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 1vq9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 2 R N 0.207 120.702 120.500 -0.008 0.000 2.803 2 R HA 0.574 4.914 4.340 -0.000 0.000 0.276 2 R C -0.150 176.143 176.300 -0.012 0.000 0.978 2 R CA -1.006 55.090 56.100 -0.006 0.000 0.939 2 R CB 1.614 31.916 30.300 0.004 0.000 1.179 2 R HN 0.418 nan 8.270 nan 0.000 0.472 3 R N 2.427 122.919 120.500 -0.014 0.000 2.640 3 R HA 0.085 4.425 4.340 -0.000 0.000 0.270 3 R C 0.684 176.975 176.300 -0.014 0.000 1.024 3 R CA 0.022 56.107 56.100 -0.025 0.000 1.085 3 R CB -0.239 30.044 30.300 -0.029 0.000 0.963 3 R HN 0.627 nan 8.270 nan 0.000 0.426 4 I N -1.142 119.413 120.570 -0.025 0.000 3.021 4 I HA 0.005 4.175 4.170 -0.000 0.000 0.303 4 I C 1.660 177.780 176.117 0.005 0.000 1.044 4 I CA -0.611 60.693 61.300 0.006 0.000 1.266 4 I CB 0.651 38.647 38.000 -0.006 0.000 1.447 4 I HN 0.599 nan 8.210 nan 0.000 0.593 5 Q N 2.666 122.491 119.800 0.042 0.000 2.112 5 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 5 Q C 1.909 177.883 176.000 -0.043 0.000 0.987 5 Q CA 2.478 58.310 55.803 0.047 0.000 0.858 5 Q CB -0.523 28.276 28.738 0.103 0.000 0.905 5 Q HN 1.056 nan 8.270 nan 0.000 0.420 6 G N -0.037 108.742 108.800 -0.035 0.000 2.479 6 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 6 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 6 G C 1.133 175.947 174.900 -0.142 0.000 1.115 6 G CA 0.861 45.914 45.100 -0.079 0.000 0.757 6 G HN 0.458 nan 8.290 nan 0.000 0.560 7 Q N -0.833 118.891 119.800 -0.128 0.000 2.302 7 Q HA 0.094 4.434 4.340 -0.000 0.000 0.202 7 Q C 2.793 178.676 176.000 -0.195 0.000 0.936 7 Q CA 0.167 55.889 55.803 -0.135 0.000 0.886 7 Q CB 0.083 28.769 28.738 -0.088 0.000 0.986 7 Q HN 0.195 nan 8.270 nan 0.000 0.487 8 R N 0.887 121.246 120.500 -0.234 0.000 2.081 8 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 8 R C 2.044 177.923 176.300 -0.701 0.000 1.131 8 R CA 1.304 57.223 56.100 -0.300 0.000 0.960 8 R CB -0.235 29.999 30.300 -0.110 0.000 0.856 8 R HN 0.157 nan 8.270 nan 0.000 0.436 9 R N -0.918 118.924 120.500 -1.096 0.000 2.133 9 R HA -0.167 4.173 4.340 -0.000 0.000 0.245 9 R C 2.299 178.307 176.300 -0.486 0.000 1.137 9 R CA 1.730 57.135 56.100 -1.158 0.000 0.947 9 R CB -1.027 28.915 30.300 -0.598 0.000 0.865 9 R HN 0.437 nan 8.270 nan 0.000 0.437 10 G N 1.027 109.650 108.800 -0.295 0.000 2.475 10 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.220 10 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.220 10 G C 1.264 176.097 174.900 -0.111 0.000 1.125 10 G CA 0.736 45.744 45.100 -0.154 0.000 0.755 10 G HN 0.333 nan 8.290 nan 0.000 0.565 11 R N 0.266 120.691 120.500 -0.125 0.000 2.341 11 R HA 0.071 4.411 4.340 -0.000 0.000 0.213 11 R C 1.819 178.112 176.300 -0.012 0.000 1.082 11 R CA 0.386 56.453 56.100 -0.054 0.000 1.017 11 R CB -0.346 29.931 30.300 -0.038 0.000 0.860 11 R HN 0.378 nan 8.270 nan 0.000 0.473 12 G N 2.286 111.077 108.800 -0.015 0.000 2.356 12 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.296 12 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.296 12 G C 0.316 175.282 174.900 0.109 0.000 1.022 12 G CA 0.682 45.815 45.100 0.055 0.000 0.961 12 G HN 0.485 nan 8.290 nan 0.000 0.510 13 T N -3.016 111.650 114.554 0.186 0.000 2.788 13 T HA 0.594 4.944 4.350 -0.000 0.000 0.287 13 T C 1.629 176.424 174.700 0.159 0.000 1.007 13 T CA 0.641 62.844 62.100 0.172 0.000 1.005 13 T CB 1.599 70.591 68.868 0.206 0.000 1.012 13 T HN 0.611 nan 8.240 nan 0.000 0.530 14 S N 0.474 116.219 115.700 0.074 0.000 2.368 14 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 14 S C 2.108 176.697 174.600 -0.018 0.000 1.044 14 S CA 2.273 60.487 58.200 0.023 0.000 1.062 14 S CB -1.447 61.751 63.200 -0.004 0.000 0.931 14 S HN 0.867 nan 8.310 nan 0.000 0.440 15 T N 0.497 114.995 114.554 -0.093 0.000 2.822 15 T HA -0.099 4.251 4.350 -0.000 0.000 0.270 15 T C 1.035 175.456 174.700 -0.466 0.000 1.064 15 T CA 1.605 63.511 62.100 -0.323 0.000 1.131 15 T CB -0.384 68.167 68.868 -0.529 0.000 0.858 15 T HN 0.537 nan 8.240 nan 0.000 0.483 16 F N -0.189 119.770 119.950 0.015 0.000 2.720 16 F HA 0.360 4.887 4.527 -0.000 0.000 0.301 16 F C 1.371 177.181 175.800 0.017 0.000 1.103 16 F CA -0.630 57.382 58.000 0.019 0.000 1.291 16 F CB 0.171 39.182 39.000 0.017 0.000 1.086 16 F HN -0.215 nan 8.300 nan 0.000 0.592 17 R N 1.076 121.665 120.500 0.149 0.000 2.679 17 R HA 0.523 4.863 4.340 -0.000 0.000 0.269 17 R C 0.075 176.398 176.300 0.039 0.000 1.076 17 R CA -0.156 55.997 56.100 0.088 0.000 1.160 17 R CB 0.568 30.904 30.300 0.059 0.000 1.054 17 R HN 0.106 nan 8.270 nan 0.000 0.507 18 A N 3.151 125.980 122.820 0.016 0.000 2.316 18 A HA 0.307 4.627 4.320 -0.000 0.000 0.284 18 A C -1.889 175.566 177.584 -0.215 0.000 1.115 18 A CA -1.466 50.538 52.037 -0.055 0.000 0.812 18 A CB 0.335 19.353 19.000 0.030 0.000 1.064 18 A HN 0.596 nan 8.150 nan 0.000 0.489 19 P HA 0.024 nan 4.420 nan 0.000 0.262 19 P C 0.647 177.457 177.300 -0.816 0.000 1.647 19 P CA 0.242 63.066 63.100 -0.461 0.000 0.865 19 P CB -0.231 31.219 31.700 -0.417 0.000 1.834 20 S N 1.292 116.638 115.700 -0.589 0.000 2.389 20 S HA -0.222 4.248 4.470 -0.000 0.000 0.231 20 S C 1.815 176.283 174.600 -0.220 0.000 1.052 20 S CA 1.833 59.783 58.200 -0.417 0.000 1.053 20 S CB -1.151 61.998 63.200 -0.084 0.000 0.886 20 S HN 0.636 nan 8.310 nan 0.000 0.456 21 H N 0.779 119.754 119.070 -0.160 0.000 2.518 21 H HA 0.087 4.643 4.556 -0.000 0.000 0.289 21 H C 1.504 176.803 175.328 -0.048 0.000 1.051 21 H CA 0.992 56.996 56.048 -0.072 0.000 1.280 21 H CB -0.313 29.414 29.762 -0.057 0.000 1.380 21 H HN 0.381 nan 8.280 nan 0.000 0.566 22 R N -0.273 119.870 120.500 -0.596 0.000 2.362 22 R HA 0.165 4.505 4.340 -0.000 0.000 0.227 22 R C -0.152 176.145 176.300 -0.005 0.000 0.905 22 R CA -0.236 55.662 56.100 -0.337 0.000 1.067 22 R CB 0.452 30.490 30.300 -0.437 0.000 1.078 22 R HN 0.327 nan 8.270 nan 0.000 0.516 23 Y N 1.298 121.526 120.300 -0.119 0.000 2.319 23 Y HA 0.063 4.613 4.550 -0.000 0.000 0.328 23 Y C 1.422 177.292 175.900 -0.049 0.000 1.133 23 Y CA -0.684 57.371 58.100 -0.074 0.000 1.265 23 Y CB 1.274 39.699 38.460 -0.058 0.000 1.218 23 Y HN -0.130 nan 8.280 nan 0.000 0.508 24 K N 2.604 123.062 120.400 0.097 0.000 1.975 24 K HA 0.132 4.452 4.320 -0.000 0.000 0.217 24 K C 0.063 176.679 176.600 0.027 0.000 1.037 24 K CA 1.042 57.351 56.287 0.037 0.000 0.971 24 K CB -0.053 32.445 32.500 -0.004 0.000 0.749 24 K HN 0.660 nan 8.250 nan 0.000 0.444 25 A N 1.406 124.222 122.820 -0.007 0.000 2.609 25 A HA 0.242 4.562 4.320 -0.000 0.000 0.291 25 A C -1.819 175.740 177.584 -0.040 0.000 1.096 25 A CA -0.914 51.117 52.037 -0.010 0.000 0.684 25 A CB 1.196 20.192 19.000 -0.006 0.000 1.282 25 A HN 0.435 nan 8.150 nan 0.000 0.412 26 D N 0.459 120.837 120.400 -0.036 0.000 2.264 26 D HA 0.360 5.000 4.640 -0.000 0.000 0.249 26 D C -0.485 175.774 176.300 -0.067 0.000 1.070 26 D CA -0.223 53.742 54.000 -0.059 0.000 0.912 26 D CB 1.040 41.810 40.800 -0.050 0.000 1.193 26 D HN 0.403 nan 8.370 nan 0.000 0.427 27 L N 1.443 122.610 121.223 -0.093 0.000 2.923 27 L HA 0.287 4.627 4.340 -0.000 0.000 0.231 27 L C 0.437 177.209 176.870 -0.164 0.000 1.300 27 L CA -0.430 54.351 54.840 -0.100 0.000 1.184 27 L CB -0.359 41.642 42.059 -0.096 0.000 1.511 27 L HN 0.241 nan 8.230 nan 0.000 0.448 28 E N 0.283 120.396 120.200 -0.145 0.000 2.283 28 E HA 0.217 4.567 4.350 -0.000 0.000 0.278 28 E C -0.219 176.291 176.600 -0.149 0.000 1.027 28 E CA -0.766 55.516 56.400 -0.196 0.000 0.843 28 E CB 0.995 30.625 29.700 -0.116 0.000 1.062 28 E HN 0.266 nan 8.360 nan 0.000 0.401 29 H N 2.241 121.294 119.070 -0.028 0.000 3.016 29 H HA 0.002 4.558 4.556 -0.000 0.000 0.345 29 H C 0.531 175.820 175.328 -0.065 0.000 1.066 29 H CA 0.606 56.638 56.048 -0.028 0.000 1.390 29 H CB 0.322 30.073 29.762 -0.018 0.000 1.344 29 H HN 0.289 nan 8.280 nan 0.000 0.605 30 R N 1.660 122.178 120.500 0.029 0.000 2.734 30 R HA 0.055 4.395 4.340 -0.000 0.000 0.266 30 R C 0.187 176.444 176.300 -0.072 0.000 1.044 30 R CA 0.044 56.070 56.100 -0.123 0.000 1.128 30 R CB 0.534 30.623 30.300 -0.352 0.000 1.010 30 R HN 0.489 nan 8.270 nan 0.000 0.461 