D CA 0.686 54.814 54.000 0.213 0.000 0.835 99 D CB -0.154 40.738 40.800 0.152 0.000 0.966 99 D HN 0.049 nan 8.370 nan 0.000 0.476 100 V N 0.779 120.879 119.914 0.311 0.000 2.488 100 V HA -0.087 4.032 4.120 -0.000 0.000 0.246 100 V C 2.342 178.808 176.094 0.620 0.000 1.046 100 V CA 0.907 63.464 62.300 0.428 0.000 1.053 100 V CB -0.197 31.755 31.823 0.215 0.000 0.679 100 V HN 0.180 nan 8.190 nan 0.000 0.458 101 L N -0.361 121.106 121.223 0.407 0.000 2.509 101 L HA 0.328 4.667 4.340 -0.000 0.000 0.222 101 L C 1.710 178.935 176.870 0.593 0.000 1.123 101 L CA 0.640 55.728 54.840 0.413 0.000 0.856 101 L CB -0.964 41.220 42.059 0.209 0.000 0.985 101 L HN 0.519 nan 8.230 nan 0.000 0.456 102 G N 1.080 110.203 108.800 0.538 0.000 2.614 102 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.303 102 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.303 102 G C 0.923 175.960 174.900 0.228 0.000 1.270 102 G CA 0.470 45.821 45.100 0.417 0.000 0.988 102 G HN 0.359 nan 8.290 nan 0.000 0.551 103 A N -1.567 121.308 122.820 0.092 0.000 2.216 103 A HA 0.305 4.625 4.320 -0.000 0.000 0.214 103 A C 1.856 179.312 177.584 -0.214 0.000 1.160 103 A CA 2.102 54.072 52.037 -0.111 0.000 0.725 103 A CB -0.328 18.537 19.000 -0.225 0.000 0.784 103 A HN 0.752 nan 8.150 nan 0.000 0.472 104 Y N -0.119 120.227 120.300 0.077 0.000 2.490 104 Y HA 0.186 4.735 4.550 -0.000 0.000 0.281 104 Y C 1.508 177.495 175.900 0.144 0.000 1.174 104 Y CA -0.038 58.090 58.100 0.046 0.000 1.295 104 Y CB -0.339 38.019 38.460 -0.170 0.000 1.062 104 Y HN 0.202 nan 8.280 nan 0.000 0.522 105 S N 2.766 118.599 115.700 0.221 0.000 2.596 105 S HA -0.021 4.449 4.470 -0.000 0.000 0.298 105 S C -1.199 173.425 174.600 0.039 0.000 1.255 105 S CA -1.071 57.212 58.200 0.139 0.000 1.083 105 S CB 0.587 63.848 63.200 0.101 0.000 0.837 105 S HN 0.159 nan 8.310 nan 0.000 0.499 106 P HA -0.005 nan 4.420 nan 0.000 0.222 106 P C -0.236 176.718 177.300 -0.576 0.000 1.153 106 P CA 1.105 64.032 63.100 -0.288 0.000 0.798 106 P CB 0.072 31.543 31.700 -0.382 0.000 0.796 107 H N -1.107 117.936 119.070 -0.046 0.000 2.429 107 H HA 0.210 4.766 4.556 -0.000 0.000 0.231 107 H C -1.912 173.400 175.328 -0.027 0.000 1.416 107 H CA -1.414 54.606 56.048 -0.047 0.000 1.443 107 H CB 1.089 30.803 29.762 -0.079 0.000 1.591 107 H HN 0.107 nan 8.280 nan 0.000 0.507 108 P HA -0.131 nan 4.420 nan 0.000 0.225 108 P C 1.126 178.456 177.300 0.050 0.000 1.148 108 P CA 0.896 64.025 63.100 0.049 0.000 0.779 108 P CB 0.379 32.098 31.700 0.033 0.000 0.780 109 D N 0.078 120.509 120.400 0.052 0.000 2.218 109 D HA -0.185 4.455 4.640 -0.000 0.000 0.204 109 D C 1.056 177.377 176.300 0.035 0.000 0.976 109 D CA 0.765 54.788 54.000 0.039 0.000 0.853 109 D CB -0.866 39.954 40.800 0.033 0.000 0.939 109 D HN 0.111 nan 8.370 nan 0.000 0.481 110 D N 1.278 121.702 120.400 0.040 0.000 2.228 110 D HA -0.160 4.479 4.640 -0.000 0.000 0.203 110 D C 0.636 176.960 176.300 0.039 0.000 0.988 110 D CA 0.646 54.660 54.000 0.024 0.000 0.864 110 D CB -0.262 40.542 40.800 0.007 0.000 0.928 110 D HN 