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 1q81_1_C DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVDAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVG 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 45.094 45.100 -0.010 0.000 0.502 2 R N -0.222 120.274 120.500 -0.007 0.000 2.828 2 R HA 0.597 4.937 4.340 -0.000 0.000 0.264 2 R C 0.009 176.302 176.300 -0.011 0.000 1.022 2 R CA -1.017 55.080 56.100 -0.005 0.000 1.021 2 R CB 1.274 31.577 30.300 0.004 0.000 1.163 2 R HN 0.376 nan 8.270 nan 0.000 0.494 3 R N 1.826 122.318 120.500 -0.013 0.000 2.623 3 R HA 0.119 4.459 4.340 -0.000 0.000 0.271 3 R C 0.583 176.875 176.300 -0.014 0.000 1.043 3 R CA -0.004 56.081 56.100 -0.024 0.000 1.083 3 R CB -0.142 30.140 30.300 -0.029 0.000 0.974 3 R HN 0.583 nan 8.270 nan 0.000 0.436 4 I N -1.272 119.286 120.570 -0.021 0.000 3.021 4 I HA 0.046 4.216 4.170 -0.000 0.000 0.303 4 I C 1.671 177.787 176.117 -0.000 0.000 1.044 4 I CA -0.658 60.651 61.300 0.015 0.000 1.266 4 I CB 0.588 38.602 38.000 0.024 0.000 1.447 4 I HN 0.551 nan 8.210 nan 0.000 0.593 5 Q N 2.105 121.920 119.800 0.026 0.000 2.152 5 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 5 Q C 1.926 177.875 176.000 -0.084 0.000 0.985 5 Q CA 2.357 58.160 55.803 -0.000 0.000 0.863 5 Q CB -0.451 28.311 28.738 0.042 0.000 0.904 5 Q HN 1.052 nan 8.270 nan 0.000 0.422 6 G N -0.159 108.604 108.800 -0.061 0.000 2.470 6 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 6 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 6 G C 1.112 175.926 174.900 -0.144 0.000 1.121 6 G CA 0.653 45.695 45.100 -0.096 0.000 0.766 6 G HN 0.418 nan 8.290 nan 0.000 0.553 7 Q N -0.741 118.983 119.800 -0.127 0.000 2.212 7 Q HA 0.072 4.412 4.340 -0.000 0.000 0.199 7 Q C 2.809 178.699 176.000 -0.182 0.000 0.950 7 Q CA 0.319 56.045 55.803 -0.128 0.000 0.863 7 Q CB 0.058 28.746 28.738 -0.084 0.000 0.944 7 Q HN 0.173 nan 8.270 nan 0.000 0.465 8 R N 0.776 121.137 120.500 -0.231 0.000 2.075 8 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 8 R C 2.033 177.932 176.300 -0.669 0.000 1.126 8 R CA 1.228 57.148 56.100 -0.300 0.000 0.963 8 R CB -0.257 29.945 30.300 -0.164 0.000 0.858 8 R HN 0.159 nan 8.270 nan 0.000 0.435 9 R N -0.907 118.970 120.500 -1.037 0.000 2.154 9 R HA -0.172 4.168 4.340 -0.000 0.000 0.236 9 R C 2.257 178.273 176.300 -0.473 0.000 1.121 9 R CA 1.800 57.211 56.100 -1.148 0.000 0.915 9 R CB -1.250 28.704 30.300 -0.578 0.000 0.856 9 R HN 0.432 nan 8.270 nan 0.000 0.431 10 G N 1.000 109.634 108.800 -0.276 0.000 2.697 10 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.223 10 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.223 10 G C 1.290 176.133 174.900 -0.094 0.000 1.083 10 G CA 1.060 46.076 45.100 -0.139 0.000 0.722 10 G HN 0.372 nan 8.290 nan 0.000 0.604 11 R N -0.319 120.116 120.500 -0.108 0.000 2.148 11 R HA 0.135 4.475 4.340 -0.000 0.000 0.223 11 R C 1.932 178.237 176.300 0.008 0.000 1.088 11 R CA 0.554 56.632 56.100 -0.037 0.000 0.985 11 R CB -0.185 30.104 30.300 -0.018 0.000 0.880 11 R HN 0.431 nan 8.270 nan 0.000 0.451 12 G N 1.943 110.761 108.800 0.030 0.000 2.182 12 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 12 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 12 G C 0.288 175.263 174.900 0.125 0.000 1.042 12 G CA 0.428 45.581 45.100 0.087 0.000 0.775 12 G HN 0.471 nan 8.290 nan 0.000 0.501 13 T N -2.716 111.958 114.554 0.200 0.000 2.766 13 T HA 0.594 4.944 4.350 -0.000 0.000 0.295 13 T C 1.681 176.450 174.700 0.115 0.000 1.024 13 T CA 0.818 63.007 62.100 0.149 0.000 1.018 13 T CB 1.544 70.514 68.868 0.170 0.000 1.002 13 T HN 0.875 nan 8.240 nan 0.000 0.532 14 S N 0.750 116.466 115.700 0.027 0.000 2.393 14 S HA -0.236 4.234 4.470 -0.000 0.000 0.235 14 S C 2.123 176.675 174.600 -0.079 0.000 1.061 14 S CA 2.482 60.666 58.200 -0.026 0.000 1.129 14 S CB -1.549 61.622 63.200 -0.048 0.000 1.011 14 S HN 0.882 nan 8.310 nan 0.000 0.436 15 T N 0.739 115.176 114.554 -0.196 0.000 2.721 15 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 15 T C 1.184 175.552 174.700 -0.552 0.000 1.038 15 T CA 1.946 63.776 62.100 -0.449 0.000 1.145 15 T CB -0.491 67.929 68.868 -0.747 0.000 0.858 15 T HN 0.576 nan 8.240 nan 0.000 0.459 16 F N 0.071 120.028 119.950 0.012 0.000 2.721 16 F HA 0.331 4.858 4.527 -0.000 0.000 0.301 16 F C 1.406 177.216 175.800 0.016 0.000 1.096 16 F CA -0.496 57.515 58.000 0.017 0.000 1.308 16 F CB 0.058 39.067 39.000 0.014 0.000 1.086 16 F HN -0.219 nan 8.300 nan 0.000 0.587 17 R N 1.021 121.595 120.500 0.124 0.000 2.615 17 R HA 0.571 4.911 4.340 -0.000 0.000 0.270 17 R C 0.123 176.445 176.300 0.038 0.000 1.081 17 R CA -0.326 55.819 56.100 0.075 0.000 1.154 17 R CB 0.729 31.053 30.300 0.040 0.000 1.063 17 R HN 0.102 nan 8.270 nan 0.000 0.519 18 A N 3.097 125.931 122.820 0.022 0.000 2.340 18 A HA 0.295 4.615 4.320 -0.000 0.000 0.268 18 A C -1.860 175.643 177.584 -0.135 0.000 1.100 18 A CA -1.384 50.641 52.037 -0.020 0.000 0.803 18 A CB 0.208 19.230 19.000 0.035 0.000 1.043 18 A HN 0.560 nan 8.150 nan 0.000 0.488 19 P HA 0.065 nan 4.420 nan 0.000 0.237 19 P C 0.750 177.747 177.300 -0.506 0.000 1.723 19 P CA 0.114 63.111 63.100 -0.171 0.000 0.882 19 P CB -0.145 31.480 31.700 -0.125 0.000 1.810 20 S N 1.891 117.287 115.700 -0.506 0.000 2.425 20 S HA -0.268 4.202 4.470 -0.000 0.000 0.256 20 S C 1.878 176.308 174.600 -0.282 0.000 1.101 20 S CA 2.206 60.105 58.200 -0.502 0.000 1.188 20 S CB -1.456 61.661 63.200 -0.138 0.000 1.085 20 S HN 0.623 nan 8.310 nan 0.000 0.439 21 H N 1.070 120.020 119.070 -0.199 0.000 2.496 21 H HA -0.054 4.502 4.556 -0.000 0.000 0.296 21 H C 1.853 177.146 175.328 -0.059 0.000 1.107 21 H CA 1.777 57.768 56.048 -0.095 0.000 1.263 21 H CB -0.517 29.203 