31 K N 1.668 122.014 120.400 -0.091 0.000 2.264 31 K HA 0.242 4.562 4.320 -0.000 0.000 0.277 31 K C -0.952 175.606 176.600 -0.071 0.000 1.067 31 K CA -0.341 55.910 56.287 -0.059 0.000 0.900 31 K CB 1.560 34.032 32.500 -0.047 0.000 1.124 31 K HN 0.177 nan 8.250 nan 0.000 0.469 32 V N 3.919 123.800 119.914 -0.054 0.000 2.370 32 V HA 0.032 4.152 4.120 -0.000 0.000 0.283 32 V C 0.722 176.799 176.094 -0.029 0.000 1.023 32 V CA -0.513 61.760 62.300 -0.046 0.000 0.857 32 V CB 1.312 33.112 31.823 -0.038 0.000 0.985 32 V HN 0.726 nan 8.190 nan 0.000 0.443 33 E N 2.258 122.443 120.200 -0.025 0.000 2.055 33 E HA -0.149 4.201 4.350 -0.000 0.000 0.209 33 E C 0.654 177.247 176.600 -0.012 0.000 1.036 33 E CA 1.834 58.224 56.400 -0.017 0.000 0.849 33 E CB 0.049 29.741 29.700 -0.013 0.000 0.767 33 E HN 0.803 nan 8.360 nan 0.000 0.461 34 D N -4.345 116.050 120.400 -0.009 0.000 2.926 34 D HA 0.329 4.969 4.640 -0.000 0.000 0.272 34 D C 0.362 176.661 176.300 -0.002 0.000 1.172 34 D CA 0.560 54.557 54.000 -0.006 0.000 0.731 34 D CB 0.805 41.603 40.800 -0.005 0.000 1.282 34 D HN 0.253 nan 8.370 nan 0.000 0.430 35 G N 1.968 110.768 108.800 0.000 0.000 4.045 35 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.261 35 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.261 35 G C 0.342 175.246 174.900 0.007 0.000 1.772 35 G CA 1.351 46.453 45.100 0.004 0.000 1.264 35 G HN 1.092 nan 8.290 nan 0.000 0.609 36 D N -2.407 118.000 120.400 0.011 0.000 4.432 36 D HA -0.118 4.522 4.640 -0.000 0.000 0.104 36 D C 1.389 177.707 176.300 0.029 0.000 0.397 36 D CA 1.655 55.666 54.000 0.018 0.000 0.577 36 D CB -1.301 39.509 40.800 0.016 0.000 1.641 36 D HN 1.574 nan 8.370 nan 0.000 0.021 37 V N 0.117 120.047 119.914 0.026 0.000 3.392 37 V HA 0.200 4.320 4.120 -0.000 0.000 0.273 37 V C 0.462 176.587 176.094 0.052 0.000 1.228 37 V CA 0.207 62.526 62.300 0.032 0.000 1.224 37 V CB -1.058 30.779 31.823 0.024 0.000 0.986 37 V HN 0.226 nan 8.190 nan 0.000 0.494 38 I N 1.928 122.541 120.570 0.072 0.000 2.355 38 I HA 0.840 5.010 4.170 -0.000 0.000 0.288 38 I C 0.233 176.466 176.117 0.192 0.000 0.999 38 I CA -0.414 60.966 61.300 0.134 0.000 1.163 38 I CB 0.893 38.956 38.000 0.105 0.000 1.316 38 I HN 0.429 nan 8.210 nan 0.000 0.454 39 A N 4.466 127.406 122.820 0.199 0.000 2.539 39 A HA 0.980 5.300 4.320 -0.000 0.000 0.296 39 A C -0.389 177.181 177.584 -0.024 0.000 1.073 39 A CA -0.451 51.643 52.037 0.095 0.000 0.700 39 A CB 2.127 21.145 19.000 0.030 0.000 1.296 39 A HN 0.778 nan 8.150 nan 0.000 0.405 40 G N -0.634 107.981 108.800 -0.308 0.000 2.695 40 G HA2 0.638 4.598 3.960 -0.000 0.000 0.290 40 G HA3 0.638 4.598 3.960 -0.000 0.000 0.290 40 G C -1.161 173.527 174.900 -0.353 0.000 1.410 40 G CA -0.415 44.365 45.100 -0.534 0.000 0.844 40 G HN 0.781 nan 8.290 nan 0.000 0.478 41 T N 0.585 114.972 114.554 -0.278 0.000 2.792 41 T HA 0.379 4.729 4.350 -0.000 0.000 0.280 41 T C 0.149 174.754 174.700 -0.159 0.000 0.990 41 T CA -0.315 61.681 62.100 -0.172 0.000 0.960 41 T CB 1.704 70.510 68.868 -0.104 0.000 0.939 41 T HN 0.425 nan 8.240 nan 0.000 0.439 42 V N 4.760 124.600 119.914 -0.124 0.000 2.450 42 V HA -0.025 4.095 4.120 -0.000 0.000 0.264 42 V C 1.442 177.499 176.094 -0.062 0.000 0.996 42 V CA 0.395 62.642 62.300 -0.089 0.000 1.138 42 V CB -0.328 31.458 31.823 -0.062 0.000 1.051 42 V HN 0.850 nan 8.190 nan 0.000 0.470 43 V N 3.158 123.038 119.914 -0.057 0.000 3.461 43 V HA 0.108 4.228 4.120 -0.000 0.000 0.267 43 V C 0.493 176.574 176.094 -0.022 0.000 1.186 43 V CA 1.125 63.404 62.300 -0.036 0.000 1.154 43 V CB -0.553 31.252 31.823 -0.030 0.000 0.802 43 V HN 1.056 nan 8.190 nan 0.000 0.474 44 D N -1.659 118.729 120.400 -0.020 0.000 2.884 44 D HA 0.226 4.866 4.640 -0.000 0.000 0.255 44 D C -1.812 174.484 176.300 -0.007 0.000 1.142 44 D CA -0.510 53.484 54.000 -0.010 0.000 0.726 44 D CB 1.032 41.830 40.800 -0.003 0.000 1.436 44 D HN -0.181 nan 8.370 nan 0.000 0.441 45 I N 2.523 123.092 120.570 -0.002 0.000 2.389 45 I HA 0.376 4.546 4.170 -0.000 0.000 0.288 45 I C 0.139 176.264 176.117 0.013 0.000 0.999 45 I CA -0.398 60.904 61.300 0.002 0.000 1.129 45 I CB 1.108 39.109 38.000 0.002 0.000 1.288 45 I HN 0.384 nan 8.210 nan 0.000 0.444 46 E N 3.529 123.738 120.200 0.016 0.000 2.281 46 E HA 0.368 4.718 4.350 -0.000 0.000 0.262 46 E C -1.025 175.605 176.600 0.050 0.000 0.933 46 E CA -0.923 55.498 56.400 0.034 0.000 0.809 46 E CB 2.270 31.983 29.700 0.022 0.000 1.242 46 E HN 0.491 nan 8.360 nan 0.000 0.418 47 H N 0.664 119.724 119.070 -0.017 0.000 2.580 47 H HA 0.170 4.726 4.556 -0.000 0.000 0.322 47 H C -1.226 174.086 175.328 -0.027 0.000 1.082 47 H CA -0.353 55.682 56.048 -0.022 0.000 1.383 47 H CB 0.917 30.667 29.762 -0.019 0.000 1.450 47 H HN 0.295 nan 8.280 nan 0.000 0.505 48 D N 5.567 125.601 120.400 -0.611 0.000 2.392 48 D HA 0.223 4.863 4.640 -0.000 0.000 0.228 48 D C -1.887 174.029 176.300 -0.639 0.000 1.074 48 D CA -2.633 51.082 54.000 -0.474 0.000 0.838 48 D CB 1.727 42.353 40.800 -0.289 0.000 1.067 48 D HN 0.371 nan 8.370 nan 0.000 0.511 49 P HA -0.144 nan 4.420 nan 0.000 0.216 49 P C 0.923 178.103 177.300 -0.199 0.000 1.150 49 P CA 1.395 64.408 63.100 -0.146 0.000 0.843 49 P CB 0.226 31.972 31.700 0.077 0.000 0.787 50 A N -0.653 121.871 122.820 -0.493 0.000 2.066 50 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 50 A C 1.907 179.280 177.584 -0.352 0.000 1.157 50 A CA 1.216 52.809 52.037 -0.741 0.000 0.670 50 A CB -0.594 17.673 19.000 -1.223 0.000 0.804 50 A HN 0.167 nan 8.150 nan 0.000 0.453 51 R N -1.809 118.525 120.500 -0.276 0.000 2.531 51 R HA 0.262 4.602 4.340 -0.000 0.000 0.316 51 R C 0.212 176.440 176.300 -0.120 0.000 0.955 51 R CA 0.505 56.503 56.100 -0.170 0.000 1.120 51 R CB 0.383 30.587 30.300 -0.159 0.000 1.361 51 R HN 0.222 nan 8.270 nan 0.000 0.534 52 S N 0.380 115.992 115.700 -0.147 0.000 3.581 52 S HA -0.212 4.258 4.470 -0.000 0.000 0.354 52 S C -0.183 174.399 174.600 -0.029 0.000 1.059 52 S CA 0.814 58.996 58.200 -0.031 0.000 1.060 52 S CB -1.033 62.192 63.200 0.042 0.000 0.908 52 S HN 0.639 nan 8.310 nan 0.000 0.475 53 A N 0.671 123.423 122.820 -0.113 0.000 2.527 53 A HA 0.917 5.237 4.320 -0.000 0.000 0.293 53 A C -2.863 174.674 177.584 -0.078 0.000 1.117 53 A CA -1.708 50.294 52.037 -0.058 0.000 0.723 53 A CB 1.470 20.434 19.000 -0.059 0.000 1.313 53 A HN 0.153 nan 8.150 nan 0.000 0.411 54 P HA 0.540 nan 4.420 nan 0.000 0.279 54 P C -1.000 176.277 177.300 -0.038 0.000 1.252 54 P CA -0.282 62.808 63.100 -0.017 0.000 0.811 54 P CB 1.554 33.260 31.700 0.010 0.000 1.035 55 V N 0.711 120.606 119.914 -0.032 0.000 2.711 55 V HA 0.460 4.580 4.120 -0.000 0.000 0.304 55 V C -0.102 175.984 176.094 -0.013 0.000 1.097 55 V CA -0.829 61.453 62.300 -0.031 0.000 0.906 55 V CB 1.781 33.571 31.823 -0.054 0.000 1.015 55 V HN 0.795 nan 8.190 nan 0.000 0.427 56 A N 3.842 126.658 122.820 -0.006 0.000 2.354 56 A HA 0.843 5.163 4.320 -0.000 0.000 0.269 56 A C 0.386 177.972 177.584 0.003 0.000 1.109 56 A CA 0.156 52.191 52.037 -0.004 0.000 0.800 56 A CB 0.914 19.910 19.000 -0.008 0.000 1.045 56 A HN 1.520 nan 8.150 nan 0.000 0.489 57 A N 2.835 125.653 122.820 -0.002 0.000 2.280 57 A HA 0.564 4.884 4.320 -0.000 0.000 0.320 57 A C -0.231 177.343 177.584 -0.016 0.000 1.366 57 A CA -0.355 51.686 52.037 0.007 0.000 0.938 57 A CB -0.068 18.937 19.000 0.007 0.000 1.157 57 A HN 0.831 nan 8.150 nan 0.000 0.536 58 V N 2.637 122.541 119.914 -0.016 0.000 2.539 58 V HA 0.304 4.424 4.120 -0.000 0.000 0.292 58 V C 0.274 176.299 176.094 -0.115 0.000 1.045 58 V CA -0.497 61.719 62.300 -0.139 0.000 0.945 58 V CB 1.655 33.292 31.823 -0.311 0.000 0.993 58 V HN 0.877 nan 8.190 nan 0.000 0.464 59 E N 3.151 123.236 120.200 -0.191 0.000 2.102 59 E HA 0.378 4.728 4.350 -0.000 0.000 0.263 59 E C -1.334 175.172 176.600 -0.157 0.000 0.894 59 E CA -0.324 56.029 56.400 -0.077 0.000 0.746 59 E CB 1.213 30.890 29.700 -0.039 0.000 1.129 59 E HN 0.486 nan 8.360 nan 0.000 0.416 60 F N 1.468 121.421 119.950 0.005 0.000 2.389 60 F HA 0.077 4.604 4.527 -0.000 0.000 0.337 60 F C 1.900 177.703 175.800 0.004 0.000 1.112 60 F CA -0.086 57.917 58.000 0.005 0.000 1.192 60 F CB 0.654 39.658 39.000 0.007 