0.362 nan 8.370 nan 0.000 0.469 111 Q N 0.940 120.769 119.800 0.048 0.000 2.417 111 Q HA -0.200 4.140 4.340 -0.000 0.000 0.350 111 Q C -0.520 175.523 176.000 0.072 0.000 1.364 111 Q CA 0.577 56.415 55.803 0.059 0.000 1.024 111 Q CB -1.496 27.274 28.738 0.054 0.000 1.235 111 Q HN 0.334 nan 8.270 nan 0.000 0.388 112 D N 0.154 120.600 120.400 0.075 0.000 2.198 112 D HA 0.384 5.024 4.640 -0.000 0.000 0.245 112 D C -0.721 175.643 176.300 0.107 0.000 1.079 112 D CA -0.562 53.494 54.000 0.094 0.000 0.854 112 D CB 1.347 42.199 40.800 0.087 0.000 1.148 112 D HN 0.014 nan 8.370 nan 0.000 0.456 113 V N 3.477 123.460 119.914 0.115 0.000 2.347 113 V HA 0.337 4.457 4.120 -0.000 0.000 0.280 113 V C 0.133 176.306 176.094 0.131 0.000 1.021 113 V CA -0.566 61.803 62.300 0.114 0.000 0.847 113 V CB 1.275 33.151 31.823 0.089 0.000 0.990 113 V HN 0.530 nan 8.190 nan 0.000 0.444 114 S N 3.515 119.307 115.700 0.154 0.000 2.475 114 S HA 0.759 5.229 4.470 -0.000 0.000 0.298 114 S C 0.143 174.897 174.600 0.258 0.000 1.119 114 S CA -0.477 57.822 58.200 0.165 0.000 1.085 114 S CB 1.740 64.955 63.200 0.024 0.000 1.028 114 S HN 0.950 nan 8.310 nan 0.000 0.489 115 A N 2.828 125.777 122.820 0.216 0.000 2.260 115 A HA 0.548 4.868 4.320 -0.000 0.000 0.312 115 A C -0.391 177.311 177.584 0.197 0.000 1.321 115 A CA -0.540 51.609 52.037 0.186 0.000 0.928 115 A CB -0.043 19.008 19.000 0.084 0.000 1.158 115 A HN 0.688 nan 8.150 nan 0.000 0.542 116 L N 3.537 124.901 121.223 0.235 0.000 2.418 116 L HA 0.498 4.837 4.340 -0.000 0.000 0.274 116 L C 1.246 178.058 176.870 -0.097 0.000 1.135 116 L CA 1.850 56.639 54.840 -0.085 0.000 0.870 116 L CB 0.204 42.289 42.059 0.044 0.000 1.154 116 L HN 1.435 nan 8.230 nan 0.000 0.462 117 G N 2.522 111.214 108.800 -0.179 0.000 2.179 117 G HA2 0.036 3.996 3.960 -0.000 0.000 0.260 117 G HA3 0.036 3.996 3.960 -0.000 0.000 0.260 117 G C 0.991 175.867 174.900 -0.039 0.000 0.977 117 G CA 0.232 45.269 45.100 -0.104 0.000 0.641 117 G HN 2.018 nan 8.290 nan 0.000 0.533 118 G N -1.169 107.621 108.800 -0.016 0.000 2.685 118 G HA2 0.160 4.119 3.960 -0.000 0.000 0.387 118 G HA3 0.160 4.119 3.960 -0.000 0.000 0.387 118 G C -0.463 174.448 174.900 0.019 0.000 1.324 118 G CA -0.223 44.884 45.100 0.011 0.000 0.878 118 G HN 1.323 nan 8.290 nan 0.000 0.527 119 I N 2.258 122.838 120.570 0.016 0.000 2.448 119 I HA 0.346 4.516 4.170 -0.000 0.000 0.281 119 I C -2.087 174.047 176.117 0.027 0.000 1.027 119 I CA -2.024 59.280 61.300 0.006 0.000 1.111 119 I CB 2.515 40.505 38.000 -0.017 0.000 1.236 119 I HN 0.325 nan 8.210 nan 0.000 0.452 120 P HA -0.040 nan 4.420 nan 0.000 0.272 120 P C 0.408 177.797 177.300 0.148 0.000 1.223 120 P CA -0.016 63.159 63.100 0.125 0.000 0.784 120 P CB 0.924 32.732 31.700 0.181 0.000 0.923 121 Y N 2.730 123.060 120.300 0.050 0.000 2.181 121 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 121 Y C 2.478 178.457 175.900 0.132 0.000 1.179 121 Y CA 2.840 60.977 58.100 0.062 0.000 1.179 121 Y CB -0.735 37.750 38.460 0.042 0.000 0.973 121 Y HN 0.407 nan 8.280 nan 0.000 0.519 122 