29.762 -0.071 0.000 1.369 21 H HN 0.371 nan 8.280 nan 0.000 0.541 22 R N -0.413 119.658 120.500 -0.715 0.000 2.280 22 R HA 0.133 4.473 4.340 -0.000 0.000 0.195 22 R C 0.176 176.479 176.300 0.005 0.000 0.935 22 R CA -0.183 55.666 56.100 -0.418 0.000 1.033 22 R CB 0.254 30.256 30.300 -0.496 0.000 0.964 22 R HN 0.326 nan 8.270 nan 0.000 0.489 23 Y N 0.371 120.600 120.300 -0.120 0.000 2.330 23 Y HA -0.038 4.512 4.550 -0.000 0.000 0.341 23 Y C 1.504 177.376 175.900 -0.046 0.000 1.278 23 Y CA -0.421 57.639 58.100 -0.066 0.000 1.453 23 Y CB 0.915 39.349 38.460 -0.045 0.000 1.342 23 Y HN -0.113 nan 8.280 nan 0.000 0.590 24 K N 1.353 121.815 120.400 0.104 0.000 2.157 24 K HA 0.321 4.641 4.320 -0.000 0.000 0.207 24 K C -0.234 176.385 176.600 0.032 0.000 1.030 24 K CA 0.542 56.854 56.287 0.042 0.000 0.965 24 K CB 0.297 32.798 32.500 0.001 0.000 0.877 24 K HN 0.600 nan 8.250 nan 0.000 0.460 25 A N 1.131 123.952 122.820 0.003 0.000 2.572 25 A HA 0.229 4.549 4.320 -0.000 0.000 0.295 25 A C -1.813 175.760 177.584 -0.017 0.000 1.072 25 A CA -0.696 51.341 52.037 0.001 0.000 0.691 25 A CB 1.498 20.496 19.000 -0.004 0.000 1.291 25 A HN 0.170 nan 8.150 nan 0.000 0.404 26 D N 2.574 122.968 120.400 -0.009 0.000 2.441 26 D HA 0.305 4.945 4.640 -0.000 0.000 0.221 26 D C -0.417 175.858 176.300 -0.043 0.000 1.156 26 D CA -0.013 53.973 54.000 -0.024 0.000 0.896 26 D CB 0.090 40.883 40.800 -0.012 0.000 1.028 26 D HN 0.468 nan 8.370 nan 0.000 0.509 27 L N 3.407 124.593 121.223 -0.060 0.000 2.534 27 L HA 0.167 4.507 4.340 -0.000 0.000 0.271 27 L C 0.820 177.628 176.870 -0.104 0.000 1.178 27 L CA 0.536 55.336 54.840 -0.067 0.000 0.907 27 L CB 0.240 42.256 42.059 -0.072 0.000 1.164 27 L HN 0.267 nan 8.230 nan 0.000 0.482 28 E N 1.391 121.533 120.200 -0.097 0.000 2.390 28 E HA 0.356 4.706 4.350 -0.000 0.000 0.277 28 E C -1.145 175.409 176.600 -0.077 0.000 0.939 28 E CA -1.010 55.304 56.400 -0.145 0.000 0.769 28 E CB 1.838 31.480 29.700 -0.098 0.000 1.251 28 E HN 0.445 nan 8.360 nan 0.000 0.450 29 H N 1.317 120.367 119.070 -0.034 0.000 2.771 29 H HA 0.178 4.734 4.556 -0.000 0.000 0.364 29 H C 0.299 175.591 175.328 -0.061 0.000 1.133 29 H CA 0.339 56.371 56.048 -0.027 0.000 1.423 29 H CB 0.543 30.294 29.762 -0.019 0.000 1.425 29 H HN 0.217 nan 8.280 nan 0.000 0.606 30 R N 1.405 121.933 120.500 0.047 0.000 2.679 30 R HA 0.138 4.478 4.340 -0.000 0.000 0.269 30 R C 0.093 176.358 176.300 -0.059 0.000 1.076 30 R CA -0.289 55.751 56.100 -0.101 0.000 1.160 30 R CB 0.698 30.814 30.300 -0.307 0.000 1.054 30 R HN 0.498 nan 8.270 nan 0.000 0.507 31 K N 1.539 121.890 120.400 -0.082 0.000 2.234 31 K HA 0.285 4.605 4.320 -0.000 0.000 0.277 31 K C -0.855 175.708 176.600 -0.061 0.000 1.038 31 K CA -0.457 55.799 56.287 -0.052 0.000 0.888 31 K CB 1.661 34.133 32.500 -0.046 0.000 1.091 31 K HN 0.178 nan 8.250 nan 0.000 0.467 32 V N 3.455 123.346 119.914 -0.038 0.000 2.459 32 V HA 0.053 4.173 4.120 -0.000 0.000 0.295 32 V C 0.693 176.776 176.094 -0.018 0.000 1.029 32 V CA -0.648 61.635 62.300 -0.030 0.000 0.874 32 V CB 1.531 33.344 31.823 -0.017 0.000 0.985 32 V HN 0.746 nan 8.190 nan 0.000 0.438 33 E N 1.894 122.085 120.200 -0.015 0.000 2.058 33 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 33 E C 0.644 177.241 176.600 -0.005 0.000 0.997 33 E CA 1.609 58.003 56.400 -0.010 0.000 0.801 33 E CB 0.116 29.812 29.700 -0.007 0.000 0.746 33 E HN 0.799 nan 8.360 nan 0.000 0.450 34 D N -5.016 115.383 120.400 -0.003 0.000 2.980 34 D HA 0.114 4.754 4.640 -0.000 0.000 0.319 34 D C 0.468 176.770 176.300 0.004 0.000 1.322 34 D CA 0.498 54.498 54.000 0.000 0.000 0.723 34 D CB -0.066 40.734 40.800 0.001 0.000 1.288 34 D HN 0.262 nan 8.370 nan 0.000 0.449 35 G N 1.098 109.901 108.800 0.005 0.000 2.498 35 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.229 35 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.229 35 G C 0.658 175.564 174.900 0.010 0.000 1.156 35 G CA 1.606 46.711 45.100 0.008 0.000 0.680 35 G HN 1.529 nan 8.290 nan 0.000 0.512 36 D N -2.231 118.176 120.400 0.013 0.000 2.139 36 D HA -0.270 4.370 4.640 -0.000 0.000 0.166 36 D C 2.144 178.461 176.300 0.029 0.000 1.145 36 D CA 3.021 57.032 54.000 0.018 0.000 1.097 36 D CB -1.746 39.062 40.800 0.013 0.000 1.164 36 D HN 1.916 nan 8.370 nan 0.000 0.513 37 V N -0.720 119.209 119.914 0.026 0.000 2.592 37 V HA -0.190 3.930 4.120 -0.000 0.000 0.262 37 V C 1.570 177.695 176.094 0.053 0.000 1.108 37 V CA 1.487 63.806 62.300 0.032 0.000 1.121 37 V CB -1.017 30.822 31.823 0.026 0.000 0.689 37 V HN 0.445 nan 8.190 nan 0.000 0.479 38 I N 2.197 122.809 120.570 0.071 0.000 2.664 38 I HA 0.464 4.634 4.170 -0.000 0.000 0.284 38 I C 0.548 176.768 176.117 0.172 0.000 1.154 38 I CA 1.119 62.502 61.300 0.137 0.000 1.402 38 I CB -0.576 37.504 38.000 0.133 0.000 1.395 38 I HN 0.572 nan 8.210 nan 0.000 0.545 39 A N 5.080 127.995 122.820 0.158 0.000 2.530 39 A HA 0.999 5.319 4.320 -0.000 0.000 0.288 39 A C -0.128 177.399 177.584 -0.096 0.000 1.172 39 A CA -0.054 52.005 52.037 0.037 0.000 0.733 39 A CB 2.048 21.046 19.000 -0.003 0.000 1.320 39 A HN 0.772 nan 8.150 nan 0.000 0.419 40 G N -1.324 107.282 108.800 -0.323 0.000 2.606 40 G HA2 0.616 4.576 3.960 -0.000 0.000 0.300 40 G HA3 0.616 4.576 3.960 -0.000 0.000 0.300 40 G C -1.240 173.459 174.900 -0.335 0.000 1.360 40 G CA -0.053 44.754 45.100 -0.487 0.000 0.783 40 G HN 0.953 nan 8.290 nan 0.000 0.484 41 T N -0.053 114.331 114.554 -0.283 0.000 2.876 41 T HA 0.515 4.865 4.350 -0.000 0.000 0.289 41 T C -0.325 174.282 174.700 -0.154 0.000 1.014 41 T CA -0.405 61.593 62.100 -0.171 0.000 0.986 41 T CB 1.970 70.775 68.868 -0.104 0.000 1.021 41 T HN 0.482 nan 8.240 nan 0.000 0.458 42 V N 3.824 123.673 119.914 -0.109 0.000 2.397 42 V HA 0.066 