0.000 1.185 60 F HN 0.511 nan 8.300 nan 0.000 0.552 61 E N 0.975 121.278 120.200 0.172 0.000 2.113 61 E HA -0.297 4.053 4.350 -0.000 0.000 0.210 61 E C 1.215 177.870 176.600 0.091 0.000 1.040 61 E CA 1.980 58.439 56.400 0.099 0.000 0.847 61 E CB -0.239 29.514 29.700 0.088 0.000 0.755 61 E HN 0.656 nan 8.360 nan 0.000 0.459 62 D N -0.713 119.751 120.400 0.106 0.000 2.348 62 D HA -0.009 4.631 4.640 -0.000 0.000 0.248 62 D C 1.015 177.354 176.300 0.065 0.000 1.142 62 D CA 0.837 54.878 54.000 0.068 0.000 0.904 62 D CB 0.001 40.829 40.800 0.046 0.000 0.901 62 D HN 0.361 nan 8.370 nan 0.000 0.523 63 G N 0.895 109.746 108.800 0.084 0.000 2.147 63 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 63 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 63 G C -0.490 174.460 174.900 0.083 0.000 1.005 63 G CA -0.157 44.986 45.100 0.071 0.000 0.713 63 G HN 0.396 nan 8.290 nan 0.000 0.515 64 D N 0.236 120.711 120.400 0.126 0.000 2.428 64 D HA 0.355 4.995 4.640 -0.000 0.000 0.221 64 D C 0.659 177.086 176.300 0.211 0.000 1.123 64 D CA -0.382 53.687 54.000 0.114 0.000 0.869 64 D CB 0.996 41.815 40.800 0.031 0.000 1.032 64 D HN 0.296 nan 8.370 nan 0.000 0.506 65 R N 2.908 123.492 120.500 0.140 0.000 2.216 65 R HA 0.336 4.676 4.340 -0.000 0.000 0.332 65 R C -0.708 175.669 176.300 0.128 0.000 1.056 65 R CA -0.074 56.109 56.100 0.138 0.000 0.901 65 R CB 0.288 30.633 30.300 0.075 0.000 1.039 65 R HN 0.303 nan 8.270 nan 0.000 0.456 66 R N 3.413 124.019 120.500 0.177 0.000 2.739 66 R HA 0.442 4.782 4.340 -0.000 0.000 0.271 66 R C -0.845 175.529 176.300 0.124 0.000 1.010 66 R CA -0.967 55.212 56.100 0.131 0.000 0.897 66 R CB 1.644 32.017 30.300 0.121 0.000 1.236 66 R HN 0.386 nan 8.270 nan 0.000 0.466 67 L N 2.322 123.588 121.223 0.070 0.000 2.350 67 L HA 0.515 4.855 4.340 -0.000 0.000 0.275 67 L C -0.103 176.800 176.870 0.055 0.000 1.099 67 L CA -0.404 54.464 54.840 0.047 0.000 0.808 67 L CB 0.992 43.058 42.059 0.012 0.000 1.149 67 L HN 0.487 nan 8.230 nan 0.000 0.442 68 I N 2.522 123.122 120.570 0.050 0.000 2.785 68 I HA 0.264 4.434 4.170 -0.000 0.000 0.302 68 I C -0.815 175.313 176.117 0.018 0.000 1.069 68 I CA -1.074 60.260 61.300 0.056 0.000 1.045 68 I CB 2.345 40.408 38.000 0.105 0.000 1.236 68 I HN 0.378 nan 8.210 nan 0.000 0.429 69 L N 6.805 128.033 121.223 0.008 0.000 2.485 69 L HA 0.356 4.696 4.340 -0.000 0.000 0.279 69 L C 0.139 177.018 176.870 0.013 0.000 1.124 69 L CA 0.239 55.074 54.840 -0.009 0.000 0.888 69 L CB 0.256 42.301 42.059 -0.023 0.000 1.217 69 L HN 0.596 nan 8.230 nan 0.000 0.464 70 A N 7.763 130.584 122.820 0.001 0.000 2.438 70 A HA 0.516 4.836 4.320 -0.000 0.000 0.280 70 A C -2.268 175.321 177.584 0.008 0.000 1.160 70 A CA -0.982 51.058 52.037 0.006 0.000 0.821 70 A CB -0.682 18.316 19.000 -0.003 0.000 1.101 70 A HN 0.652 nan 8.150 nan 0.000 0.515 71 P HA 0.202 nan 4.420 nan 0.000 0.276 71 P C -0.071 177.234 177.300 0.007 0.000 1.261 71 P CA -0.614 62.495 63.100 0.015 0.000 0.800 71 P CB 0.558 32.271 31.700 0.022 0.000 1.066 72 E N 0.494 120.697 120.200 0.006 0.000 2.373 72 E HA 0.322 4.672 4.350 -0.000 0.000 0.267 72 E C 0.220 176.821 176.600 0.001 0.000 1.032 72 E CA 0.017 56.418 56.400 0.002 0.000 0.889 72 E CB -0.387 29.314 29.700 0.001 0.000 0.984 72 E HN 0.702 nan 8.360 nan 0.000 0.425 73 G N 2.345 111.144 108.800 -0.002 0.000 2.341 73 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.278 73 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.278 73 G C -0.634 174.263 174.900 -0.005 0.000 1.111 73 G CA 0.039 45.137 45.100 -0.004 0.000 0.982 73 G HN 0.457 nan 8.290 nan 0.000 0.502 74 V N -0.113 119.797 119.914 -0.006 0.000 2.488 74 V HA 0.825 4.945 4.120 -0.000 0.000 0.293 74 V C 0.741 176.827 176.094 -0.012 0.000 1.027 74 V CA -0.055 62.239 62.300 -0.010 0.000 0.862 74 V CB 1.501 33.319 31.823 -0.008 0.000 1.008 74 V HN 1.000 nan 8.190 nan 0.000 0.428 75 G N 2.699 111.489 108.800 -0.016 0.000 2.667 75 G HA2 0.669 4.629 3.960 -0.000 0.000 0.310 75 G HA3 0.669 4.629 3.960 -0.000 0.000 0.310 75 G C -0.528 174.359 174.900 -0.022 0.000 1.259 75 G CA -0.806 44.284 45.100 -0.016 0.000 1.019 75 G HN 0.511 nan 8.290 nan 0.000 0.496 76 V N 0.420 120.322 119.914 -0.020 0.000 2.872 76 V HA 0.430 4.550 4.120 -0.000 0.000 0.307 76 V C 1.725 177.803 176.094 -0.028 0.000 1.072 76 V CA 1.789 64.074 62.300 -0.025 0.000 1.148 76 V CB 0.536 32.347 31.823 -0.020 0.000 0.954 76 V HN 1.894 nan 8.190 nan 0.000 0.490 77 G N 3.466 112.245 108.800 -0.035 0.000 2.420 77 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.221 77 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.221 77 G C -0.036 174.839 174.900 -0.042 0.000 1.117 77 G CA 0.118 45.197 45.100 -0.035 0.000 0.657 77 G HN 0.745 nan 8.290 nan 0.000 0.512 78 D N 1.574 121.950 120.400 -0.039 0.000 2.478 78 D HA 0.443 5.083 4.640 -0.000 0.000 0.234 78 D C 0.524 176.788 176.300 -0.059 0.000 1.154 78 D CA 0.869 54.845 54.000 -0.041 0.000 0.874 78 D CB 0.670 41.450 40.800 -0.034 0.000 1.198 78 D HN 0.667 nan 8.370 nan 0.000 0.455 79 E N 0.986 121.154 120.200 -0.054 0.000 2.195 79 E HA 0.515 4.865 4.350 -0.000 0.000 0.271 79 E C -1.208 175.354 176.600 -0.062 0.000 0.923 79 E CA -0.729 55.628 56.400 -0.071 0.000 0.790 79 E CB 0.747 30.414 29.700 -0.055 0.000 1.155 79 E HN 0.325 nan 8.360 nan 0.000 0.402 80 L N 2.888 124.058 121.223 -0.089 0.000 2.354 80 L HA 0.495 4.835 4.340 -0.000 0.000 0.269 80 L C -0.508 176.353 176.870 -0.014 0.000 1.005 80 L CA -0.943 53.867 54.840 -0.049 0.000 0.819 80 L CB 1.998 44.023 42.059 -0.056 0.000 1.311 80 L HN 0.562 nan 8.230 nan 0.000 0.423 81 Q N 1.571 121.390 119.800 0.032 0.000 2.375 81 Q HA 0.696 5.035 4.340 -0.000 0.000 0.271 81 Q C -1.432 174.622 176.000 0.089 0.000 1.074 81 Q CA -0.865 54.978 55.803 0.068 0.000 0.808 81 Q CB 3.427 32.188 28.738 0.038 0.000 1.327 81 Q HN 0.340 nan 8.270 nan 0.000 0.441 82 V N 1.107 121.093 119.914 0.119 0.000 2.447 82 V HA 0.913 5.033 4.120 -0.000 0.000 0.292 82 V C 0.011 176.124 176.094 0.033 0.000 1.021 82 V CA -0.380 61.965 62.300 0.075 0.000 0.850 82 V CB 1.193 33.082 31.823 0.111 0.000 1.005 82 V HN 0.951 nan 8.190 nan 0.000 0.426 83 G N 2.425 111.228 108.800 0.005 0.000 2.321 83 G HA2 0.327 4.287 3.960 -0.000 0.000 0.298 83 G HA3 0.327 4.287 3.960 -0.000 0.000 0.298 83 G C 0.018 174.916 174.900 -0.004 0.000 1.385 83 G CA 0.013 45.112 45.100 -0.002 0.000 0.856 83 G HN 0.339 nan 8.290 nan 0.000 0.584 84 V N 0.357 120.270 119.914 -0.003 0.000 2.324 84 V HA -0.134 3.986 4.120 -0.000 0.000 0.250 84 V C 2.615 178.713 176.094 0.006 0.000 1.060 84 V CA 2.723 65.024 62.300 0.002 0.000 1.042 84 V CB -0.439 31.386 31.823 0.003 0.000 0.650 84 V HN 0.678 nan 8.190 nan 0.000 0.450 85 S N -0.374 115.330 115.700 0.007 0.000 2.631 85 S HA 0.427 4.897 4.470 -0.000 0.000 0.217 85 S C 0.936 175.542 174.600 0.010 0.000 0.958 85 S CA 0.272 58.478 58.200 0.009 0.000 0.920 85 S CB -0.212 62.993 63.200 0.009 0.000 0.776 85 S HN 0.589 nan 8.310 nan 0.000 0.517 86 A N 1.896 124.722 122.820 0.010 0.000 2.492 86 A HA 0.180 4.500 4.320 -0.000 0.000 0.236 86 A C 0.455 178.044 177.584 0.007 0.000 1.078 86 A CA -0.147 51.898 52.037 0.012 0.000 0.773 86 A CB 0.128 19.136 19.000 0.014 0.000 1.023 86 A HN 0.447 nan 8.150 nan 0.000 0.504 87 E N 0.241 120.445 120.200 0.007 0.000 2.373 87 E HA 0.253 4.603 4.350 -0.000 0.000 0.263 87 E C -0.512 176.088 176.600 0.000 0.000 1.073 87 E CA -0.340 56.061 56.400 0.002 0.000 0.894 87 E CB 0.366 30.067 29.700 0.001 0.000 1.008 87 E HN 0.517 nan 8.360 nan 0.000 0.420 88 I N 3.429 123.997 120.570 -0.003 0.000 2.330 88 I HA 0.136 4.306 4.170 -0.000 0.000 0.280 88 I C -0.010 176.103 176.117 -0.006 0.000 1.069 88 I CA -0.036 61.260 61.300 -0.006 0.000 1.873 88 I CB -0.465 37.528 38.000 -0.012 0.000 1.476 88 I HN 0.296 nan 8.210 nan 0.000 0.813 89 A N 4.636 127.455 122.820 -0.003 0.000 2.380 89 A HA 0.792 5.112 4.320 -0.000 0.000 0.315 89 A C -2.672 174.913 177.584 0.001 0.000 1.101 89 A CA -1.849 50.187 52.037 -0.003 0.000 0.771 89 A CB 0.997 19.995 19.000 -0.004 0.000 1.287 89 A HN 0.106 nan 8.150 nan 0.000 0.436 90 P HA 0.279 nan 4.420 nan 0.000 0.262 90 P C 0.973 178.278 177.300 0.007 0.000 