S N -0.913 114.935 115.700 0.247 0.000 2.469 122 S HA -0.235 4.235 4.470 -0.000 0.000 0.238 122 S C 1.809 176.547 174.600 0.230 0.000 0.998 122 S CA 1.273 59.597 58.200 0.207 0.000 0.957 122 S CB -0.413 62.956 63.200 0.281 0.000 0.764 122 S HN 0.716 nan 8.310 nan 0.000 0.514 123 Q N 0.136 119.991 119.800 0.091 0.000 2.424 123 Q HA 0.314 4.654 4.340 -0.000 0.000 0.204 123 Q C -0.230 175.782 176.000 0.020 0.000 0.933 123 Q CA 0.033 55.677 55.803 -0.266 0.000 0.929 123 Q CB 0.117 28.555 28.738 -0.499 0.000 1.037 123 Q HN 0.612 nan 8.270 nan 0.000 0.511 124 I N 1.684 122.284 120.570 0.050 0.000 2.308 124 I HA -0.029 4.141 4.170 -0.000 0.000 0.293 124 I C 0.413 176.518 176.117 -0.021 0.000 1.078 124 I CA -0.292 61.015 61.300 0.012 0.000 1.292 124 I CB 0.507 38.483 38.000 -0.041 0.000 1.423 124 I HN 0.196 nan 8.210 nan 0.000 0.493 125 Y N 7.098 127.150 120.300 -0.413 0.000 2.181 125 Y HA -0.005 4.545 4.550 -0.000 0.000 0.288 125 Y C 1.290 176.861 175.900 -0.548 0.000 1.146 125 Y CA 1.612 59.190 58.100 -0.870 0.000 1.164 125 Y CB 0.198 38.138 38.460 -0.868 0.000 0.982 125 Y HN 0.596 nan 8.280 nan 0.000 0.515 126 G N -2.659 105.956 108.800 -0.308 0.000 2.356 126 G HA2 0.351 4.311 3.960 -0.000 0.000 0.281 126 G HA3 0.351 4.311 3.960 -0.000 0.000 0.281 126 G C -2.189 172.630 174.900 -0.135 0.000 1.246 126 G CA -0.436 44.283 45.100 -0.635 0.000 0.889 126 G HN 0.380 nan 8.290 nan 0.000 0.486 127 W N -1.836 119.368 121.300 -0.160 0.000 3.248 127 W HA 0.773 5.433 4.660 -0.001 0.000 0.311 127 W C -2.213 174.177 176.519 -0.215 0.000 1.258 127 W CA -1.795 55.441 57.345 -0.182 0.000 1.191 127 W CB 0.672 29.988 29.460 -0.240 0.000 1.389 127 W HN 0.522 nan 8.180 nan 0.000 0.561 128 Y N 1.488 121.915 120.300 0.212 0.000 2.341 128 Y HA 0.703 5.253 4.550 -0.000 0.000 0.337 128 Y C 1.072 176.984 175.900 0.019 0.000 1.014 128 Y CA -0.821 57.337 58.100 0.096 0.000 1.111 128 Y CB 0.960 39.425 38.460 0.009 0.000 1.194 128 Y HN 0.772 nan 8.280 nan 0.000 0.462 129 R N 1.610 122.170 120.500 0.100 0.000 2.357 129 R HA 0.744 5.084 4.340 -0.000 0.000 0.296 129 R C -1.262 174.839 176.300 -0.330 0.000 1.052 129 R CA -0.646 55.266 56.100 -0.313 0.000 0.988 129 R CB 0.358 30.514 30.300 -0.239 0.000 1.025 129 R HN 0.589 nan 8.270 nan 0.000 0.469 130 V N 3.510 123.083 119.914 -0.569 0.000 2.444 130 V HA 0.386 4.506 4.120 -0.000 0.000 0.294 130 V C -0.406 175.412 176.094 -0.460 0.000 1.022 130 V CA -0.715 61.235 62.300 -0.584 0.000 0.850 130 V CB 1.234 32.397 31.823 -1.099 0.000 0.992 130 V HN 0.949 nan 8.190 nan 0.000 0.426 131 H N 4.566 123.418 119.070 -0.363 0.000 2.547 131 H HA 0.381 4.937 4.556 -0.000 0.000 0.342 131 H C -0.314 174.911 175.328 -0.172 0.000 1.048 131 H CA -0.911 54.927 56.048 -0.349 0.000 1.204 131 H CB 0.989 30.608 29.762 -0.237 0.000 1.493 131 H HN 0.637 nan 8.280 nan 0.000 0.511 132 F N 3.135 122.944 119.950 -0.235 0.000 3.019 132 F HA -0.270 4.256 4.527 -0.000 0.000 0.259 132 F C 1.511 177.288 175.800 -0.038 0.000 0.976 132 F CA 1.422 59.331 58.000 -0.151 0.000 0.876 132 F CB -1.761 