4.186 4.120 -0.000 0.000 0.262 42 V C 1.230 177.293 176.094 -0.051 0.000 1.047 42 V CA 0.106 62.360 62.300 -0.077 0.000 1.003 42 V CB 0.520 32.310 31.823 -0.055 0.000 1.037 42 V HN 0.863 nan 8.190 nan 0.000 0.480 43 V N 3.035 122.924 119.914 -0.041 0.000 2.725 43 V HA 0.126 4.246 4.120 -0.000 0.000 0.247 43 V C 0.527 176.613 176.094 -0.013 0.000 1.058 43 V CA 1.245 63.531 62.300 -0.023 0.000 1.080 43 V CB -0.051 31.763 31.823 -0.014 0.000 0.713 43 V HN 0.978 nan 8.190 nan 0.000 0.465 44 D N -1.584 118.810 120.400 -0.010 0.000 2.706 44 D HA 0.289 4.929 4.640 -0.000 0.000 0.227 44 D C -1.635 174.665 176.300 0.000 0.000 1.233 44 D CA -0.455 53.543 54.000 -0.003 0.000 0.768 44 D CB 1.562 42.364 40.800 0.003 0.000 1.490 44 D HN -0.141 nan 8.370 nan 0.000 0.458 45 I N 2.859 123.430 120.570 0.003 0.000 2.328 45 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 45 I C 0.373 176.500 176.117 0.017 0.000 1.012 45 I CA -0.339 60.965 61.300 0.006 0.000 1.195 45 I CB 0.734 38.736 38.000 0.005 0.000 1.350 45 I HN 0.326 nan 8.210 nan 0.000 0.464 46 E N 3.669 123.881 120.200 0.019 0.000 2.264 46 E HA 0.369 4.719 4.350 -0.000 0.000 0.260 46 E C -0.885 175.747 176.600 0.052 0.000 0.961 46 E CA -0.921 55.502 56.400 0.038 0.000 0.834 46 E CB 1.834 31.552 29.700 0.030 0.000 1.230 46 E HN 0.480 nan 8.360 nan 0.000 0.412 47 H N 0.627 119.686 119.070 -0.019 0.000 2.620 47 H HA 0.112 4.668 4.556 -0.000 0.000 0.313 47 H C -1.085 174.221 175.328 -0.036 0.000 1.075 47 H CA -0.402 55.630 56.048 -0.026 0.000 1.397 47 H CB 0.755 30.503 29.762 -0.023 0.000 1.446 47 H HN 0.221 nan 8.280 nan 0.000 0.493 48 D N 6.008 126.064 120.400 -0.574 0.000 2.380 48 D HA 0.150 4.790 4.640 -0.000 0.000 0.230 48 D C -1.746 174.172 176.300 -0.636 0.000 1.154 48 D CA -2.579 51.144 54.000 -0.463 0.000 0.859 48 D CB 1.601 42.219 40.800 -0.305 0.000 1.045 48 D HN 0.443 nan 8.370 nan 0.000 0.495 49 P HA -0.143 nan 4.420 nan 0.000 0.216 49 P C 0.881 178.002 177.300 -0.299 0.000 1.153 49 P CA 1.321 64.318 63.100 -0.171 0.000 0.858 49 P CB 0.268 31.988 31.700 0.032 0.000 0.789 50 A N -0.585 121.840 122.820 -0.657 0.000 2.066 50 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 50 A C 1.979 179.338 177.584 -0.375 0.000 1.157 50 A CA 1.190 52.725 52.037 -0.837 0.000 0.670 50 A CB -0.576 17.685 19.000 -1.231 0.000 0.804 50 A HN 0.153 nan 8.150 nan 0.000 0.453 51 R N -1.959 118.357 120.500 -0.307 0.000 2.487 51 R HA 0.266 4.606 4.340 -0.000 0.000 0.272 51 R C 0.284 176.495 176.300 -0.148 0.000 0.928 51 R CA 0.560 56.545 56.100 -0.192 0.000 1.077 51 R CB 0.334 30.530 30.300 -0.173 0.000 1.265 51 R HN 0.237 nan 8.270 nan 0.000 0.537 52 S N 0.247 115.825 115.700 -0.203 0.000 3.587 52 S HA -0.200 4.270 4.470 -0.000 0.000 0.337 52 S C -0.188 174.375 174.600 -0.061 0.000 1.119 52 S CA 0.808 58.958 58.200 -0.083 0.000 0.976 52 S CB -0.998 62.221 63.200 0.031 0.000 0.922 52 S HN 0.650 nan 8.310 nan 0.000 0.503 53 A N 0.710 123.441 122.820 -0.149 0.000 2.532 53 A HA 0.899 5.219 4.320 -0.000 0.000 0.290 53 A C -2.834 174.690 177.584 -0.101 0.000 1.143 53 A CA -1.725 50.266 52.037 -0.077 0.000 0.728 53 A CB 1.303 20.263 19.000 -0.066 0.000 1.317 53 A HN 0.145 nan 8.150 nan 0.000 0.414 54 P HA 0.424 nan 4.420 nan 0.000 0.274 54 P C -0.896 176.379 177.300 -0.042 0.000 1.237 54 P CA -0.091 62.994 63.100 -0.025 0.000 0.793 54 P CB 1.438 33.139 31.700 0.003 0.000 0.977 55 V N 1.235 121.129 119.914 -0.033 0.000 2.733 55 V HA 0.569 4.689 4.120 -0.000 0.000 0.306 55 V C -0.540 175.550 176.094 -0.007 0.000 1.084 55 V CA -0.857 61.425 62.300 -0.029 0.000 0.905 55 V CB 1.982 33.775 31.823 -0.050 0.000 1.010 55 V HN 0.799 nan 8.190 nan 0.000 0.424 56 A N 4.706 127.527 122.820 0.001 0.000 2.309 56 A HA 0.897 5.217 4.320 -0.000 0.000 0.298 56 A C 0.201 177.794 177.584 0.016 0.000 1.165 56 A CA 0.110 52.151 52.037 0.006 0.000 0.821 56 A CB 1.105 20.107 19.000 0.002 0.000 1.102 56 A HN 1.563 nan 8.150 nan 0.000 0.500 57 A N 2.122 124.949 122.820 0.011 0.000 2.301 57 A HA 0.626 4.946 4.320 -0.000 0.000 0.298 57 A C -0.379 177.209 177.584 0.006 0.000 1.185 57 A CA -0.309 51.741 52.037 0.021 0.000 0.830 57 A CB 0.431 19.441 19.000 0.016 0.000 1.112 57 A HN 1.087 nan 8.150 nan 0.000 0.508 58 V N 2.457 122.388 119.914 0.029 0.000 2.789 58 V HA 0.375 4.495 4.120 -0.000 0.000 0.311 58 V C -0.363 175.729 176.094 -0.004 0.000 1.073 58 V CA -0.624 61.647 62.300 -0.049 0.000 0.921 58 V CB 2.100 33.853 31.823 -0.117 0.000 1.009 58 V HN 0.975 nan 8.190 nan 0.000 0.426 59 E N 3.139 123.277 120.200 -0.103 0.000 2.102 59 E HA 0.446 4.796 4.350 -0.000 0.000 0.263 59 E C -1.365 175.179 176.600 -0.093 0.000 0.894 59 E CA -0.340 56.054 56.400 -0.011 0.000 0.746 59 E CB 1.454 31.147 29.700 -0.011 0.000 1.129 59 E HN 0.461 nan 8.360 nan 0.000 0.416 60 F N 1.240 121.192 119.950 0.003 0.000 2.378 60 F HA 0.099 4.625 4.527 -0.000 0.000 0.319 60 F C 1.899 177.701 175.800 0.002 0.000 1.155 60 F CA -0.151 57.850 58.000 0.003 0.000 1.157 60 F CB 0.639 39.641 39.000 0.003 0.000 1.252 60 F HN 0.501 nan 8.300 nan 0.000 0.550 61 E N 0.363 120.666 120.200 0.171 0.000 2.097 61 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 61 E C 0.948 177.602 176.600 0.090 0.000 1.000 61 E CA 1.615 58.072 56.400 0.095 0.000 0.804 61 E CB -0.265 29.482 29.700 0.079 0.000 0.740 61 E HN 0.591 nan 8.360 nan 0.000 0.454 62 D N -0.606 119.859 120.400 0.109 0.000 2.400 62 D HA 0.017 4.657 4.640 -0.000 0.000 0.243 62 D C 1.123 177.461 176.300 0.064 0.000 1.184 62 D CA 0.690 54.731 54.000 0.067 0.000 0.853 62 D CB 0.231 41.058 40.800 0.045 0.000 0.944 62 D HN 0.319 nan 8.370 nan 0.000 0.501 63 G N 0.495 109.343 108.800 0.080 0.000 2.267 63 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 63 