1.182 90 P CA 2.165 65.268 63.100 0.005 0.000 0.761 90 P CB 0.622 32.323 31.700 0.002 0.000 0.795 91 G N 1.590 110.399 108.800 0.016 0.000 2.175 91 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 91 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 91 G C 0.179 175.096 174.900 0.028 0.000 0.982 91 G CA -0.378 44.734 45.100 0.021 0.000 0.641 91 G HN 0.545 nan 8.290 nan 0.000 0.527 92 N N 0.446 119.159 118.700 0.022 0.000 2.417 92 N HA 0.679 5.419 4.740 -0.000 0.000 0.300 92 N C -0.278 175.238 175.510 0.010 0.000 1.102 92 N CA 0.067 53.130 53.050 0.023 0.000 0.886 92 N CB 1.466 39.961 38.487 0.013 0.000 1.203 92 N HN 0.111 nan 8.380 nan 0.000 0.496 93 T N 2.265 116.819 114.554 -0.001 0.000 2.859 93 T HA 0.805 5.155 4.350 -0.000 0.000 0.281 93 T C -0.545 174.109 174.700 -0.077 0.000 1.005 93 T CA -0.618 61.435 62.100 -0.078 0.000 1.025 93 T CB 0.332 69.105 68.868 -0.159 0.000 0.977 93 T HN 0.442 nan 8.240 nan 0.000 0.458 94 L N 0.061 121.224 121.223 -0.100 0.000 2.866 94 L HA 0.643 4.982 4.340 -0.000 0.000 0.262 94 L C -3.151 173.687 176.870 -0.053 0.000 0.986 94 L CA -2.485 52.319 54.840 -0.061 0.000 0.925 94 L CB 1.586 43.632 42.059 -0.021 0.000 1.484 94 L HN 0.297 nan 8.230 nan 0.000 0.414 95 P HA 0.118 nan 4.420 nan 0.000 0.266 95 P C 0.990 178.309 177.300 0.032 0.000 1.195 95 P CA -0.150 62.947 63.100 -0.006 0.000 0.768 95 P CB 1.249 32.947 31.700 -0.003 0.000 0.838 96 L N 2.555 123.808 121.223 0.050 0.000 2.064 96 L HA -0.333 4.007 4.340 -0.000 0.000 0.216 96 L C 2.650 179.663 176.870 0.238 0.000 1.077 96 L CA 2.283 57.192 54.840 0.114 0.000 0.766 96 L CB -1.125 40.995 42.059 0.101 0.000 0.890 96 L HN 0.437 nan 8.230 nan 0.000 0.435 97 A N -0.179 122.712 122.820 0.117 0.000 1.903 97 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 97 A C 2.106 179.887 177.584 0.329 0.000 1.191 97 A CA 2.010 54.116 52.037 0.114 0.000 0.638 97 A CB -0.460 18.533 19.000 -0.012 0.000 0.823 97 A HN 0.443 nan 8.150 nan 0.000 0.451 98 E N -0.157 120.132 120.200 0.148 0.000 2.338 98 E HA -0.018 4.332 4.350 -0.000 0.000 0.197 98 E C 0.387 177.018 176.600 0.052 0.000 1.007 98 E CA 0.161 56.615 56.400 0.090 0.000 0.849 98 E CB -0.301 29.424 29.700 0.042 0.000 0.774 98 E HN 0.507 nan 8.360 nan 0.000 0.506 99 I N 4.300 124.905 120.570 0.058 0.000 2.471 99 I HA 0.079 4.249 4.170 -0.000 0.000 0.286 99 I C -2.006 174.010 176.117 -0.168 0.000 1.079 99 I CA -2.319 58.968 61.300 -0.022 0.000 1.398 99 I CB 0.199 38.206 38.000 0.011 0.000 1.403 99 I HN -0.209 nan 8.210 nan 0.000 0.530 100 P HA 0.125 nan 4.420 nan 0.000 0.275 100 P C -0.269 176.913 177.300 -0.197 0.000 1.227 100 P CA -0.355 62.631 63.100 -0.190 0.000 0.781 100 P CB 0.729 32.369 31.700 -0.100 0.000 0.906 101 E N 0.968 121.027 120.200 -0.236 0.000 2.442 101 E HA 0.154 4.504 4.350 -0.000 0.000 0.260 101 E C 1.163 177.716 176.600 -0.078 0.000 1.148 101 E CA 0.384 56.696 56.400 -0.147 0.000 0.976 101 E CB -0.307 29.328 29.700 -0.108 0.000 0.967 101 E HN 0.778 nan 8.360 nan 0.000 0.454 102 G N 0.053 108.825 108.800 -0.046 0.000 2.166 102 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 102 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 102 G C 0.027 174.912 174.900 -0.024 0.000 0.986 102 G CA 0.306 45.389 45.100 -0.029 0.000 0.683 102 G HN 0.305 nan 8.290 nan 0.000 0.527 103 V N 1.451 121.349 119.914 -0.027 0.000 2.347 103 V HA 0.404 4.524 4.120 -0.000 0.000 0.280 103 V C -1.768 174.324 176.094 -0.004 0.000 1.021 103 V CA -1.762 60.528 62.300 -0.018 0.000 0.847 103 V CB 1.801 33.609 31.823 -0.024 0.000 0.990 103 V HN 0.056 nan 8.190 nan 0.000 0.444 104 P HA 0.160 nan 4.420 nan 0.000 0.263 104 P C -0.572 176.739 177.300 0.018 0.000 1.195 104 P CA 0.394 63.499 63.100 0.009 0.000 0.762 104 P CB 0.608 32.313 31.700 0.007 0.000 0.799 105 V N 1.632 121.563 119.914 0.029 0.000 3.102 105 V HA 0.859 4.979 4.120 -0.000 0.000 0.312 105 V C -0.260 175.870 176.094 0.059 0.000 1.135 105 V CA -1.009 61.316 62.300 0.043 0.000 1.022 105 V CB 1.704 33.556 31.823 0.048 0.000 1.056 105 V HN 0.772 nan 8.190 nan 0.000 0.436 106 C N 0.136 119.482 119.300 0.076 0.000 3.080 106 C HA 0.851 5.311 4.460 -0.000 0.000 0.307 106 C C 0.012 175.078 174.990 0.126 0.000 1.311 106 C CA -0.276 58.795 59.018 0.089 0.000 1.533 106 C CB 0.803 28.582 27.740 0.064 0.000 1.970 106 C HN 1.693 nan 8.230 nan 0.000 0.467 107 N N -0.025 118.742 118.700 0.112 0.000 2.708 107 N HA -0.144 4.596 4.740 -0.000 0.000 0.255 107 N C -0.648 174.977 175.510 0.192 0.000 1.046 107 N CA 0.733 53.841 53.050 0.095 0.000 0.715 107 N CB -0.964 37.559 38.487 0.059 0.000 0.895 107 N HN 0.843 nan 8.380 nan 0.000 0.545 108 V N 1.300 121.329 119.914 0.191 0.000 2.498 108 V HA 0.194 4.314 4.120 -0.000 0.000 0.279 108 V C 1.031 177.223 176.094 0.164 0.000 1.048 108 V CA -0.524 61.914 62.300 0.231 0.000 0.967 108 V CB 1.367 33.366 31.823 0.294 0.000 0.988 108 V HN 0.275 nan 8.190 nan 0.000 0.473 109 E N 2.290 122.577 120.200 0.145 0.000 2.373 109 E HA 0.124 4.474 4.350 -0.000 0.000 0.267 109 E C 0.802 177.440 176.600 0.063 0.000 1.032 109 E CA -0.030 56.397 56.400 0.044 0.000 0.889 109 E CB 1.194 30.941 29.700 0.080 0.000 0.984 109 E HN 0.687 nan 8.360 nan 0.000 0.425 110 S N 1.966 117.615 115.700 -0.085 0.000 2.336 110 S HA -0.071 4.399 4.470 -0.000 0.000 0.216 110 S C 0.900 175.551 174.600 0.085 0.000 1.032 110 S CA 0.571 58.806 58.200 0.058 0.000 0.973 110 S CB 0.259 63.383 63.200 -0.127 0.000 0.888 110 S HN 0.393 nan 8.310 nan 0.000 0.455 111 S N 2.330 118.042 115.700 0.020 0.000 2.478 111 S HA 0.523 4.993 4.470 -0.000 0.000 0.312 111 S C -2.922 171.690 174.600 0.020 0.000 1.094 111 S CA -2.082 56.133 58.200 0.025 0.000 1.081 111 S CB 1.399 64.604 63.200 0.010 0.000 1.007 111 S HN 0.235 nan 8.310 nan 0.000 0.475 112 P HA 0.101 nan 4.420 nan 0.000 0.257 112 P C 0.851 178.161 177.300 0.016 0.000 1.162 112 P CA 1.341 64.455 63.100 0.023 0.000 0.762 112 P CB 0.023 31.733 31.700 0.016 0.000 0.753 113 G N 4.075 112.890 108.800 0.024 0.000 2.213 113 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.226 113 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.226 113 G C 0.689 175.595 174.900 0.010 0.000 0.992 113 G CA 0.411 45.522 45.100 0.018 0.000 0.632 113 G HN 0.552 nan 8.290 nan 0.000 0.511 114 D N 0.208 120.609 120.400 0.001 0.000 2.263 114 D HA 0.319 4.959 4.640 -0.000 0.000 0.208 114 D C 2.043 178.320 176.300 -0.039 0.000 0.971 114 D CA 2.015 55.999 54.000 -0.027 0.000 0.867 114 D CB -0.614 40.155 40.800 -0.052 0.000 0.929 114 D HN 1.781 nan 8.370 nan 0.000 0.492 115 G N -1.521 107.275 108.800 -0.008 0.000 2.184 115 G HA2 0.166 4.126 3.960 -0.000 0.000 0.206 115 G HA3 0.166 4.126 3.960 -0.000 0.000 0.206 115 G C 0.670 175.448 174.900 -0.205 0.000 0.995 115 G CA 0.045 45.109 45.100 -0.059 0.000 0.651 115 G HN 1.393 nan 8.290 nan 0.000 0.511 116 G N -0.908 107.821 108.800 -0.117 0.000 3.226 116 G HA2 0.431 4.391 3.960 -0.000 0.000 0.685 116 G HA3 0.431 4.391 3.960 -0.000 0.000 0.685 116 G C -0.052 174.723 174.900 -0.209 0.000 1.207 116 G CA 0.488 45.494 45.100 -0.156 0.000 0.877 116 G HN 0.710 nan 8.290 nan 0.000 0.585 117 K N 0.647 120.871 120.400 -0.294 0.000 2.556 117 K HA 0.238 4.558 4.320 -0.000 0.000 0.201 117 K C 0.602 176.946 176.600 -0.426 0.000 1.423 117 K CA 0.503 56.508 56.287 -0.470 0.000 1.010 117 K CB 0.567 32.572 32.500 -0.825 0.000 1.409 117 K HN 0.448 nan 8.250 nan 0.000 0.538 118 F N 1.615 121.570 119.950 0.009 0.000 2.432 118 F HA 0.512 5.039 4.527 -0.000 0.000 0.329 118 F C 0.602 176.409 175.800 0.012 0.000 1.076 118 F CA -0.917 57.090 58.000 0.011 0.000 1.018 118 F CB 1.201 40.212 39.000 0.018 0.000 1.201 118 F HN 0.080 nan 8.300 nan 0.000 0.489 119 A N 2.434 125.387 122.820 0.222 0.000 2.060 119 A HA -0.200 4.120 4.320 -0.000 0.000 0.267 119 A C 0.602 178.230 177.584 0.072 0.000 1.378 119 A CA 0.467 52.576 52.037 0.119 0.000 0.733 119 A CB -1.219 17.848 19.000 0.112 0.000 1.188 119 A HN 0.884 nan 8.150 nan 0.000 0.311 120 R N -0.406 120.119 120.500 0.043 0.000 2.541 120 R HA 0.434 4.774 4.340 -0.000 0.000 0.332 120 R C 0.756 177.052 176.300 -0.006 0.000 0.951 120 R CA 0.469 56.573 56.100 0.005 0.000 1.136 120 R