37.098 39.000 -0.234 0.000 0.784 132 F HN 0.997 nan 8.300 nan 0.000 0.786 133 G N -1.977 106.874 108.800 0.085 0.000 2.176 133 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.253 133 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.253 133 G C -0.121 174.900 174.900 0.201 0.000 0.979 133 G CA -0.121 45.091 45.100 0.186 0.000 0.641 133 G HN 0.743 nan 8.290 nan 0.000 0.530 134 V N 1.129 121.070 119.914 0.046 0.000 2.417 134 V HA 0.602 4.722 4.120 -0.000 0.000 0.291 134 V C 0.402 176.411 176.094 -0.141 0.000 1.024 134 V CA -0.843 61.456 62.300 -0.001 0.000 0.861 134 V CB 1.706 33.552 31.823 0.038 0.000 0.985 134 V HN 0.202 nan 8.190 nan 0.000 0.436 135 L N 5.241 126.316 121.223 -0.248 0.000 2.404 135 L HA 0.258 4.597 4.340 -0.000 0.000 0.277 135 L C 0.902 177.694 176.870 -0.130 0.000 1.184 135 L CA 0.211 54.893 54.840 -0.263 0.000 1.013 135 L CB 0.038 41.845 42.059 -0.420 0.000 1.318 135 L HN 0.791 nan 8.230 nan 0.000 0.435 136 D N -0.644 119.718 120.400 -0.064 0.000 2.346 136 D HA 0.009 4.648 4.640 -0.000 0.000 0.206 136 D C 0.294 176.598 176.300 0.005 0.000 1.001 136 D CA 0.244 54.234 54.000 -0.016 0.000 0.871 136 D CB 0.227 41.037 40.800 0.017 0.000 0.943 136 D HN 0.402 nan 8.370 nan 0.000 0.518 137 E N 0.440 120.654 120.200 0.022 0.000 2.221 137 E HA 0.234 4.583 4.350 -0.000 0.000 0.268 137 E C -0.086 176.589 176.600 0.125 0.000 0.933 137 E CA -0.914 55.523 56.400 0.061 0.000 0.809 137 E CB 1.314 31.054 29.700 0.067 0.000 1.190 137 E HN -0.021 nan 8.360 nan 0.000 0.406 138 Q N 1.048 120.903 119.800 0.092 0.000 2.443 138 Q HA 0.143 4.483 4.340 -0.000 0.000 0.232 138 Q C -0.113 175.930 176.000 0.071 0.000 1.026 138 Q CA -0.298 55.571 55.803 0.109 0.000 0.924 138 Q CB 0.593 29.346 28.738 0.026 0.000 1.256 138 Q HN 0.450 nan 8.270 nan 0.000 0.519 139 L N 1.510 122.708 121.223 -0.042 0.000 2.540 139 L HA -0.071 4.269 4.340 -0.000 0.000 0.276 139 L C -0.047 176.633 176.870 -0.317 0.000 1.212 139 L CA 0.575 55.153 54.840 -0.436 0.000 0.893 139 L CB 0.119 41.831 42.059 -0.578 0.000 1.138 139 L HN 0.531 nan 8.230 nan 0.000 0.491 140 H N 5.014 123.766 119.070 -0.529 0.000 2.552 140 H HA 0.387 4.942 4.556 -0.000 0.000 0.311 140 H C -0.462 174.271 175.328 -0.992 0.000 1.071 140 H CA -1.060 54.620 56.048 -0.612 0.000 1.307 140 H CB 0.462 29.928 29.762 -0.493 0.000 1.416 140 H HN 0.569 nan 8.280 nan 0.000 0.464 141 R N 3.397 123.614 120.500 -0.472 0.000 2.441 141 R HA 0.034 4.373 4.340 -0.000 0.000 0.284 141 R C -0.181 175.766 176.300 -0.587 0.000 1.070 141 R CA -0.602 55.120 56.100 -0.629 0.000 1.047 141 R CB 0.492 30.485 30.300 -0.511 0.000 1.016 141 R HN 0.650 nan 8.270 nan 0.000 0.477 142 N N 0.787 119.064 118.700 -0.705 0.000 2.408 142 N HA -0.012 4.728 4.740 -0.000 0.000 0.257 142 N C 0.824 176.245 175.510 -0.150 0.000 1.064 142 N CA 0.034 52.837 53.050 -0.413 0.000 0.952 142 N CB 0.968 39.267 38.487 -0.314 0.000 1.093 142 N HN 0.203 nan 8.380 nan 0.000 0.490 143 R N 2.361 122.859 120.500 -0.002 0.000 2.189 143 R HA 0.097 4.436 4.340 -0.000 0.000 0.218 143 R C 1.714 