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 63 G C 0.005 174.955 174.900 0.085 0.000 0.998 63 G CA 0.093 45.234 45.100 0.068 0.000 0.620 63 G HN 0.457 nan 8.290 nan 0.000 0.529 64 D N 0.757 121.219 120.400 0.104 0.000 2.425 64 D HA 0.397 5.037 4.640 -0.000 0.000 0.247 64 D C 0.667 177.084 176.300 0.195 0.000 1.147 64 D CA 0.401 54.457 54.000 0.093 0.000 0.879 64 D CB 1.058 41.850 40.800 -0.014 0.000 1.179 64 D HN 0.363 nan 8.370 nan 0.000 0.456 65 R N 2.514 123.092 120.500 0.131 0.000 2.393 65 R HA 0.468 4.808 4.340 -0.000 0.000 0.315 65 R C -1.057 175.314 176.300 0.118 0.000 0.952 65 R CA -0.481 55.705 56.100 0.143 0.000 0.842 65 R CB 0.808 31.157 30.300 0.082 0.000 1.163 65 R HN 0.388 nan 8.270 nan 0.000 0.450 66 R N 3.453 124.051 120.500 0.163 0.000 2.643 66 R HA 0.416 4.756 4.340 -0.000 0.000 0.269 66 R C -0.943 175.431 176.300 0.123 0.000 1.037 66 R CA -0.894 55.274 56.100 0.114 0.000 0.894 66 R CB 1.684 32.033 30.300 0.082 0.000 1.238 66 R HN 0.378 nan 8.270 nan 0.000 0.459 67 L N 2.548 123.814 121.223 0.072 0.000 2.371 67 L HA 0.467 4.807 4.340 -0.000 0.000 0.272 67 L C -0.181 176.727 176.870 0.063 0.000 1.124 67 L CA -0.209 54.663 54.840 0.054 0.000 0.816 67 L CB 0.727 42.798 42.059 0.021 0.000 1.129 67 L HN 0.445 nan 8.230 nan 0.000 0.448 68 I N 2.922 123.528 120.570 0.061 0.000 2.608 68 I HA 0.173 4.343 4.170 -0.000 0.000 0.295 68 I C -0.550 175.587 176.117 0.034 0.000 1.049 68 I CA -1.009 60.333 61.300 0.070 0.000 1.063 68 I CB 2.362 40.433 38.000 0.119 0.000 1.248 68 I HN 0.320 nan 8.210 nan 0.000 0.424 69 L N 6.926 128.165 121.223 0.026 0.000 2.678 69 L HA 0.233 4.573 4.340 -0.000 0.000 0.276 69 L C 0.181 177.066 176.870 0.025 0.000 1.142 69 L CA 0.154 54.997 54.840 0.004 0.000 0.961 69 L CB -0.460 41.593 42.059 -0.010 0.000 1.291 69 L HN 0.581 nan 8.230 nan 0.000 0.476 70 A N 7.906 130.731 122.820 0.009 0.000 2.320 70 A HA 0.683 5.003 4.320 -0.000 0.000 0.287 70 A C -2.351 175.240 177.584 0.011 0.000 1.181 70 A CA -1.282 50.763 52.037 0.013 0.000 0.831 70 A CB -0.170 18.832 19.000 0.004 0.000 1.102 70 A HN 0.686 nan 8.150 nan 0.000 0.513 71 P HA 0.187 nan 4.420 nan 0.000 0.278 71 P C -0.088 177.217 177.300 0.008 0.000 1.238 71 P CA -0.414 62.696 63.100 0.016 0.000 0.794 71 P CB 0.622 32.335 31.700 0.021 0.000 0.955 72 E N 1.762 121.966 120.200 0.007 0.000 2.467 72 E HA 0.163 4.513 4.350 -0.000 0.000 0.264 72 E C 0.849 177.450 176.600 0.002 0.000 1.020 72 E CA 0.798 57.200 56.400 0.003 0.000 0.945 72 E CB -0.445 29.257 29.700 0.003 0.000 0.942 72 E HN 0.748 nan 8.360 nan 0.000 0.449 73 G N 2.245 111.045 108.800 -0.001 0.000 2.136 73 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 73 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 73 G C -0.101 174.796 174.900 -0.005 0.000 0.989 73 G CA 0.116 45.215 45.100 -0.002 0.000 0.682 73 G HN 0.464 nan 8.290 nan 0.000 0.522 74 V N 0.038 119.949 119.914 -0.005 0.000 2.617 74 V HA 0.877 4.997 4.120 -0.000 0.000 0.298 74 V C 0.948 177.035 176.094 -0.011 0.000 1.048 74 V CA 0.286 62.580 62.300 -0.009 0.000 0.964 74 V CB 1.645 33.462 31.823 -0.009 0.000 1.004 74 V HN 0.904 nan 8.190 nan 0.000 0.466 75 G N 1.756 110.547 108.800 -0.015 0.000 2.733 75 G HA2 0.602 4.562 3.960 -0.000 0.000 0.288 75 G HA3 0.602 4.562 3.960 -0.000 0.000 0.288 75 G C -0.993 173.895 174.900 -0.020 0.000 1.373 75 G CA -0.744 44.347 45.100 -0.015 0.000 0.895 75 G HN 0.544 nan 8.290 nan 0.000 0.479 76 V N 0.665 120.569 119.914 -0.017 0.000 2.763 76 V HA 0.424 4.544 4.120 -0.000 0.000 0.306 76 V C 1.744 177.823 176.094 -0.024 0.000 1.059 76 V CA 1.797 64.085 62.300 -0.021 0.000 1.138 76 V CB 0.458 32.272 31.823 -0.015 0.000 0.940 76 V HN 2.117 nan 8.190 nan 0.000 0.489 77 G N 3.438 112.220 108.800 -0.031 0.000 2.383 77 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.229 77 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.229 77 G C 0.004 174.880 174.900 -0.040 0.000 1.089 77 G CA 0.149 45.229 45.100 -0.032 0.000 0.640 77 G HN 0.743 nan 8.290 nan 0.000 0.510 78 D N 1.249 121.626 120.400 -0.039 0.000 2.383 78 D HA 0.425 5.065 4.640 -0.000 0.000 0.233 78 D C 0.549 176.811 176.300 -0.063 0.000 1.233 78 D CA 0.845 54.819 54.000 -0.043 0.000 0.881 78 D CB 0.466 41.243 40.800 -0.038 0.000 1.212 78 D HN 0.543 nan 8.370 nan 0.000 0.467 79 E N 0.415 120.578 120.200 -0.061 0.000 2.210 79 E HA 0.466 4.816 4.350 -0.000 0.000 0.266 79 E C -1.160 175.393 176.600 -0.078 0.000 0.883 79 E CA -0.618 55.733 56.400 -0.081 0.000 0.761 79 E CB 0.844 30.507 29.700 -0.062 0.000 1.156 79 E HN 0.299 nan 8.360 nan 0.000 0.412 80 L N 2.384 123.540 121.223 -0.112 0.000 2.303 80 L HA 0.554 4.894 4.340 -0.000 0.000 0.266 80 L C -0.418 176.411 176.870 -0.069 0.000 1.011 80 L CA -0.927 53.864 54.840 -0.082 0.000 0.818 80 L CB 1.982 43.986 42.059 -0.092 0.000 1.326 80 L HN 0.511 nan 8.230 nan 0.000 0.435 81 Q N 0.702 120.494 119.800 -0.014 0.000 2.315 81 Q HA 0.590 4.930 4.340 -0.000 0.000 0.273 81 Q C -1.638 174.392 176.000 0.049 0.000 1.053 81 Q CA -0.733 55.083 55.803 0.023 0.000 0.817 81 Q CB 3.401 32.144 28.738 0.009 0.000 1.326 81 Q HN 0.298 nan 8.270 nan 0.000 0.423 82 V N 1.343 121.312 119.914 0.092 0.000 2.376 82 V HA 0.919 5.039 4.120 -0.000 0.000 0.287 82 V C 0.080 176.192 176.094 0.030 0.000 1.015 82 V CA -0.232 62.103 62.300 0.059 0.000 0.834 82 V CB 1.150 33.036 31.823 0.105 0.000 1.001 82 V HN 0.940 nan 8.190 nan 0.000 0.428 83 G N 2.594 111.395 108.800 0.002 0.000 2.322 83 G HA2 0.348 4.308 3.960 -0.000 0.000 0.295 83 G HA3 0.348 4.308 3.960 -0.000 0.000 0.295 83 G C 0.025 174.923 174.900 -0.003 0.000 1.369 83 G CA 0.037 45.138 45.100 0.001 0.000 0.821 83 G HN 0.291 nan 8.290 nan 0.000 0.536 84 V N 0.221 120.136 119.914 0.001 0.000 