CB 0.528 30.812 30.300 -0.025 0.000 1.449 120 R HN 1.179 nan 8.270 nan 0.000 0.531 121 A N 1.426 124.251 122.820 0.008 0.000 2.272 121 A HA 0.446 4.766 4.320 -0.000 0.000 0.275 121 A C 0.275 177.858 177.584 -0.002 0.000 1.096 121 A CA -0.249 51.787 52.037 -0.001 0.000 0.822 121 A CB 0.538 19.545 19.000 0.011 0.000 1.088 121 A HN 0.140 nan 8.150 nan 0.000 0.495 122 S N -0.048 115.647 115.700 -0.007 0.000 2.593 122 S HA 0.310 4.780 4.470 -0.000 0.000 0.300 122 S C 1.392 175.992 174.600 -0.001 0.000 1.267 122 S CA 1.035 59.231 58.200 -0.007 0.000 1.065 122 S CB -0.099 63.096 63.200 -0.009 0.000 0.807 122 S HN 2.136 nan 8.310 nan 0.000 0.499 123 G N 1.810 110.610 108.800 -0.001 0.000 2.449 123 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.304 123 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.304 123 G C 0.235 175.139 174.900 0.007 0.000 0.962 123 G CA 0.663 45.764 45.100 0.002 0.000 0.943 123 G HN 1.229 nan 8.290 nan 0.000 0.514 124 V N -2.790 117.131 119.914 0.012 0.000 3.177 124 V HA 1.006 5.126 4.120 -0.000 0.000 0.319 124 V C -0.280 175.828 176.094 0.023 0.000 1.125 124 V CA -0.823 61.487 62.300 0.017 0.000 1.029 124 V CB 2.278 34.115 31.823 0.023 0.000 1.119 124 V HN 1.281 nan 8.190 nan 0.000 0.452 125 N N -0.181 118.534 118.700 0.025 0.000 2.815 125 N HA 0.671 5.411 4.740 -0.000 0.000 0.253 125 N C -1.015 174.511 175.510 0.027 0.000 1.202 125 N CA -0.029 53.038 53.050 0.029 0.000 0.925 125 N CB 1.421 39.921 38.487 0.022 0.000 1.622 125 N HN 1.272 nan 8.380 nan 0.000 0.497 126 A N 0.528 123.369 122.820 0.036 0.000 2.293 126 A HA 0.661 4.981 4.320 -0.000 0.000 0.302 126 A C -0.519 177.076 177.584 0.017 0.000 1.119 126 A CA -0.340 51.711 52.037 0.023 0.000 0.823 126 A CB 1.042 20.067 19.000 0.042 0.000 1.097 126 A HN 0.713 nan 8.150 nan 0.000 0.491 127 Q N 1.109 120.912 119.800 0.005 0.000 2.357 127 Q HA 0.491 4.831 4.340 -0.000 0.000 0.266 127 Q C -1.255 174.748 176.000 0.006 0.000 1.021 127 Q CA -0.482 55.323 55.803 0.004 0.000 0.784 127 Q CB 1.174 29.910 28.738 -0.002 0.000 1.243 127 Q HN 0.689 nan 8.270 nan 0.000 0.465 128 L N 5.464 126.694 121.223 0.012 0.000 2.418 128 L HA 0.236 4.576 4.340 -0.000 0.000 0.274 128 L C -0.861 176.016 176.870 0.011 0.000 1.135 128 L CA 0.814 55.667 54.840 0.022 0.000 0.870 128 L CB 0.062 42.135 42.059 0.025 0.000 1.154 128 L HN 0.982 nan 8.230 nan 0.000 0.462 129 L N 2.412 123.648 121.223 0.023 0.000 3.076 129 L HA 0.295 4.635 4.340 -0.000 0.000 0.173 129 L C 0.666 177.557 176.870 0.034 0.000 1.343 129 L CA -0.109 54.740 54.840 0.016 0.000 0.894 129 L CB -0.278 41.787 42.059 0.010 0.000 1.372 129 L HN 0.492 nan 8.230 nan 0.000 0.565 130 T N -0.551 114.034 114.554 0.051 0.000 2.904 130 T HA 0.309 4.659 4.350 -0.000 0.000 0.290 130 T C -0.923 173.872 174.700 0.157 0.000 1.018 130 T CA -0.018 62.127 62.100 0.075 0.000 1.075 130 T CB 1.095 69.990 68.868 0.045 0.000 0.986 130 T HN 0.109 nan 8.240 nan 0.000 0.523 131 H N 0.354 119.423 119.070 -0.001 0.000 2.855 131 H HA 0.706 5.262 4.556 -0.000 0.000 0.363 131 H C -0.366 174.963 175.328 0.000 0.000 1.185 131 H CA -0.547 55.501 56.048 0.000 0.000 1.174 131 H CB 1.858 31.620 29.762 0.000 0.000 1.857 131 H HN 0.659 nan 8.280 nan 0.000 0.565 132 D N -0.753 119.545 120.400 -0.170 0.000 3.235 132 D HA 0.130 4.769 4.640 -0.000 0.000 0.360 132 D C 0.016 176.230 176.300 -0.143 0.000 1.465 132 D CA -0.379 53.563 54.000 -0.096 0.000 0.874 132 D CB 0.784 41.551 40.800 -0.055 0.000 1.465 132 D HN 0.595 nan 8.370 nan 0.000 0.533 133 R N -0.261 120.191 120.500 -0.080 0.000 2.335 133 R HA 0.320 4.660 4.340 -0.000 0.000 0.210 133 R C 0.974 177.238 176.300 -0.059 0.000 0.892 133 R CA 0.215 56.275 56.100 -0.067 0.000 1.048 133 R CB 0.622 30.901 30.300 -0.036 0.000 1.067 133 R HN 0.215 nan 8.270 nan 0.000 0.524 134 N N -0.582 118.085 118.700 -0.055 0.000 2.325 134 N HA 0.058 4.798 4.740 -0.000 0.000 0.220 134 N C -0.580 174.905 175.510 -0.041 0.000 1.176 134 N CA 0.288 53.314 53.050 -0.040 0.000 0.861 134 N CB 1.882 40.354 38.487 -0.025 0.000 1.230 134 N HN -0.091 nan 8.380 nan 0.000 0.479 135 V N 0.747 120.631 119.914 -0.051 0.000 2.733 135 V HA 0.772 4.892 4.120 -0.000 0.000 0.306 135 V C -1.642 174.420 176.094 -0.053 0.000 1.084 135 V CA -0.765 61.511 62.300 -0.040 0.000 0.905 135 V CB 1.666 33.477 31.823 -0.020 0.000 1.010 135 V HN 0.155 nan 8.190 nan 0.000 0.424 136 A N 6.224 129.020 122.820 -0.040 0.000 2.273 136 A HA 0.782 5.101 4.320 -0.000 0.000 0.315 136 A C -0.713 176.884 177.584 0.021 0.000 1.256 136 A CA -0.482 51.547 52.037 -0.013 0.000 0.851 136 A CB 1.299 20.291 19.000 -0.013 0.000 1.172 136 A HN 1.066 nan 8.150 nan 0.000 0.508 137 V N 3.743 123.678 119.914 0.035 0.000 2.406 137 V HA 0.366 4.486 4.120 -0.000 0.000 0.272 137 V C -0.013 176.094 176.094 0.021 0.000 1.043 137 V CA -0.173 62.138 62.300 0.018 0.000 0.915 137 V CB 1.057 32.888 31.823 0.014 0.000 0.988 137 V HN 0.612 nan 8.190 nan 0.000 0.466 138 V N 4.971 124.883 119.914 -0.004 0.000 2.680 138 V HA 0.455 4.575 4.120 -0.000 0.000 0.309 138 V C -0.064 176.004 176.094 -0.044 0.000 1.052 138 V CA -1.048 61.244 62.300 -0.013 0.000 0.908 138 V CB 2.116 33.933 31.823 -0.010 0.000 1.001 138 V HN 0.836 nan 8.190 nan 0.000 0.431 139 K N 4.774 125.153 120.400 -0.034 0.000 2.292 139 K HA 0.546 4.866 4.320 -0.000 0.000 0.270 139 K C -0.640 175.929 176.600 -0.053 0.000 1.062 139 K CA -0.474 55.787 56.287 -0.044 0.000 0.916 139 K CB 0.558 33.043 32.500 -0.025 0.000 1.166 139 K HN 0.588 nan 8.250 nan 0.000 0.458 140 L N 5.585 126.753 121.223 -0.091 0.000 2.472 140 L HA 0.148 4.488 4.340 -0.000 0.000 0.260 140 L C -1.032 175.810 176.870 -0.045 0.000 1.209 140 L CA -1.662 53.121 54.840 -0.095 0.000 0.817 140 L CB 0.285 42.228 42.059 -0.193 0.000 1.106 140 L HN 0.570 nan 8.230 nan 0.000 0.479 141 P HA -0.189 nan 4.420 nan 0.000 0.218 141 P C 1.240 178.537 177.300 -0.005 0.000 1.146 141 P CA 1.496 64.595 63.100 -0.001 0.000 0.813 141 P CB -0.000 31.710 31.700 0.018 0.000 0.778 142 S N -1.827 113.866 115.700 -0.013 0.000 2.607 142 S HA 0.220 4.690 4.470 -0.000 0.000 0.224 142 S C 1.659 176.250 174.600 -0.015 0.000 0.969 142 S CA 0.645 58.840 58.200 -0.009 0.000 0.927 142 S CB -1.204 61.990 63.200 -0.010 0.000 0.772 142 S HN 0.336 nan 8.310 nan 0.000 0.533 143 G N 1.048 109.835 108.800 -0.023 0.000 2.175 143 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 143 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 143 G C -0.195 174.686 174.900 -0.031 0.000 0.982 143 G CA 0.167 45.254 45.100 -0.022 0.000 0.641 143 G HN 0.869 nan 8.290 nan 0.000 0.527 144 E N 0.918 121.090 120.200 -0.047 0.000 2.283 144 E HA 0.546 4.896 4.350 -0.000 0.000 0.278 144 E C 0.712 177.269 176.600 -0.071 0.000 1.027 144 E CA -0.975 55.392 56.400 -0.056 0.000 0.843 144 E CB 0.306 29.966 29.700 -0.067 0.000 1.062 144 E HN 0.090 nan 8.360 nan 0.000 0.401 145 M N 3.980 123.547 119.600 -0.056 0.000 2.193 145 M HA 0.186 4.666 4.480 -0.000 0.000 0.342 145 M C -0.396 175.862 176.300 -0.071 0.000 1.413 145 M CA -0.215 55.053 55.300 -0.054 0.000 1.191 145 M CB -0.035 32.545 32.600 -0.033 0.000 1.633 145 M HN 0.366 nan 8.290 nan 0.000 0.458 146 K N 3.356 123.697 120.400 -0.099 0.000 2.213 146 K HA 0.371 4.691 4.320 -0.000 0.000 0.270 146 K C -0.594 175.966 176.600 -0.066 0.000 1.002 146 K CA -0.245 55.970 56.287 -0.119 0.000 0.868 146 K CB 0.965 33.318 32.500 -0.245 0.000 1.093 146 K HN 0.457 nan 8.250 nan 0.000 0.454 147 R N 4.362 124.838 120.500 -0.040 0.000 2.216 147 R HA 0.382 4.722 4.340 -0.000 0.000 0.332 147 R C -0.566 175.735 176.300 0.002 0.000 1.056 147 R CA -0.291 55.800 56.100 -0.015 0.000 0.901 147 R CB 0.429 30.723 30.300 -0.009 0.000 1.039 147 R HN 0.485 nan 8.270 nan 0.000 0.456 148 L N 1.343 122.573 121.223 0.012 0.000 2.354 148 L HA 0.309 4.649 4.340 -0.000 0.000 0.264 148 L C -0.175 176.707 176.870 0.020 0.000 1.008 148 L CA -1.147 53.714 54.840 0.035 0.000 0.819 148 L CB 2.046 44.144 42.059 0.065 0.000 1.339 148 L HN 0.517 nan 8.230 nan 0.000 0.420 149 D N 3.786 124.201 120.400 0.026 0.000 2.401 149 D HA 0.032 4.672 4.640 -0.000 0.000 0.254 149 D C -1.574 174.724 176.300 -0.003 0.000 1.192 149 D CA -1.324 