178.058 176.300 0.073 0.000 1.074 143 R CA 1.279 57.396 56.100 0.029 0.000 0.991 143 R CB -0.979 29.360 30.300 0.064 0.000 0.883 143 R HN 0.742 nan 8.270 nan 0.000 0.457 144 G N -1.339 107.549 108.800 0.146 0.000 2.920 144 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.208 144 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.208 144 G C 0.312 175.262 174.900 0.085 0.000 1.159 144 G CA -0.133 45.079 45.100 0.187 0.000 0.784 144 G HN 0.535 nan 8.290 nan 0.000 0.535 145 Y N 1.780 122.019 120.300 -0.102 0.000 2.480 145 Y HA 0.443 4.993 4.550 -0.000 0.000 0.338 145 Y C 0.124 175.963 175.900 -0.101 0.000 1.220 145 Y CA -0.837 57.202 58.100 -0.102 0.000 1.430 145 Y CB 0.691 39.070 38.460 -0.135 0.000 1.311 145 Y HN -0.109 nan 8.280 nan 0.000 0.575 146 R N 5.272 125.301 120.500 -0.785 0.000 2.415 146 R HA 0.087 4.427 4.340 -0.000 0.000 0.292 146 R C -0.103 175.674 176.300 -0.872 0.000 1.295 146 R CA -0.412 55.188 56.100 -0.834 0.000 1.137 146 R CB 0.866 30.430 30.300 -1.227 0.000 1.135 146 R HN 0.881 nan 8.270 nan 0.000 0.560 147 D N 2.352 122.332 120.400 -0.701 0.000 2.144 147 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 147 D C 2.132 178.359 176.300 -0.121 0.000 0.984 147 D CA 1.951 55.766 54.000 -0.308 0.000 0.834 147 D CB 0.633 41.464 40.800 0.051 0.000 0.955 147 D HN 0.547 nan 8.370 nan 0.000 0.465 148 R N -0.182 120.234 120.500 -0.140 0.000 2.148 148 R HA -0.103 4.236 4.340 -0.000 0.000 0.227 148 R C 2.313 178.597 176.300 -0.027 0.000 1.103 148 R CA 1.599 57.669 56.100 -0.051 0.000 0.983 148 R CB -1.944 28.338 30.300 -0.030 0.000 0.874 148 R HN 0.515 nan 8.270 nan 0.000 0.451 149 Y N -1.193 118.897 120.300 -0.351 0.000 2.165 149 Y HA -0.270 4.280 4.550 -0.000 0.000 0.286 149 Y C 1.933 177.433 175.900 -0.667 0.000 1.155 149 Y CA 1.331 59.048 58.100 -0.638 0.000 1.164 149 Y CB 0.056 37.835 38.460 -1.135 0.000 0.978 149 Y HN 0.375 nan 8.280 nan 0.000 0.513 150 Y N -1.768 118.581 120.300 0.083 0.000 2.462 150 Y HA -0.007 4.543 4.550 -0.000 0.000 0.253 150 Y C 2.471 178.397 175.900 0.044 0.000 1.095 150 Y CA 0.269 58.404 58.100 0.060 0.000 1.283 150 Y CB -0.362 38.144 38.460 0.076 0.000 1.138 150 Y HN 0.002 nan 8.280 nan 0.000 0.522 151 S N 0.890 116.672 115.700 0.137 0.000 2.419 151 S HA -0.181 4.289 4.470 -0.000 0.000 0.233 151 S C 1.464 176.103 174.600 0.065 0.000 1.016 151 S CA 1.494 59.755 58.200 0.102 0.000 0.974 151 S CB -0.579 62.664 63.200 0.071 0.000 0.786 151 S HN 0.612 nan 8.310 nan 0.000 0.492 152 N N 1.189 119.916 118.700 0.045 0.000 2.280 152 N HA 0.173 4.913 4.740 -0.000 0.000 0.192 152 N C 0.210 175.735 175.510 0.025 0.000 1.109 152 N CA -0.033 53.031 53.050 0.024 0.000 0.855 152 N CB -0.231 38.258 38.487 0.005 0.000 0.974 152 N HN 0.425 nan 8.380 nan 0.000 0.482 153 L N 0.110 121.362 121.223 0.049 0.000 2.334 153 L HA 0.467 4.807 4.340 -0.000 0.000 0.272 153 L C -0.575 176.322 176.870 0.044 0.000 1.020 153 L CA -0.767 54.101 54.840 0.047 0.000 0.812 153 L CB 1.377 43.484 42.059 0.080 0.000 1.264 153 L HN -0.158 nan 8.230 nan 0.000 0.439 