2.490 84 V HA -0.016 4.104 4.120 -0.000 0.000 0.250 84 V C 1.524 177.622 176.094 0.007 0.000 1.061 84 V CA 2.266 64.569 62.300 0.005 0.000 1.064 84 V CB -0.302 31.525 31.823 0.007 0.000 0.670 84 V HN 0.680 nan 8.190 nan 0.000 0.461 85 D N 0.271 120.675 120.400 0.006 0.000 2.368 85 D HA 0.310 4.950 4.640 -0.000 0.000 0.218 85 D C 0.893 177.196 176.300 0.005 0.000 1.112 85 D CA 0.414 54.418 54.000 0.006 0.000 0.834 85 D CB 0.472 41.276 40.800 0.006 0.000 0.953 85 D HN 0.442 nan 8.370 nan 0.000 0.505 86 A N 1.301 124.123 122.820 0.005 0.000 2.520 86 A HA -0.023 4.297 4.320 -0.000 0.000 0.235 86 A C 0.741 178.325 177.584 0.001 0.000 1.065 86 A CA 0.083 52.122 52.037 0.004 0.000 0.764 86 A CB 0.594 19.595 19.000 0.001 0.000 1.002 86 A HN 0.157 nan 8.150 nan 0.000 0.502 87 E N 0.193 120.393 120.200 -0.001 0.000 2.428 87 E HA 0.209 4.559 4.350 -0.000 0.000 0.257 87 E C -0.663 175.936 176.600 -0.002 0.000 1.197 87 E CA -0.102 56.297 56.400 -0.002 0.000 0.974 87 E CB 0.252 29.949 29.700 -0.005 0.000 0.976 87 E HN 0.525 nan 8.360 nan 0.000 0.463 88 I N 2.617 123.186 120.570 -0.001 0.000 2.417 88 I HA 0.330 4.500 4.170 -0.000 0.000 0.283 88 I C -0.219 175.898 176.117 0.000 0.000 1.121 88 I CA -0.198 61.103 61.300 0.001 0.000 1.211 88 I CB 0.409 38.411 38.000 0.002 0.000 1.492 88 I HN 0.329 nan 8.210 nan 0.000 0.522 89 A N 5.822 128.642 122.820 -0.001 0.000 2.532 89 A HA 0.876 5.196 4.320 -0.000 0.000 0.290 89 A C -2.845 174.739 177.584 0.000 0.000 1.143 89 A CA -1.770 50.266 52.037 -0.002 0.000 0.728 89 A CB 1.279 20.276 19.000 -0.005 0.000 1.317 89 A HN 0.166 nan 8.150 nan 0.000 0.414 90 P HA 0.357 nan 4.420 nan 0.000 0.267 90 P C 0.882 178.182 177.300 0.001 0.000 1.205 90 P CA 2.058 65.160 63.100 0.004 0.000 0.765 90 P CB 0.792 32.494 31.700 0.002 0.000 0.828 91 G N 1.933 110.738 108.800 0.008 0.000 2.194 91 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.236 91 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.236 91 G C 0.212 175.117 174.900 0.008 0.000 0.987 91 G CA -0.390 44.715 45.100 0.008 0.000 0.635 91 G HN 0.537 nan 8.290 nan 0.000 0.520 92 N N 0.524 119.225 118.700 0.002 0.000 2.492 92 N HA 0.671 5.411 4.740 -0.000 0.000 0.289 92 N C -0.386 175.111 175.510 -0.022 0.000 1.133 92 N CA 0.249 53.297 53.050 -0.005 0.000 0.961 92 N CB 1.395 39.878 38.487 -0.007 0.000 1.186 92 N HN 0.121 nan 8.380 nan 0.000 0.493 93 T N 1.826 116.351 114.554 -0.048 0.000 2.841 93 T HA 0.757 5.107 4.350 -0.000 0.000 0.283 93 T C -0.784 173.850 174.700 -0.109 0.000 1.000 93 T CA -0.676 61.343 62.100 -0.135 0.000 0.977 93 T CB 0.314 69.009 68.868 -0.289 0.000 0.979 93 T HN 0.452 nan 8.240 nan 0.000 0.446 94 L N 0.469 121.629 121.223 -0.104 0.000 2.724 94 L HA 0.695 5.035 4.340 -0.000 0.000 0.258 94 L C -3.072 173.775 176.870 -0.038 0.000 0.967 94 L CA -2.579 52.227 54.840 -0.056 0.000 0.891 94 L CB 1.522 43.569 42.059 -0.020 0.000 1.456 94 L HN 0.281 nan 8.230 nan 0.000 0.416 95 P HA 0.033 nan 4.420 nan 0.000 0.266 95 P C 0.839 178.150 177.300 0.019 0.000 1.186 95 P CA -0.009 63.092 63.100 0.002 0.000 0.767 95 P CB 0.976 32.682 31.700 0.009 0.000 0.820 96 L N 1.768 122.996 121.223 0.009 0.000 2.187 96 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 96 L C 2.630 179.512 176.870 0.020 0.000 1.100 96 L CA 1.853 56.692 54.840 -0.001 0.000 0.765 96 L CB -0.921 41.107 42.059 -0.053 0.000 0.904 96 L HN 0.427 nan 8.230 nan 0.000 0.437 97 A N -0.150 122.690 122.820 0.034 0.000 1.877 97 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 97 A C 2.169 179.929 177.584 0.294 0.000 1.186 97 A CA 1.437 53.572 52.037 0.164 0.000 0.620 97 A CB -0.283 18.767 19.000 0.084 0.000 0.822 97 A HN 0.340 nan 8.150 nan 0.000 0.443 98 E N 0.009 120.292 120.200 0.137 0.000 2.347 98 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 98 E C 0.391 177.041 176.600 0.084 0.000 1.008 98 E CA 0.132 56.584 56.400 0.086 0.000 0.852 98 E CB -0.267 29.459 29.700 0.043 0.000 0.783 98 E HN 0.477 nan 8.360 nan 0.000 0.505 99 I N 3.894 124.542 120.570 0.130 0.000 2.529 99 I HA 0.075 4.245 4.170 -0.000 0.000 0.284 99 I C -2.048 174.145 176.117 0.127 0.000 1.082 99 I CA -2.436 58.930 61.300 0.109 0.000 1.406 99 I CB 0.144 38.206 38.000 0.103 0.000 1.405 99 I HN -0.218 nan 8.210 nan 0.000 0.548 100 P HA 0.151 nan 4.420 nan 0.000 0.282 100 P C -0.379 176.945 177.300 0.040 0.000 1.274 100 P CA -0.394 62.700 63.100 -0.010 0.000 0.770 100 P CB 0.510 32.200 31.700 -0.017 0.000 0.867 101 E N 1.863 122.080 120.200 0.029 0.000 2.492 101 E HA 0.088 4.438 4.350 -0.000 0.000 0.266 101 E C 1.263 177.891 176.600 0.047 0.000 1.047 101 E CA 0.990 57.445 56.400 0.091 0.000 0.968 101 E CB -0.236 29.512 29.700 0.080 0.000 0.960 101 E HN 0.796 nan 8.360 nan 0.000 0.452 102 G N 0.810 109.639 108.800 0.049 0.000 2.176 102 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.253 102 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.253 102 G C 0.154 175.070 174.900 0.027 0.000 0.979 102 G CA 0.176 45.294 45.100 0.030 0.000 0.641 102 G HN 0.372 nan 8.290 nan 0.000 0.530 103 V N 1.392 121.327 119.914 0.035 0.000 2.539 103 V HA 0.538 4.658 4.120 -0.000 0.000 0.292 103 V C -1.883 174.231 176.094 0.032 0.000 1.045 103 V CA -1.745 60.574 62.300 0.030 0.000 0.945 103 V CB 1.857 33.699 31.823 0.032 0.000 0.993 103 V HN 0.057 nan 8.190 nan 0.000 0.464 104 P HA 0.338 nan 4.420 nan 0.000 0.276 104 P C -0.811 176.509 177.300 0.033 0.000 1.243 104 P CA 0.204 63.320 63.100 0.027 0.000 0.768 104 P CB 0.912 32.625 31.700 0.021 0.000 0.856 105 V N 3.433 123.371 119.914 0.040 0.000 3.155 105 V HA 0.733 4.853 4.120 -0.000 0.000 0.313 105 V C 0.060 176.190 176.094 0.060 0.000 1.162 105 V CA -0.432 61.898 62.300 0.050 0.000 1.048 105 V CB 2.230 34.087 31.823 