52.680 54.000 0.006 0.000 0.885 149 D CB 1.543 42.351 40.800 0.014 0.000 1.147 149 D HN 0.250 nan 8.370 nan 0.000 0.478 150 P HA -0.171 nan 4.420 nan 0.000 0.226 150 P C 0.869 178.151 177.300 -0.029 0.000 1.146 150 P CA 0.749 63.810 63.100 -0.066 0.000 0.773 150 P CB 0.475 32.085 31.700 -0.151 0.000 0.772 151 Q N -0.883 118.908 119.800 -0.015 0.000 2.444 151 Q HA 0.059 4.399 4.340 -0.000 0.000 0.206 151 Q C 0.191 176.196 176.000 0.008 0.000 0.948 151 Q CA 0.070 55.870 55.803 -0.005 0.000 0.946 151 Q CB -0.997 27.738 28.738 -0.006 0.000 1.027 151 Q HN 0.170 nan 8.270 nan 0.000 0.513 152 C N 2.196 121.509 119.300 0.023 0.000 2.627 152 C HA 0.270 4.730 4.460 -0.000 0.000 0.404 152 C C 0.532 175.542 174.990 0.033 0.000 1.340 152 C CA -0.550 58.493 59.018 0.043 0.000 1.758 152 C CB -0.695 27.090 27.740 0.075 0.000 2.501 152 C HN 0.368 nan 8.230 nan 0.000 0.588 153 R N 2.126 122.633 120.500 0.012 0.000 2.641 153 R HA 0.597 4.937 4.340 -0.000 0.000 0.269 153 R C 0.072 176.339 176.300 -0.055 0.000 1.074 153 R CA 0.026 56.084 56.100 -0.069 0.000 1.133 153 R CB 0.572 30.764 30.300 -0.179 0.000 1.029 153 R HN 0.863 nan 8.270 nan 0.000 0.488 154 A N 0.865 123.614 122.820 -0.118 0.000 2.602 154 A HA 0.541 4.861 4.320 -0.000 0.000 0.290 154 A C -1.087 176.463 177.584 -0.057 0.000 1.114 154 A CA -0.711 51.320 52.037 -0.009 0.000 0.683 154 A CB 2.036 21.073 19.000 0.061 0.000 1.281 154 A HN 0.538 nan 8.150 nan 0.000 0.416 155 T N 1.317 115.906 114.554 0.058 0.000 2.823 155 T HA 0.541 4.891 4.350 -0.000 0.000 0.279 155 T C 0.026 174.754 174.700 0.046 0.000 0.998 155 T CA -0.070 62.065 62.100 0.058 0.000 0.994 155 T CB 0.624 69.571 68.868 0.131 0.000 0.960 155 T HN 0.439 nan 8.240 nan 0.000 0.448 156 I N 2.818 123.404 120.570 0.027 0.000 2.588 156 I HA 0.480 4.650 4.170 -0.000 0.000 0.283 156 I C 1.174 177.305 176.117 0.022 0.000 1.119 156 I CA 0.658 61.970 61.300 0.020 0.000 1.419 156 I CB 0.275 38.281 38.000 0.009 0.000 1.394 156 I HN 0.947 nan 8.210 nan 0.000 0.562 157 G N 4.227 113.038 108.800 0.019 0.000 2.655 157 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.680 157 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.680 157 G C -0.725 174.188 174.900 0.022 0.000 1.302 157 G CA -0.503 44.607 45.100 0.016 0.000 0.872 157 G HN 0.908 nan 8.290 nan 0.000 0.540 158 V N -1.874 118.050 119.914 0.017 0.000 2.973 158 V HA 0.862 4.982 4.120 -0.000 0.000 0.314 158 V C 1.122 177.226 176.094 0.017 0.000 1.066 158 V CA -0.531 61.780 62.300 0.018 0.000 1.021 158 V CB 1.462 33.292 31.823 0.012 0.000 1.076 158 V HN 1.479 nan 8.190 nan 0.000 0.462 159 V N 2.172 122.097 119.914 0.017 0.000 2.811 159 V HA 0.532 4.652 4.120 -0.000 0.000 0.302 159 V C 1.157 177.254 176.094 0.004 0.000 1.063 159 V CA 0.406 62.713 62.300 0.011 0.000 1.088 159 V CB 0.510 32.338 31.823 0.008 0.000 0.982 159 V HN 1.397 nan 8.190 nan 0.000 0.485 160 A N 2.886 125.706 122.820 0.000 0.000 2.292 160 A HA 0.576 4.896 4.320 -0.000 0.000 0.265 160 A C 1.547 179.129 177.584 -0.005 0.000 1.133 160 A CA 0.332 52.368 52.037 -0.002 0.000 0.807 160 A CB -0.523 18.476 19.000 -0.003 0.000 1.102 160 A HN 2.276 nan 8.150 nan 0.000 0.502 161 G N -1.599 107.199 108.800 -0.004 0.000 2.162 161 G HA2 0.050 4.010 3.960 -0.000 0.000 0.260 161 G HA3 0.050 4.010 3.960 -0.000 0.000 0.260 161 G C 0.975 175.870 174.900 -0.009 0.000 0.976 161 G CA 0.628 45.725 45.100 -0.005 0.000 0.655 161 G HN 2.065 nan 8.290 nan 0.000 0.533 162 G N -0.945 107.851 108.800 -0.007 0.000 2.368 162 G HA2 0.457 4.417 3.960 -0.000 0.000 0.233 162 G HA3 0.457 4.417 3.960 -0.000 0.000 0.233 162 G C 1.594 176.486 174.900 -0.013 0.000 1.267 162 G CA 1.605 46.700 45.100 -0.008 0.000 0.873 162 G HN 1.966 nan 8.290 nan 0.000 0.539 163 G N 1.395 110.186 108.800 -0.015 0.000 2.179 163 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 163 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 163 G C 1.425 176.303 174.900 -0.036 0.000 0.977 163 G CA 0.957 46.044 45.100 -0.021 0.000 0.641 163 G HN 0.953 nan 8.290 nan 0.000 0.533 164 R N 0.099 120.576 120.500 -0.038 0.000 2.211 164 R HA -0.066 4.274 4.340 -0.000 0.000 0.240 164 R C 2.055 178.301 176.300 -0.089 0.000 1.144 164 R CA 2.025 58.089 56.100 -0.060 0.000 0.992 164 R CB -0.392 29.881 30.300 -0.045 0.000 0.869 164 R HN 0.363 nan 8.270 nan 0.000 0.462 165 T N 0.424 114.943 114.554 -0.058 0.000 3.081 165 T HA 0.019 4.369 4.350 -0.000 0.000 0.255 165 T C 0.657 175.326 174.700 -0.052 0.000 1.113 165 T CA 0.400 62.467 62.100 -0.054 0.000 1.082 165 T CB 0.073 68.934 68.868 -0.012 0.000 0.939 165 T HN 0.298 nan 8.240 nan 0.000 0.506 166 D N 1.055 121.426 120.400 -0.049 0.000 2.269 166 D HA 0.012 4.652 4.640 -0.000 0.000 0.208 166 D C 0.973 177.244 176.300 -0.049 0.000 0.963 166 D CA 0.766 54.744 54.000 -0.037 0.000 0.864 166 D CB 0.309 41.092 40.800 -0.028 0.000 0.936 166 D HN 0.354 nan 8.370 nan 0.000 0.505 167 K N 1.885 122.233 120.400 -0.086 0.000 2.156 167 K HA 0.263 4.583 4.320 -0.000 0.000 0.271 167 K C -2.435 174.079 176.600 -0.143 0.000 0.995 167 K CA -1.527 54.702 56.287 -0.097 0.000 0.890 167 K CB 1.793 34.229 32.500 -0.107 0.000 1.073 167 K HN -0.174 nan 8.250 nan 0.000 0.454 168 P HA 0.096 nan 4.420 nan 0.000 0.277 168 P C 0.013 177.278 177.300 -0.059 0.000 1.240 168 P CA -0.285 62.794 63.100 -0.035 0.000 0.798 168 P CB 0.514 32.237 31.700 0.039 0.000 0.979 169 F N 0.446 120.407 119.950 0.017 0.000 2.365 169 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 169 F C 2.143 177.959 175.800 0.027 0.000 1.090 169 F CA 0.972 58.982 58.000 0.016 0.000 1.408 169 F CB -0.408 38.597 39.000 0.009 0.000 1.060 169 F HN 0.052 nan 8.300 nan 0.000 0.534 170 V N -1.708 118.328 119.914 0.204 0.000 0.489 170 V HA -0.439 3.681 4.120 -0.000 0.000 0.092 170 V C 0.331 176.504 176.094 0.132 0.000 2.367 170 V CA 2.283 64.661 62.300 0.131 0.000 3.630 170 V CB -1.616 30.260 31.823 0.089 0.000 0.914 170 V HN 0.473 nan 8.190 nan 0.000 0.957 171 K N -0.109 120.382 120.400 0.153 0.000 2.435 171 K HA 0.914 5.234 4.320 -0.000 0.000 0.251 171 K C 0.714 177.394 176.600 0.134 0.000 0.954 171 K CA -0.196 56.166 56.287 0.126 0.000 0.820 171 K CB 2.483 35.044 32.500 0.100 0.000 1.292 171 K HN 0.316 nan 8.250 nan 0.000 0.436 172 A N 2.080 124.982 122.820 0.137 0.000 1.917 172 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 172 A C 2.109 179.778 177.584 0.141 0.000 1.182 172 A CA 2.311 54.475 52.037 0.211 0.000 0.633 172 A CB -1.630 17.526 19.000 0.259 0.000 0.819 172 A HN 1.000 nan 8.150 nan 0.000 0.448 173 G N -0.042 108.811 108.800 0.087 0.000 2.503 173 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.221 173 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.221 173 G C 1.430 176.356 174.900 0.044 0.000 1.131 173 G CA 1.310 46.413 45.100 0.006 0.000 0.756 173 G HN 0.571 nan 8.290 nan 0.000 0.572 174 N N 0.452 119.237 118.700 0.143 0.000 2.106 174 N HA -0.046 4.694 4.740 -0.000 0.000 0.188 174 N C 2.157 177.725 175.510 0.097 0.000 1.029 174 N CA 0.720 53.917 53.050 0.244 0.000 0.848 174 N CB -0.320 38.362 38.487 0.325 0.000 1.007 174 N HN 0.124 nan 8.380 nan 0.000 0.423 175 K N 0.918 121.193 120.400 -0.208 0.000 2.044 175 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 175 K C 1.978 178.067 176.600 -0.851 0.000 1.049 175 K CA 1.279 57.083 56.287 -0.805 0.000 0.927 175 K CB -0.731 31.142 32.500 -1.045 0.000 0.713 175 K HN 0.404 nan 8.250 nan 0.000 0.443 176 H N 0.138 118.645 119.070 -0.938 0.000 2.289 176 H HA -0.178 4.378 4.556 -0.000 0.000 0.294 176 H C 2.024 177.106 175.328 -0.410 0.000 1.095 176 H CA 2.363 57.979 56.048 -0.720 0.000 1.256 176 H CB -0.075 29.485 29.762 -0.336 0.000 1.359 176 H HN 0.332 nan 8.280 nan 0.000 0.487 177 H N 0.050 119.049 119.070 -0.118 0.000 2.387 177 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 177 H C 2.333 177.584 175.328 -0.129 0.000 1.090 177 H CA 1.491 57.483 56.048 -0.092 0.000 1.332 177 H CB -0.131 29.663 29.762 0.053 0.000 1.386 177 H HN 0.470 nan 8.280 nan 0.000 0.516 178 K N 0.265 120.655 120.400 -0.017 0.000 2.031 178 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 178 K C 2.143 178.675 176.600 -0.114 0.000 1.049 178 K