154 D N -0.236 120.171 120.400 0.013 0.000 2.497 154 D HA 0.496 5.136 4.640 -0.000 0.000 0.243 154 D C -0.451 175.824 176.300 -0.041 0.000 1.039 154 D CA -0.526 53.470 54.000 -0.007 0.000 1.052 154 D CB 1.911 42.702 40.800 -0.015 0.000 1.344 154 D HN 0.409 nan 8.370 nan 0.000 0.553 155 I N -0.708 119.826 120.570 -0.061 0.000 2.938 155 I HA 0.485 4.655 4.170 -0.000 0.000 0.285 155 I C 0.196 176.208 176.117 -0.176 0.000 1.182 155 I CA -0.791 60.433 61.300 -0.127 0.000 1.388 155 I CB 0.542 38.480 38.000 -0.103 0.000 1.390 155 I HN 0.246 nan 8.210 nan 0.000 0.600 156 A N 5.383 128.000 122.820 -0.338 0.000 2.498 156 A HA 0.429 4.748 4.320 -0.000 0.000 0.239 156 A C -2.079 175.401 177.584 -0.172 0.000 1.068 156 A CA -1.006 50.841 52.037 -0.317 0.000 0.766 156 A CB -0.891 17.737 19.000 -0.620 0.000 1.003 156 A HN 0.732 nan 8.150 nan 0.000 0.497 157 P HA 0.255 nan 4.420 nan 0.000 0.274 157 P C 0.731 177.984 177.300 -0.078 0.000 1.231 157 P CA 0.319 63.381 63.100 -0.063 0.000 0.790 157 P CB 1.145 32.816 31.700 -0.049 0.000 0.951 158 A N 3.086 125.840 122.820 -0.109 0.000 1.948 158 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 158 A C 2.229 179.338 177.584 -0.792 0.000 1.177 158 A CA 2.303 54.179 52.037 -0.268 0.000 0.636 158 A CB -1.615 17.296 19.000 -0.149 0.000 0.815 158 A HN 0.603 nan 8.150 nan 0.000 0.449 159 A N -0.287 122.191 122.820 -0.570 0.000 1.940 159 A HA -0.193 4.126 4.320 -0.000 0.000 0.219 159 A C 1.600 179.024 177.584 -0.267 0.000 1.176 159 A CA 1.832 53.573 52.037 -0.493 0.000 0.631 159 A CB -0.426 18.531 19.000 -0.072 0.000 0.814 159 A HN 0.481 nan 8.150 nan 0.000 0.446 160 D N -1.038 119.285 120.400 -0.129 0.000 2.340 160 D HA 0.080 4.719 4.640 -0.000 0.000 0.220 160 D C 1.688 178.040 176.300 0.087 0.000 1.039 160 D CA 0.906 54.916 54.000 0.016 0.000 0.866 160 D CB -0.010 40.826 40.800 0.060 0.000 0.913 160 D HN 0.469 nan 8.370 nan 0.000 0.523 161 G N -0.351 108.460 108.800 0.018 0.000 2.744 161 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.211 161 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.211 161 G C 1.097 175.961 174.900 -0.061 0.000 1.146 161 G CA -0.050 45.061 45.100 0.019 0.000 0.787 161 G HN 0.148 nan 8.290 nan 0.000 0.534 162 Y N 1.658 121.953 120.300 -0.008 0.000 2.207 162 Y HA -0.063 4.487 4.550 -0.000 0.000 0.287 162 Y C 2.881 178.723 175.900 -0.095 0.000 1.156 162 Y CA 0.500 58.613 58.100 0.022 0.000 1.182 162 Y CB -0.962 37.487 38.460 -0.018 0.000 0.979 162 Y HN 0.190 nan 8.280 nan 0.000 0.521 163 G N -0.719 107.865 108.800 -0.360 0.000 2.535 163 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.218 163 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.218 163 G C 1.357 176.267 174.900 0.017 0.000 1.122 163 G CA 0.554 45.472 45.100 -0.302 0.000 0.769 163 G HN 0.417 nan 8.290 nan 0.000 0.549 164 L N 0.118 121.319 121.223 -0.037 0.000 2.640 164 L HA 0.312 4.652 4.340 -0.000 0.000 0.230 164 L C 2.821 179.639 176.870 -0.087 0.000 1.123 164 L CA 0.223 55.026 54.840 -0.060 0.000 0.900 164 L CB 0.271 42.207 42.059 -0.204 