0.057 0.000 1.092 105 V HN 0.839 nan 8.190 nan 0.000 0.447 106 C N -0.181 119.164 119.300 0.075 0.000 3.311 106 C HA 0.743 5.203 4.460 -0.000 0.000 0.325 106 C C -0.184 174.872 174.990 0.110 0.000 1.352 106 C CA -0.983 58.084 59.018 0.081 0.000 1.308 106 C CB 0.748 28.524 27.740 0.060 0.000 1.619 106 C HN 1.167 nan 8.230 nan 0.000 0.469 107 N N 0.004 118.754 118.700 0.083 0.000 2.696 107 N HA -0.146 4.594 4.740 -0.000 0.000 0.256 107 N C -0.581 174.995 175.510 0.110 0.000 1.031 107 N CA 0.862 53.936 53.050 0.040 0.000 0.730 107 N CB -0.906 37.595 38.487 0.023 0.000 0.894 107 N HN 0.972 nan 8.380 nan 0.000 0.544 108 V N 1.323 121.306 119.914 0.114 0.000 2.498 108 V HA 0.172 4.292 4.120 -0.000 0.000 0.279 108 V C 1.034 177.146 176.094 0.031 0.000 1.048 108 V CA -0.521 61.871 62.300 0.153 0.000 0.967 108 V CB 1.273 33.244 31.823 0.245 0.000 0.988 108 V HN 0.287 nan 8.190 nan 0.000 0.473 109 E N 2.336 122.567 120.200 0.052 0.000 2.373 109 E HA 0.077 4.426 4.350 -0.000 0.000 0.267 109 E C 0.844 177.423 176.600 -0.036 0.000 1.032 109 E CA -0.011 56.359 56.400 -0.050 0.000 0.889 109 E CB 0.932 30.651 29.700 0.030 0.000 0.984 109 E HN 0.669 nan 8.360 nan 0.000 0.425 110 S N 1.680 117.269 115.700 -0.187 0.000 2.414 110 S HA -0.067 4.403 4.470 -0.000 0.000 0.227 110 S C 0.590 175.246 174.600 0.094 0.000 1.022 110 S CA 0.818 59.043 58.200 0.042 0.000 0.958 110 S CB 0.218 63.356 63.200 -0.104 0.000 0.797 110 S HN 0.547 nan 8.310 nan 0.000 0.493 111 S N 1.459 117.171 115.700 0.019 0.000 2.540 111 S HA 0.581 5.051 4.470 -0.000 0.000 0.275 111 S C -3.270 171.338 174.600 0.015 0.000 1.123 111 S CA -1.573 56.643 58.200 0.026 0.000 0.907 111 S CB 1.999 65.209 63.200 0.015 0.000 1.081 111 S HN 0.111 nan 8.310 nan 0.000 0.476 112 P HA 0.192 nan 4.420 nan 0.000 0.261 112 P C 1.116 178.423 177.300 0.013 0.000 1.173 112 P CA 1.730 64.842 63.100 0.021 0.000 0.760 112 P CB 0.150 31.860 31.700 0.016 0.000 0.783 113 G N 3.949 112.761 108.800 0.020 0.000 2.234 113 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.235 113 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.235 113 G C 0.615 175.512 174.900 -0.004 0.000 0.997 113 G CA 0.457 45.564 45.100 0.012 0.000 0.623 113 G HN 0.583 nan 8.290 nan 0.000 0.514 114 D N 0.350 120.737 120.400 -0.021 0.000 2.378 114 D HA 0.347 4.987 4.640 -0.000 0.000 0.222 114 D C 2.008 178.259 176.300 -0.082 0.000 0.980 114 D CA 1.502 55.469 54.000 -0.055 0.000 0.907 114 D CB -0.617 40.134 40.800 -0.083 0.000 0.899 114 D HN 1.745 nan 8.370 nan 0.000 0.527 115 G N -1.178 107.587 108.800 -0.057 0.000 2.176 115 G HA2 0.054 4.014 3.960 -0.000 0.000 0.253 115 G HA3 0.054 4.014 3.960 -0.000 0.000 0.253 115 G C 0.717 175.396 174.900 -0.369 0.000 0.979 115 G CA 0.072 45.093 45.100 -0.131 0.000 0.641 115 G HN 1.446 nan 8.290 nan 0.000 0.530 116 G N -1.433 107.206 108.800 -0.268 0.000 3.069 116 G HA2 0.407 4.367 3.960 -0.000 0.000 0.686 116 G HA3 0.407 4.367 3.960 -0.000 0.000 0.686 116 G C -0.022 174.683 174.900 -0.326 0.000 1.161 116 G CA 0.517 45.421 45.100 -0.325 0.000 0.804 116 G HN 0.781 nan 8.290 nan 0.000 0.608 117 K N 0.673 120.817 120.400 -0.427 0.000 2.703 117 K HA 0.241 4.561 4.320 -0.000 0.000 0.196 117 K C 0.888 177.223 176.600 -0.442 0.000 1.457 117 K CA 0.497 56.451 56.287 -0.555 0.000 1.115 117 K CB 0.201 32.126 32.500 -0.957 0.000 1.661 117 K HN 0.463 nan 8.250 nan 0.000 0.552 118 F N 2.014 121.954 119.950 -0.016 0.000 2.371 118 F HA 0.468 4.995 4.527 -0.000 0.000 0.329 118 F C 0.777 176.574 175.800 -0.004 0.000 1.107 118 F CA -0.713 57.283 58.000 -0.007 0.000 1.137 118 F CB 0.604 39.605 39.000 0.000 0.000 1.214 118 F HN 0.127 nan 8.300 nan 0.000 0.536 119 A N 2.462 125.404 122.820 0.203 0.000 1.658 119 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 119 A C 0.668 178.289 177.584 0.060 0.000 1.266 119 A CA 0.767 52.867 52.037 0.107 0.000 0.697 119 A CB -0.938 18.122 19.000 0.101 0.000 1.180 119 A HN 0.934 nan 8.150 nan 0.000 0.226 120 R N 0.435 120.955 120.500 0.032 0.000 2.637 120 R HA 0.415 4.755 4.340 -0.000 0.000 0.262 120 R C 0.829 177.123 176.300 -0.009 0.000 0.959 120 R CA 0.324 56.424 56.100 0.000 0.000 1.061 120 R CB 0.187 30.469 30.300 -0.031 0.000 1.610 120 R HN 1.312 nan 8.270 nan 0.000 0.548 121 A N 1.641 124.461 122.820 0.000 0.000 2.313 121 A HA 0.379 4.699 4.320 -0.000 0.000 0.261 121 A C 0.296 177.877 177.584 -0.005 0.000 1.090 121 A CA -0.172 51.860 52.037 -0.008 0.000 0.807 121 A CB 0.389 19.391 19.000 0.003 0.000 1.055 121 A HN 0.168 nan 8.150 nan 0.000 0.492 122 S N 0.204 115.897 115.700 -0.012 0.000 3.074 122 S HA 0.270 4.740 4.470 -0.000 0.000 0.359 122 S C 1.490 176.088 174.600 -0.003 0.000 1.207 122 S CA 1.294 59.488 58.200 -0.010 0.000 1.061 122 S CB -0.588 62.606 63.200 -0.011 0.000 0.769 122 S HN 2.245 nan 8.310 nan 0.000 0.512 123 G N 1.713 110.513 108.800 -0.001 0.000 2.180 123 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.263 123 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.263 123 G C 0.349 175.254 174.900 0.008 0.000 0.989 123 G CA 0.485 45.587 45.100 0.002 0.000 0.692 123 G HN 1.337 nan 8.290 nan 0.000 0.526 124 V N -1.993 117.928 119.914 0.012 0.000 3.295 124 V HA 0.913 5.033 4.120 -0.000 0.000 0.308 124 V C -0.055 176.054 176.094 0.024 0.000 1.068 124 V CA -0.371 61.940 62.300 0.018 0.000 1.062 124 V CB 1.767 33.605 31.823 0.024 0.000 1.162 124 V HN 1.475 nan 8.190 nan 0.000 0.456 125 N N -0.528 118.189 118.700 0.028 0.000 2.935 125 N HA 0.675 5.415 4.740 -0.000 0.000 0.248 125 N C -0.957 174.574 175.510 0.034 0.000 1.276 125 N CA -0.118 52.952 53.050 0.034 0.000 0.906 125 N CB 1.389 39.892 38.487 0.027 0.000 1.564 125 N HN 1.184 nan 8.380 nan 0.000 0.500 126 A N 0.325 123.171 122.820 