CA 0.858 57.140 56.287 -0.008 0.000 0.939 178 K CB 0.058 32.602 32.500 0.074 0.000 0.717 178 K HN -0.016 nan 8.250 nan 0.000 0.438 179 M N 1.741 121.163 119.600 -0.296 0.000 2.149 179 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 179 M C 1.856 178.053 176.300 -0.172 0.000 1.064 179 M CA 1.599 56.732 55.300 -0.279 0.000 1.102 179 M CB -0.136 32.174 32.600 -0.483 0.000 1.369 179 M HN 0.011 nan 8.290 nan 0.000 0.408 180 K N -0.649 119.609 120.400 -0.236 0.000 2.519 180 K HA -0.006 4.314 4.320 -0.000 0.000 0.196 180 K C 0.804 177.366 176.600 -0.063 0.000 1.041 180 K CA 1.056 57.240 56.287 -0.171 0.000 0.954 180 K CB -0.012 32.331 32.500 -0.262 0.000 0.774 180 K HN 0.358 nan 8.250 nan 0.000 0.480 181 A N 0.536 123.342 122.820 -0.022 0.000 2.503 181 A HA 0.224 4.544 4.320 -0.000 0.000 0.263 181 A C -0.060 177.598 177.584 0.124 0.000 1.258 181 A CA -0.440 51.632 52.037 0.059 0.000 0.936 181 A CB 0.234 19.289 19.000 0.093 0.000 1.070 181 A HN 0.016 nan 8.150 nan 0.000 0.522 182 R N -1.745 118.797 120.500 0.069 0.000 2.922 182 R HA 0.502 4.842 4.340 -0.000 0.000 0.256 182 R C 0.038 176.382 176.300 0.074 0.000 1.138 182 R CA -0.259 55.908 56.100 0.112 0.000 0.995 182 R CB 0.820 31.160 30.300 0.066 0.000 1.226 182 R HN 0.124 nan 8.270 nan 0.000 0.481 183 G N 0.854 109.714 108.800 0.099 0.000 3.714 183 G HA2 0.336 4.296 3.960 -0.000 0.000 0.276 183 G HA3 0.336 4.296 3.960 -0.000 0.000 0.276 183 G C -0.749 174.214 174.900 0.104 0.000 1.058 183 G CA 0.077 45.230 45.100 0.089 0.000 1.700 183 G HN 0.293 nan 8.290 nan 0.000 0.605 184 T N 0.095 114.697 114.554 0.081 0.000 2.971 184 T HA 0.362 4.712 4.350 -0.000 0.000 0.304 184 T C -0.605 174.145 174.700 0.084 0.000 1.038 184 T CA -0.865 61.299 62.100 0.107 0.000 1.007 184 T CB 2.436 71.360 68.868 0.093 0.000 1.055 184 T HN 0.294 nan 8.240 nan 0.000 0.451 185 K N 1.990 122.449 120.400 0.098 0.000 2.258 185 K HA 0.535 4.855 4.320 -0.000 0.000 0.284 185 K C -1.550 175.143 176.600 0.155 0.000 1.051 185 K CA -0.551 55.743 56.287 0.012 0.000 0.923 185 K CB 0.566 33.007 32.500 -0.098 0.000 1.046 185 K HN 0.701 nan 8.250 nan 0.000 0.474 186 W N 6.757 128.015 121.300 -0.069 0.000 3.217 186 W HA 0.464 5.124 4.660 -0.000 0.000 0.323 186 W C -2.303 174.191 176.519 -0.043 0.000 1.216 186 W CA -1.512 55.803 57.345 -0.051 0.000 1.194 186 W CB 1.109 30.530 29.460 -0.065 0.000 1.397 186 W HN 0.627 nan 8.180 nan 0.000 0.537 187 P HA 0.299 nan 4.420 nan 0.000 0.286 187 P C -1.180 175.780 177.300 -0.567 0.000 1.293 187 P CA -0.173 62.065 63.100 -1.436 0.000 0.770 187 P CB 0.821 31.692 31.700 -1.381 0.000 1.206 188 N N -0.291 118.148 118.700 -0.435 0.000 2.476 188 N HA 0.257 4.997 4.740 -0.000 0.000 0.257 188 N C -0.631 174.786 175.510 -0.154 0.000 0.970 188 N CA -0.417 52.522 53.050 -0.185 0.000 0.938 188 N CB 1.618 40.060 38.487 -0.075 0.000 1.144 188 N HN 0.095 nan 8.380 nan 0.000 0.500 189 V N 2.819 122.657 119.914 -0.127 0.000 2.498 189 V HA 0.221 4.341 4.120 -0.000 0.000 0.279 189 V C 1.031 177.066 176.094 -0.098 0.000 1.048 189 V CA -0.561 61.674 62.300 -0.108 0.000 0.967 189 V CB 0.591 32.357 31.823 -0.095 0.000 0.988 189 V HN 0.466 nan 8.190 nan 0.000 0.473 190 R N 2.936 123.386 120.500 -0.084 0.000 2.590 190 R HA 0.218 4.558 4.340 -0.000 0.000 0.274 190 R C 1.579 177.796 176.300 -0.139 0.000 1.061 190 R CA 0.683 56.736 56.100 -0.078 0.000 1.081 190 R CB 0.410 30.689 30.300 -0.036 0.000 0.984 190 R HN 0.934 nan 8.270 nan 0.000 0.448 191 G N 1.250 109.906 108.800 -0.240 0.000 2.421 191 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 191 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 191 G C 1.201 176.029 174.900 -0.119 0.000 1.171 191 G CA 0.612 45.379 45.100 -0.555 0.000 0.775 191 G HN 0.414 nan 8.290 nan 0.000 0.543 192 V N 1.384 121.332 119.914 0.056 0.000 2.546 192 V HA -0.147 3.973 4.120 -0.000 0.000 0.254 192 V C 2.950 179.050 176.094 0.010 0.000 1.076 192 V CA 1.806 64.144 62.300 0.063 0.000 1.087 192 V CB -0.559 31.279 31.823 0.025 0.000 0.674 192 V HN 0.484 nan 8.190 nan 0.000 0.470 193 A N -1.315 121.495 122.820 -0.017 0.000 2.307 193 A HA 0.400 4.720 4.320 -0.000 0.000 0.218 193 A C 0.902 178.474 177.584 -0.020 0.000 1.228 193 A CA 0.129 52.154 52.037 -0.020 0.000 0.857 193 A CB -0.242 18.739 19.000 -0.032 0.000 0.897 193 A HN 0.512 nan 8.150 nan 0.000 0.495 194 M N -0.346 119.247 119.600 -0.013 0.000 2.762 194 M HA 0.333 4.813 4.480 -0.000 0.000 0.306 194 M C -0.464 175.848 176.300 0.021 0.000 1.223 194 M CA -0.975 54.325 55.300 -0.000 0.000 0.896 194 M CB 0.583 33.182 32.600 -0.002 0.000 1.684 194 M HN 0.028 nan 8.290 nan 0.000 0.491 195 N N 0.519 119.231 118.700 0.020 0.000 2.482 195 N HA 0.149 4.889 4.740 -0.000 0.000 0.260 195 N C 0.664 176.196 175.510 0.036 0.000 1.236 195 N CA 0.129 53.192 53.050 0.022 0.000 0.938 195 N CB 1.033 39.529 38.487 0.015 0.000 1.128 195 N HN 0.810 nan 8.380 nan 0.000 0.448 196 A N 1.512 124.350 122.820 0.030 0.000 1.948 196 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 196 A C 2.085 179.686 177.584 0.029 0.000 1.177 196 A CA 1.515 53.572 52.037 0.034 0.000 0.636 196 A CB -0.680 18.332 19.000 0.020 0.000 0.815 196 A HN 0.511 nan 8.150 nan 0.000 0.449 197 V N 0.074 120.001 119.914 0.021 0.000 2.720 197 V HA -0.167 3.953 4.120 -0.000 0.000 0.256 197 V C 1.359 177.464 176.094 0.018 0.000 1.082 197 V CA 2.543 64.851 62.300 0.013 0.000 1.101 197 V CB -0.531 31.298 31.823 0.010 0.000 0.693 197 V HN 0.552 nan 8.190 nan 0.000 0.479 198 D N -1.695 118.727 120.400 0.038 0.000 2.354 198 D HA 0.165 4.805 4.640 -0.000 0.000 0.209 198 D C 0.383 176.748 176.300 0.107 0.000 1.015 198 D CA 0.489 54.521 54.000 0.053 0.000 0.867 198 D CB 0.368 41.198 40.800 0.049 0.000 0.933 198 D HN 0.703 nan 8.370 nan 0.000 0.520 199 H N -2.072 116.977 119.070 -0.035 0.000 3.060 199 H HA 0.190 4.746 4.556 -0.000 0.000 0.330 199 H C -2.269 173.019 175.328 -0.067 0.000 1.305 199 H CA -0.879 55.126 56.048 -0.072 0.000 1.209 199 H CB 1.877 31.595 29.762 -0.073 0.000 1.913 199 H HN -0.347 nan 8.280 nan 0.000 0.534 200 P HA -0.046 nan 4.420 nan 0.000 0.221 200 P C 0.423 177.830 177.300 0.179 0.000 1.145 200 P CA 1.379 64.322 63.100 -0.261 0.000 0.795 200 P CB 0.150 31.545 31.700 -0.508 0.000 0.775 201 F N -2.003 118.103 119.950 0.260 0.000 2.695 201 F HA 0.254 4.781 4.527 -0.000 0.000 0.303 201 F C 1.759 177.595 175.800 0.059 0.000 1.091 201 F CA -0.870 57.233 58.000 0.171 0.000 1.300 201 F CB 0.114 39.244 39.000 0.217 0.000 1.071 201 F HN -0.126 nan 8.300 nan 0.000 0.578 202 G N 0.499 109.451 108.800 0.253 0.000 2.653 202 G HA2 0.423 4.383 3.960 -0.000 0.000 0.265 202 G HA3 0.423 4.383 3.960 -0.000 0.000 0.265 202 G C 0.356 175.278 174.900 0.037 0.000 1.237 202 G CA 0.421 45.587 45.100 0.110 0.000 0.946 202 G HN 0.474 nan 8.290 nan 0.000 0.522 203 G N -1.869 106.937 108.800 0.010 0.000 2.725 203 G HA2 0.510 4.470 3.960 -0.000 0.000 0.220 203 G HA3 0.510 4.470 3.960 -0.000 0.000 0.220 203 G C 0.608 175.482 174.900 -0.043 0.000 1.357 203 G CA 0.444 45.539 45.100 -0.009 0.000 0.866 203 G HN 2.876 nan 8.290 nan 0.000 0.548 204 G N -1.382 107.407 108.800 -0.018 0.000 3.129 204 G HA2 0.405 4.365 3.960 -0.000 0.000 0.686 204 G HA3 0.405 4.365 3.960 -0.000 0.000 0.686 204 G C 1.788 176.719 174.900 0.053 0.000 0.989 204 G CA 0.618 45.728 45.100 0.016 0.000 0.810 204 G HN 2.527 nan 8.290 nan 0.000 0.539 205 G N 3.694 112.538 108.800 0.075 0.000 2.863 205 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.217 205 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.217 205 G C 1.237 176.179 174.900 0.071 0.000 1.315 205 G CA 1.912 47.048 45.100 0.060 0.000 0.796 205 G HN 1.596 nan 8.290 nan 0.000 0.669 206 R N 1.398 121.959 120.500 0.101 0.000 2.637 206 R HA 0.247 4.587 4.340 -0.000 0.000 0.269 206 R C -0.251 176.157 176.300 0.180 0.000 1.089 206 R CA -0.211 55.952 56.100 0.104 0.000 1.177 206 R CB 0.014 30.358 30.300 0.074 0.000 1.091 206 R HN 0.528 nan 8.270 nan 0.000 0.540 207 Q N 0.922 120.793 119.800 0.119 0.000 2.299 207 Q HA 0.304 4.644 4.340 -0.000 0.000 0.246 207 Q C -0.763 175.338 176.000 0.168 0.000 0.935 207 Q CA -0.021 55.829 55.803 0.078 0.000 0.887 207 Q CB 