0.000 1.146 164 L HN 0.196 nan 8.230 nan 0.000 0.484 165 A N 0.499 123.255 122.820 -0.107 0.000 1.940 165 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 165 A C 1.897 179.125 177.584 -0.593 0.000 1.176 165 A CA 1.254 53.019 52.037 -0.454 0.000 0.631 165 A CB -0.876 17.702 19.000 -0.703 0.000 0.814 165 A HN 0.510 nan 8.150 nan 0.000 0.446 166 G N -1.535 107.131 108.800 -0.222 0.000 2.323 166 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.292 166 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.292 166 G C -0.049 174.749 174.900 -0.169 0.000 1.040 166 G CA 0.253 45.355 45.100 0.003 0.000 0.942 166 G HN 0.353 nan 8.290 nan 0.000 0.506 167 F N 0.152 119.824 119.950 -0.464 0.000 2.545 167 F HA 0.370 4.897 4.527 -0.000 0.000 0.348 167 F C -0.871 174.821 175.800 -0.179 0.000 1.163 167 F CA -1.669 55.785 58.000 -0.910 0.000 1.331 167 F CB -0.024 37.891 39.000 -1.809 0.000 1.138 167 F HN -0.010 nan 8.300 nan 0.000 0.602 168 P HA 0.072 nan 4.420 nan 0.000 0.270 168 P C -2.145 175.368 177.300 0.355 0.000 1.223 168 P CA -1.035 62.183 63.100 0.195 0.000 0.785 168 P CB 0.134 31.922 31.700 0.146 0.000 0.923 169 P HA -0.132 nan 4.420 nan 0.000 0.219 169 P C 0.712 178.146 177.300 0.223 0.000 1.146 169 P CA 1.560 64.785 63.100 0.208 0.000 0.808 169 P CB -0.053 31.685 31.700 0.064 0.000 0.779 170 E N -2.551 117.748 120.200 0.165 0.000 2.479 170 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 170 E C 0.291 176.936 176.600 0.075 0.000 1.049 170 E CA -0.222 56.237 56.400 0.099 0.000 0.870 170 E CB -0.394 29.330 29.700 0.040 0.000 0.944 170 E HN 0.440 nan 8.360 nan 0.000 0.492 171 H N 1.271 120.331 119.070 -0.017 0.000 2.848 171 H HA 0.013 4.569 4.556 -0.000 0.000 0.341 171 H C 1.716 176.845 175.328 -0.332 0.000 1.060 171 H CA 0.072 55.954 56.048 -0.277 0.000 1.444 171 H CB 0.716 30.164 29.762 -0.523 0.000 1.446 171 H HN 0.020 nan 8.280 nan 0.000 0.583 172 R N 3.654 123.892 120.500 -0.437 0.000 2.193 172 R HA -0.106 4.234 4.340 -0.000 0.000 0.229 172 R C 1.737 177.845 176.300 -0.320 0.000 1.110 172 R CA 1.113 57.039 56.100 -0.291 0.000 0.988 172 R CB -0.277 29.862 30.300 -0.268 0.000 0.871 172 R HN 0.541 nan 8.270 nan 0.000 0.458 173 A N 1.391 123.798 122.820 -0.688 0.000 1.978 173 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 173 A C 1.587 179.009 177.584 -0.270 0.000 1.170 173 A CA 1.095 52.568 52.037 -0.940 0.000 0.636 173 A CB -1.088 16.380 19.000 -2.552 0.000 0.810 173 A HN 0.642 nan 8.150 nan 0.000 0.448 174 W N -0.456 120.730 121.300 -0.189 0.000 2.721 174 W HA -0.010 4.650 4.660 -0.000 0.000 0.245 174 W C 1.900 178.429 176.519 0.017 0.000 1.276 174 W CA 0.355 57.702 57.345 0.004 0.000 1.342 174 W CB 0.099 29.552 29.460 -0.011 0.000 1.135 174 W HN 0.237 nan 8.180 nan 0.000 0.654 175 R N 0.113 120.728 120.500 0.191 0.000 2.468 175 R HA 0.145 4.485 4.340 -0.000 0.000 0.280 175 R C -0.223 176.127 176.300 0.082 0.000 0.963 175 R CA 0.283 56.447 56.100 0.106 0.000 1.083 175 R CB 0.220 30.555 30.300 0.058 0.000 1.200 175 R HN 0.228 nan 8.270 nan 0.000 0.541 