0.044 0.000 2.256 126 A HA 0.739 5.059 4.320 -0.000 0.000 0.318 126 A C -0.649 176.952 177.584 0.029 0.000 1.103 126 A CA -0.281 51.778 52.037 0.037 0.000 0.860 126 A CB 1.084 20.118 19.000 0.056 0.000 1.182 126 A HN 0.718 nan 8.150 nan 0.000 0.501 127 Q N 0.052 119.864 119.800 0.019 0.000 2.309 127 Q HA 0.506 4.846 4.340 -0.000 0.000 0.270 127 Q C -1.739 174.273 176.000 0.020 0.000 1.023 127 Q CA -0.442 55.372 55.803 0.019 0.000 0.758 127 Q CB 1.356 30.101 28.738 0.012 0.000 1.247 127 Q HN 0.620 nan 8.270 nan 0.000 0.455 128 L N 5.912 127.154 121.223 0.032 0.000 2.325 128 L HA 0.273 4.613 4.340 -0.000 0.000 0.284 128 L C -0.521 176.377 176.870 0.048 0.000 1.089 128 L CA 0.659 55.522 54.840 0.038 0.000 0.836 128 L CB 0.038 42.136 42.059 0.064 0.000 1.184 128 L HN 0.964 nan 8.230 nan 0.000 0.444 129 L N 2.446 123.690 121.223 0.034 0.000 2.296 129 L HA 0.250 4.590 4.340 -0.000 0.000 0.193 129 L C 0.572 177.481 176.870 0.065 0.000 1.123 129 L CA 0.223 55.087 54.840 0.039 0.000 0.805 129 L CB -0.368 41.701 42.059 0.017 0.000 1.004 129 L HN 0.475 nan 8.230 nan 0.000 0.478 130 T N -1.200 113.383 114.554 0.047 0.000 2.888 130 T HA 0.455 4.805 4.350 -0.000 0.000 0.284 130 T C -0.924 173.810 174.700 0.056 0.000 1.017 130 T CA -0.382 61.758 62.100 0.067 0.000 1.022 130 T CB 2.074 70.961 68.868 0.032 0.000 1.013 130 T HN 0.045 nan 8.240 nan 0.000 0.465 131 H N 0.504 119.577 119.070 0.005 0.000 2.748 131 H HA 0.784 5.340 4.556 -0.000 0.000 0.315 131 H C -0.152 175.179 175.328 0.005 0.000 1.429 131 H CA -0.134 55.917 56.048 0.006 0.000 1.444 131 H CB 1.320 31.085 29.762 0.005 0.000 1.827 131 H HN 0.655 nan 8.280 nan 0.000 0.754 132 D N -1.556 118.921 120.400 0.129 0.000 3.056 132 D HA -0.002 4.638 4.640 -0.000 0.000 0.303 132 D C -0.233 176.101 176.300 0.057 0.000 1.195 132 D CA -0.460 53.581 54.000 0.069 0.000 0.721 132 D CB 0.554 41.369 40.800 0.026 0.000 1.276 132 D HN 0.594 nan 8.370 nan 0.000 0.452 133 R N 0.043 120.565 120.500 0.037 0.000 2.312 133 R HA 0.289 4.629 4.340 -0.000 0.000 0.205 133 R C 1.167 177.476 176.300 0.015 0.000 0.904 133 R CA 0.248 56.366 56.100 0.030 0.000 1.052 133 R CB 0.462 30.778 30.300 0.026 0.000 1.014 133 R HN 0.249 nan 8.270 nan 0.000 0.503 134 N N -0.476 118.229 118.700 0.009 0.000 2.474 134 N HA 0.042 4.782 4.740 -0.000 0.000 0.224 134 N C -0.437 175.068 175.510 -0.008 0.000 1.092 134 N CA 0.330 53.382 53.050 0.002 0.000 0.844 134 N CB 1.467 39.957 38.487 0.004 0.000 1.381 134 N HN -0.100 nan 8.380 nan 0.000 0.458 135 V N 1.008 120.913 119.914 -0.015 0.000 2.686 135 V HA 0.745 4.865 4.120 -0.000 0.000 0.306 135 V C -1.523 174.535 176.094 -0.060 0.000 1.065 135 V CA -0.710 61.573 62.300 -0.028 0.000 0.894 135 V CB 1.578 33.390 31.823 -0.017 0.000 1.004 135 V HN 0.170 nan 8.190 nan 0.000 0.424 136 A N 6.519 129.288 122.820 -0.085 0.000 2.316 136 A HA 0.720 5.040 4.320 -0.000 0.000 0.324 136 A C -0.555 176.977 177.584 -0.088 0.000 1.375 136 A CA -0.436 51.512 52.037 -0.148 0.000 0.882 136 A CB 0.871 19.751 19.000 -0.200 0.000 1.152 136 A HN 0.977 nan 8.150 nan 0.000 0.512 137 V N 3.466 123.340 119.914 -0.067 0.000 2.508 137 V HA 0.289 4.409 4.120 -0.000 0.000 0.281 137 V C 0.153 176.226 176.094 -0.035 0.000 1.041 137 V CA 0.002 62.277 62.300 -0.041 0.000 1.016 137 V CB 0.943 32.752 31.823 -0.024 0.000 0.984 137 V HN 0.576 nan 8.190 nan 0.000 0.478 138 V N 4.949 124.841 119.914 -0.037 0.000 2.735 138 V HA 0.448 4.568 4.120 -0.000 0.000 0.310 138 V C -0.092 175.976 176.094 -0.044 0.000 1.061 138 V CA -1.069 61.214 62.300 -0.029 0.000 0.913 138 V CB 2.127 33.941 31.823 -0.016 0.000 1.005 138 V HN 0.851 nan 8.190 nan 0.000 0.428 139 K N 4.639 125.022 120.400 -0.029 0.000 2.299 139 K HA 0.558 4.878 4.320 -0.000 0.000 0.268 139 K C -0.721 175.857 176.600 -0.038 0.000 1.075 139 K CA -0.484 55.781 56.287 -0.036 0.000 0.936 139 K CB 0.516 33.004 32.500 -0.019 0.000 1.228 139 K HN 0.588 nan 8.250 nan 0.000 0.454 140 L N 5.778 126.959 121.223 -0.071 0.000 2.464 140 L HA 0.162 4.502 4.340 -0.000 0.000 0.264 140 L C -1.003 175.848 176.870 -0.033 0.000 1.199 140 L CA -1.642 53.159 54.840 -0.066 0.000 0.818 140 L CB 0.347 42.315 42.059 -0.152 0.000 1.102 140 L HN 0.568 nan 8.230 nan 0.000 0.473 141 P HA -0.216 nan 4.420 nan 0.000 0.219 141 P C 1.323 178.621 177.300 -0.003 0.000 1.144 141 P CA 1.597 64.699 63.100 0.003 0.000 0.806 141 P CB 0.039 31.751 31.700 0.019 0.000 0.771 142 S N -1.574 114.117 115.700 -0.015 0.000 2.453 142 S HA 0.138 4.608 4.470 -0.000 0.000 0.231 142 S C 1.812 176.402 174.600 -0.017 0.000 1.005 142 S CA 1.178 59.370 58.200 -0.013 0.000 0.949 142 S CB -1.055 62.132 63.200 -0.022 0.000 0.774 142 S HN 0.336 nan 8.310 nan 0.000 0.510 143 G N 0.756 109.541 108.800 -0.025 0.000 2.253 143 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.209 143 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.209 143 G C -0.134 174.746 174.900 -0.034 0.000 0.997 143 G CA 0.074 45.161 45.100 -0.023 0.000 0.640 143 G HN 0.737 nan 8.290 nan 0.000 0.496 144 E N 1.325 121.495 120.200 -0.049 0.000 2.398 144 E HA 0.375 4.725 4.350 -0.000 0.000 0.263 144 E C 0.457 177.014 176.600 -0.072 0.000 1.046 144 E CA -0.307 56.057 56.400 -0.061 0.000 0.908 144 E CB 0.173 29.825 29.700 -0.080 0.000 0.963 144 E HN 0.174 nan 8.360 nan 0.000 0.431 145 M N 3.843 123.406 119.600 -0.061 0.000 2.084 145 M HA 0.221 4.701 4.480 -0.000 0.000 0.351 145 M C -0.359 175.893 176.300 -0.080 0.000 1.240 145 M CA -0.404 54.860 55.300 -0.059 0.000 1.083 145 M CB 0.559 33.136 32.600 -0.039 0.000 1.593 145 M HN 0.275 nan 8.290 nan 0.000 0.463 146 K N 3.378 123.717 120.400 -0.101 0.000 2.274 146 K HA 0.431 4.751 4.320 -0.000 0.000 0.262 146 K C -0.783 175.770 176.600 -0.078 0.000 0.961 146 K