0.696 29.453 28.738 0.032 0.000 1.223 207 Q HN 0.935 nan 8.270 nan 0.000 0.439 208 H N -1.812 117.234 119.070 -0.040 0.000 2.930 208 H HA 0.176 4.732 4.556 -0.000 0.000 0.278 208 H C -3.094 172.155 175.328 -0.133 0.000 1.185 208 H CA -1.546 54.450 56.048 -0.087 0.000 1.662 208 H CB -0.071 29.650 29.762 -0.068 0.000 2.032 208 H HN 0.366 nan 8.280 nan 0.000 0.496 209 P HA 0.180 nan 4.420 nan 0.000 0.276 209 P C 0.589 177.747 177.300 -0.237 0.000 1.243 209 P CA 0.129 62.914 63.100 -0.525 0.000 0.768 209 P CB 1.098 32.101 31.700 -1.162 0.000 0.856 210 G N 2.896 111.591 108.800 -0.175 0.000 3.471 210 G HA2 0.199 4.159 3.960 -0.000 0.000 0.254 210 G HA3 0.199 4.159 3.960 -0.000 0.000 0.254 210 G C 0.179 175.093 174.900 0.022 0.000 1.199 210 G CA -0.020 45.067 45.100 -0.021 0.000 1.683 210 G HN 0.556 nan 8.290 nan 0.000 0.625 211 K N -0.279 120.115 120.400 -0.010 0.000 2.818 211 K HA 0.237 4.557 4.320 -0.000 0.000 0.287 211 K C -2.860 173.738 176.600 -0.003 0.000 1.061 211 K CA -1.221 55.081 56.287 0.025 0.000 0.858 211 K CB 1.815 34.369 32.500 0.089 0.000 1.456 211 K HN -0.036 nan 8.250 nan 0.000 0.364 212 P HA 0.102 nan 4.420 nan 0.000 0.271 212 P C -0.629 176.715 177.300 0.074 0.000 1.218 212 P CA -0.089 63.026 63.100 0.024 0.000 0.780 212 P CB 0.836 32.556 31.700 0.032 0.000 0.901 213 K N 0.386 120.827 120.400 0.068 0.000 2.243 213 K HA 0.059 4.379 4.320 -0.000 0.000 0.201 213 K C 0.701 177.401 176.600 0.167 0.000 1.051 213 K CA 0.485 56.887 56.287 0.192 0.000 0.970 213 K CB -0.075 32.519 32.500 0.156 0.000 0.755 213 K HN 0.352 nan 8.250 nan 0.000 0.465 214 S N 1.926 117.684 115.700 0.097 0.000 2.466 214 S HA 0.067 4.537 4.470 -0.000 0.000 0.286 214 S C -0.166 174.475 174.600 0.067 0.000 1.221 214 S CA -0.228 58.016 58.200 0.073 0.000 1.091 214 S CB -0.039 63.191 63.200 0.049 0.000 0.956 214 S HN 0.115 nan 8.310 nan 0.000 0.501 215 I N 3.078 123.684 120.570 0.061 0.000 2.525 215 I HA 0.392 4.562 4.170 -0.000 0.000 0.301 215 I C 0.421 176.553 176.117 0.025 0.000 0.992 215 I CA -0.244 61.081 61.300 0.042 0.000 1.162 215 I CB 1.798 39.816 38.000 0.030 0.000 1.332 215 I HN 0.519 nan 8.210 nan 0.000 0.458 216 S N 5.387 121.097 115.700 0.016 0.000 2.568 216 S HA 0.134 4.604 4.470 -0.000 0.000 0.282 216 S C 1.421 176.024 174.600 0.005 0.000 1.338 216 S CA -0.112 58.094 58.200 0.010 0.000 1.045 216 S CB 0.500 63.704 63.200 0.007 0.000 0.873 216 S HN 0.691 nan 8.310 nan 0.000 0.516 217 R N 2.504 123.008 120.500 0.006 0.000 2.127 217 R HA -0.056 4.284 4.340 -0.000 0.000 0.238 217 R C 1.086 177.385 176.300 -0.002 0.000 1.134 217 R CA 1.406 57.508 56.100 0.003 0.000 0.975 217 R CB -0.799 29.504 30.300 0.005 0.000 0.865 217 R HN 0.710 nan 8.270 nan 0.000 0.447 218 N N 0.563 119.262 118.700 -0.002 0.000 2.461 218 N HA -0.008 4.732 4.740 -0.000 0.000 0.188 218 N C 0.297 175.801 175.510 -0.010 0.000 1.134 218 N CA 0.323 53.369 53.050 -0.006 0.000 0.878 218 N CB 0.039 38.524 38.487 -0.004 0.000 0.972 218 N HN 0.078 nan 8.380 nan 0.000 0.456 219 A N 3.023 125.835 122.820 -0.012 0.000 2.531 219 A HA 0.183 4.503 4.320 -0.000 0.000 0.236 219 A C -1.784 175.783 177.584 -0.027 0.000 1.062 219 A CA -0.682 51.342 52.037 -0.020 0.000 0.760 219 A CB -0.159 18.827 19.000 -0.024 0.000 0.995 219 A HN 0.061 nan 8.150 nan 0.000 0.501 220 P HA 0.264 nan 4.420 nan 0.000 0.276 220 P C -2.823 174.448 177.300 -0.048 0.000 1.244 220 P CA -1.599 61.480 63.100 -0.036 0.000 0.801 220 P CB 0.172 31.851 31.700 -0.034 0.000 1.006 221 P HA 0.077 nan 4.420 nan 0.000 0.267 221 P C 0.774 178.032 177.300 -0.071 0.000 1.209 221 P CA 0.853 63.919 63.100 -0.058 0.000 0.763 221 P CB 0.174 31.843 31.700 -0.052 0.000 0.816 222 G N 3.800 112.544 108.800 -0.093 0.000 2.545 222 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.195 222 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.195 222 G C 1.094 175.898 174.900 -0.159 0.000 1.009 222 G CA 0.053 45.085 45.100 -0.113 0.000 0.703 222 G HN 0.579 nan 8.290 nan 0.000 0.479 223 R N 0.890 121.310 120.500 -0.133 0.000 2.316 223 R HA 0.282 4.622 4.340 -0.000 0.000 0.201 223 R C 0.991 177.202 176.300 -0.147 0.000 0.888 223 R CA 0.395 56.406 56.100 -0.148 0.000 1.041 223 R CB 0.070 30.316 30.300 -0.091 0.000 1.115 223 R HN 0.140 nan 8.270 nan 0.000 0.559 224 K N 2.377 122.710 120.400 -0.113 0.000 2.127 224 K HA 0.107 4.427 4.320 -0.000 0.000 0.261 224 K C -0.880 175.657 176.600 -0.105 0.000 1.129 224 K CA -0.180 56.057 56.287 -0.084 0.000 0.993 224 K CB 0.299 32.768 32.500 -0.052 0.000 1.410 224 K HN 0.088 nan 8.250 nan 0.000 0.380 225 V N -0.318 119.509 119.914 -0.145 0.000 3.159 225 V HA 0.902 5.022 4.120 -0.000 0.000 0.308 225 V C 0.195 176.237 176.094 -0.087 0.000 1.190 225 V CA 0.053 62.258 62.300 -0.159 0.000 1.037 225 V CB 1.164 32.773 31.823 -0.357 0.000 1.060 225 V HN 0.825 nan 8.190 nan 0.000 0.437 226 G N 1.552 110.363 108.800 0.019 0.000 2.481 226 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.230 226 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.230 226 G C -0.884 174.098 174.900 0.138 0.000 1.210 226 G CA 0.169 45.395 45.100 0.211 0.000 0.936 226 G HN 1.163 nan 8.290 nan 0.000 0.583 227 D N 1.626 122.111 120.400 0.141 0.000 2.422 227 D HA 0.405 5.045 4.640 -0.000 0.000 0.227 227 D C 0.790 177.129 176.300 0.065 0.000 1.190 227 D CA 0.037 54.091 54.000 0.090 0.000 0.905 227 D CB 0.350 41.200 40.800 0.082 0.000 1.034 227 D HN 0.513 nan 8.370 nan 0.000 0.507 228 I N 1.532 122.131 120.570 0.048 0.000 2.581 228 I HA -0.033 4.137 4.170 -0.000 0.000 0.285 228 I C 1.259 177.394 176.117 0.028 0.000 1.129 228 I CA -0.098 61.221 61.300 0.031 0.000 1.397 228 I CB 0.323 38.336 38.000 0.022 0.000 1.399 228 I HN 0.438 nan 8.210 nan 0.000 0.537 229 A N 4.609 127.444 122.820 0.025 0.000 2.715 229 A HA -0.212 4.108 4.320 -0.000 0.000 0.301 229 A C 0.920 178.519 177.584 0.024 0.000 1.515 229 A CA 0.814 52.864 52.037 0.022 0.000 0.816 229 A CB -2.170 16.839 19.000 0.016 0.000 1.004 229 A HN 0.947 nan 8.150 nan 0.000 0.483 230 S N -1.016 114.701 115.700 0.029 0.000 2.575 230 S HA 0.213 4.683 4.470 -0.000 0.000 0.295 230 S C 0.876 175.490 174.600 0.023 0.000 1.267 230 S CA 0.453 58.670 58.200 0.029 0.000 1.074 230 S CB 0.818 64.039 63.200 0.035 0.000 0.829 230 S HN 0.551 nan 8.310 nan 0.000 0.497 231 K N 2.249 122.661 120.400 0.020 0.000 2.296 231 K HA 0.022 4.342 4.320 -0.000 0.000 0.200 231 K C 0.903 177.513 176.600 0.017 0.000 1.048 231 K CA 0.830 57.127 56.287 0.017 0.000 0.966 231 K CB -0.092 32.416 32.500 0.015 0.000 0.754 231 K HN 0.901 nan 8.250 nan 0.000 0.466 232 R N -1.133 119.378 120.500 0.019 0.000 2.780 232 R HA 0.247 4.587 4.340 -0.000 0.000 0.280 232 R C -1.238 175.075 176.300 0.022 0.000 1.016 232 R CA -0.905 55.206 56.100 0.018 0.000 0.854 232 R CB 0.827 31.136 30.300 0.015 0.000 1.293 232 R HN -0.033 nan 8.270 nan 0.000 0.483 233 T N -2.452 112.114 114.554 0.021 0.000 2.778 233 T HA 0.819 5.169 4.350 -0.000 0.000 0.293 233 T C 0.580 175.292 174.700 0.019 0.000 1.144 233 T CA -0.308 61.806 62.100 0.023 0.000 1.010 233 T CB 1.261 70.144 68.868 0.025 0.000 1.325 233 T HN 1.703 nan 8.240 nan 0.000 0.515 234 G N 0.621 109.433 108.800 0.020 0.000 2.750 234 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.228 234 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.228 234 G C 0.116 175.025 174.900 0.016 0.000 1.367 234 G CA 0.141 45.251 45.100 0.016 0.000 0.871 234 G HN 0.939 nan 8.290 nan 0.000 0.560 235 R N 0.116 120.624 120.500 0.014 0.000 2.394 235 R HA 0.308 4.648 4.340 -0.000 0.000 0.220 235 R C 1.762 178.069 176.300 0.011 0.000 0.887 235 R CA 0.394 56.502 56.100 0.014 0.000 1.034 235 R CB 0.578 30.886 30.300 0.014 0.000 1.179 235 R HN 0.838 nan 8.270 nan 0.000 0.561 236 G N 0.728 109.534 108.800 0.010 0.000 2.529 236 G HA2 0.365 4.325 3.960 -0.000 0.000 0.277 236 G HA3 0.365 4.325 3.960 -0.000 0.000 0.277 236 G C 0.336 175.241 174.900 0.008 0.000 1.383 236 G CA 0.171 45.276 45.100 0.008 0.000 1.050 236 G HN 0.300 nan 8.290 nan 0.000 0.526 237 G N 0.000 108.804 108.800 0.007 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.104 45.100 0.007 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925