176 E N 0.602 120.884 120.200 0.136 0.000 2.369 176 E HA 0.220 4.569 4.350 -0.000 0.000 0.270 176 E C -0.823 175.817 176.600 0.068 0.000 0.909 176 E CA -0.961 55.511 56.400 0.119 0.000 0.775 176 E CB 1.653 31.479 29.700 0.211 0.000 1.270 176 E HN -0.081 nan 8.360 nan 0.000 0.445 177 E N 2.341 122.512 120.200 -0.049 0.000 2.413 177 E HA 0.019 4.369 4.350 -0.000 0.000 0.263 177 E C -1.571 174.743 176.600 -0.476 0.000 1.015 177 E CA -1.189 55.095 56.400 -0.194 0.000 0.916 177 E CB 0.581 30.206 29.700 -0.125 0.000 0.947 177 E HN 0.347 nan 8.360 nan 0.000 0.440 178 P HA 0.010 nan 4.420 nan 0.000 0.251 178 P C 0.856 177.932 177.300 -0.373 0.000 1.223 178 P CA 0.425 63.113 63.100 -0.686 0.000 0.796 178 P CB 0.213 31.194 31.700 -1.198 0.000 1.068 179 W N 0.104 121.416 121.300 0.021 0.000 2.465 179 W HA 0.045 4.705 4.660 -0.000 0.000 0.268 179 W C 2.002 178.745 176.519 0.372 0.000 1.242 179 W CA -0.054 57.459 57.345 0.280 0.000 1.248 179 W CB -1.033 28.512 29.460 0.143 0.000 1.118 179 W HN -0.014 nan 8.180 nan 0.000 0.587 180 I N 0.868 121.600 120.570 0.270 0.000 2.248 180 I HA -0.366 3.804 4.170 -0.000 0.000 0.248 180 I C 2.392 178.480 176.117 -0.049 0.000 1.107 180 I CA 1.723 63.069 61.300 0.076 0.000 1.373 180 I CB -0.291 37.625 38.000 -0.140 0.000 1.055 180 I HN -0.063 nan 8.210 nan 0.000 0.418 181 H N 0.008 119.117 119.070 0.064 0.000 2.560 181 H HA -0.051 4.504 4.556 -0.000 0.000 0.283 181 H C 0.849 175.973 175.328 -0.340 0.000 1.028 181 H CA 1.053 57.015 56.048 -0.144 0.000 1.221 181 H CB -0.309 29.319 29.762 -0.223 0.000 1.363 181 H HN 0.619 nan 8.280 nan 0.000 0.594 182 H N -1.027 118.220 119.070 0.295 0.000 2.785 182 H HA 0.402 4.958 4.556 -0.000 0.000 0.268 182 H C 0.649 175.986 175.328 0.014 0.000 1.153 182 H CA -0.087 56.100 56.048 0.231 0.000 1.111 182 H CB 0.562 30.552 29.762 0.379 0.000 1.633 182 H HN 0.120 nan 8.280 nan 0.000 0.576 183 A N 3.803 126.641 122.820 0.031 0.000 2.520 183 A HA 0.217 4.536 4.320 -0.000 0.000 0.245 183 A C -1.705 175.593 177.584 -0.477 0.000 1.072 183 A CA -0.816 51.006 52.037 -0.359 0.000 0.761 183 A CB 0.097 19.044 19.000 -0.089 0.000 1.004 183 A HN 0.093 nan 8.150 nan 0.000 0.499 184 P HA 0.243 nan 4.420 nan 0.000 0.272 184 P C -2.771 174.359 177.300 -0.282 0.000 1.240 184 P CA -1.421 61.422 63.100 -0.429 0.000 0.791 184 P CB -0.370 31.065 31.700 -0.442 0.000 0.978 185 P HA 0.045 nan 4.420 nan 0.000 0.267 185 P C 0.930 178.171 177.300 -0.099 0.000 1.209 185 P CA 1.002 64.036 63.100 -0.109 0.000 0.763 185 P CB -0.106 31.549 31.700 -0.074 0.000 0.816 186 G N 2.116 110.870 108.800 -0.076 0.000 2.213 186 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.236 186 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.236 186 G C 0.373 175.245 174.900 -0.046 0.000 0.991 186 G CA 0.313 45.382 45.100 -0.051 0.000 0.629 186 G HN 0.829 nan 8.290 nan 0.000 0.517 187 S N 0.000 115.650 115.700 -0.083 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 187 S CB 0.000 63.100 63.200 -0.166 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517