CA -0.315 55.897 56.287 -0.126 0.000 0.833 146 K CB 1.171 33.531 32.500 -0.234 0.000 1.102 146 K HN 0.497 nan 8.250 nan 0.000 0.436 147 R N 4.310 124.777 120.500 -0.056 0.000 2.234 147 R HA 0.427 4.767 4.340 -0.000 0.000 0.324 147 R C -0.552 175.738 176.300 -0.016 0.000 1.054 147 R CA -0.389 55.692 56.100 -0.033 0.000 0.912 147 R CB 0.483 30.769 30.300 -0.024 0.000 1.030 147 R HN 0.448 nan 8.270 nan 0.000 0.455 148 L N 1.535 122.750 121.223 -0.012 0.000 2.401 148 L HA 0.289 4.629 4.340 -0.000 0.000 0.266 148 L C -0.106 176.763 176.870 -0.002 0.000 0.991 148 L CA -1.129 53.719 54.840 0.014 0.000 0.818 148 L CB 2.132 44.217 42.059 0.043 0.000 1.321 148 L HN 0.545 nan 8.230 nan 0.000 0.413 149 D N 4.447 124.854 120.400 0.013 0.000 2.493 149 D HA -0.006 4.634 4.640 -0.000 0.000 0.240 149 D C -1.577 174.717 176.300 -0.011 0.000 1.142 149 D CA -0.914 53.087 54.000 0.003 0.000 0.872 149 D CB 1.577 42.386 40.800 0.014 0.000 1.173 149 D HN 0.299 nan 8.370 nan 0.000 0.467 150 P HA -0.144 nan 4.420 nan 0.000 0.231 150 P C 0.929 178.218 177.300 -0.017 0.000 1.158 150 P CA 0.678 63.748 63.100 -0.051 0.000 0.763 150 P CB 0.498 32.166 31.700 -0.054 0.000 0.805 151 Q N -0.408 119.391 119.800 -0.001 0.000 2.311 151 Q HA 0.030 4.370 4.340 -0.000 0.000 0.203 151 Q C 0.479 176.487 176.000 0.013 0.000 0.954 151 Q CA 0.147 55.954 55.803 0.007 0.000 0.885 151 Q CB -1.252 27.491 28.738 0.009 0.000 0.963 151 Q HN 0.161 nan 8.270 nan 0.000 0.471 152 C N 2.679 121.991 119.300 0.020 0.000 2.517 152 C HA 0.032 4.492 4.460 -0.000 0.000 0.403 152 C C 0.582 175.595 174.990 0.038 0.000 1.467 152 C CA -0.183 58.858 59.018 0.039 0.000 1.542 152 C CB -1.004 26.771 27.740 0.058 0.000 2.482 152 C HN 0.314 nan 8.230 nan 0.000 0.610 153 R N 2.432 122.961 120.500 0.048 0.000 2.490 153 R HA 0.631 4.971 4.340 -0.000 0.000 0.278 153 R C 0.038 176.370 176.300 0.052 0.000 1.069 153 R CA -0.081 56.023 56.100 0.005 0.000 1.080 153 R CB 0.795 31.064 30.300 -0.053 0.000 1.030 153 R HN 0.844 nan 8.270 nan 0.000 0.491 154 A N 1.123 123.931 122.820 -0.020 0.000 2.593 154 A HA 0.577 4.897 4.320 -0.000 0.000 0.290 154 A C -0.952 176.620 177.584 -0.021 0.000 1.126 154 A CA -0.665 51.417 52.037 0.076 0.000 0.695 154 A CB 2.095 21.148 19.000 0.088 0.000 1.290 154 A HN 0.540 nan 8.150 nan 0.000 0.414 155 T N 1.302 115.902 114.554 0.077 0.000 2.859 155 T HA 0.546 4.896 4.350 -0.000 0.000 0.281 155 T C 0.048 174.775 174.700 0.045 0.000 1.005 155 T CA -0.092 62.036 62.100 0.046 0.000 1.025 155 T CB 0.635 69.575 68.868 0.121 0.000 0.977 155 T HN 0.436 nan 8.240 nan 0.000 0.458 156 I N 2.575 123.160 120.570 0.026 0.000 2.575 156 I HA 0.505 4.675 4.170 -0.000 0.000 0.285 156 I C 1.196 177.329 176.117 0.027 0.000 1.085 156 I CA 0.399 61.714 61.300 0.025 0.000 1.403 156 I CB 0.301 38.310 38.000 0.015 0.000 1.409 156 I HN 0.934 nan 8.210 nan 0.000 0.557 157 G N 4.313 113.128 108.800 0.026 0.000 2.549 157 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.404 157 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.404 157 G C -0.823 174.093 174.900 0.026 0.000 1.292 157 G CA -0.464 44.649 45.100 0.022 0.000 0.935 157 G HN 0.980 nan 8.290 nan 0.000 0.512 158 V N -1.983 117.943 119.914 0.020 0.000 2.581 158 V HA 0.821 4.941 4.120 -0.000 0.000 0.303 158 V C 1.091 177.195 176.094 0.017 0.000 1.041 158 V CA -0.651 61.661 62.300 0.020 0.000 0.907 158 V CB 1.331 33.163 31.823 0.014 0.000 0.994 158 V HN 1.574 nan 8.190 nan 0.000 0.442 159 V N 4.115 124.040 119.914 0.018 0.000 3.083 159 V HA 0.243 4.363 4.120 -0.000 0.000 0.303 159 V C 1.580 177.677 176.094 0.004 0.000 1.151 159 V CA 1.265 63.572 62.300 0.011 0.000 1.275 159 V CB 0.154 31.982 31.823 0.008 0.000 0.950 159 V HN 1.316 nan 8.190 nan 0.000 0.506 160 G N 1.693 110.492 108.800 -0.001 0.000 2.651 160 G HA2 0.468 4.428 3.960 -0.000 0.000 0.260 160 G HA3 0.468 4.428 3.960 -0.000 0.000 0.260 160 G C 1.028 175.924 174.900 -0.006 0.000 1.216 160 G CA 0.080 45.178 45.100 -0.003 0.000 0.913 160 G HN 1.975 nan 8.290 nan 0.000 0.535 161 G N -1.743 107.055 108.800 -0.005 0.000 2.155 161 G HA2 0.096 4.056 3.960 -0.000 0.000 0.257 161 G HA3 0.096 4.056 3.960 -0.000 0.000 0.257 161 G C 0.976 175.871 174.900 -0.008 0.000 0.983 161 G CA 0.686 45.783 45.100 -0.005 0.000 0.676 161 G HN 1.746 nan 8.290 nan 0.000 0.528 162 G N -1.242 107.554 108.800 -0.007 0.000 2.818 162 G HA2 0.432 4.392 3.960 -0.000 0.000 0.235 162 G HA3 0.432 4.392 3.960 -0.000 0.000 0.235 162 G C 1.653 176.545 174.900 -0.014 0.000 1.244 162 G CA 1.549 46.644 45.100 -0.008 0.000 0.853 162 G HN 1.983 nan 8.290 nan 0.000 0.596 163 G N 0.012 108.803 108.800 -0.016 0.000 2.184 163 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.264 163 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.264 163 G C 1.370 176.248 174.900 -0.038 0.000 0.975 163 G CA 1.173 46.259 45.100 -0.024 0.000 0.642 163 G HN 0.913 nan 8.290 nan 0.000 0.536 164 R N 0.082 120.559 120.500 -0.038 0.000 2.088 164 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 164 R C 2.549 178.794 176.300 -0.091 0.000 1.136 164 R CA 2.365 58.429 56.100 -0.060 0.000 0.926 164 R CB -0.844 29.429 30.300 -0.044 0.000 0.837 164 R HN 0.344 nan 8.270 nan 0.000 0.429 165 T N 1.292 115.807 114.554 -0.066 0.000 2.896 165 T HA -0.141 4.209 4.350 -0.000 0.000 0.270 165 T C 0.817 175.471 174.700 -0.076 0.000 1.104 165 T CA 1.603 63.663 62.100 -0.067 0.000 1.115 165 T CB -0.357 68.498 68.868 -0.022 0.000 0.843 165 T HN 0.397 nan 8.240 nan 0.000 0.523 166 D N 0.632 120.991 120.400 -0.069 0.000 2.178 166 D HA 0.018 4.658 4.640 -0.000 0.000 0.202 166 D C 1.045 177.299 176.300 -0.075 0.000 0.974 166 D CA 0.953 54.919 54.000 -0.058 0.000 0.841 166 D CB 0.044 40.819 40.800 -0.042 0.000 0.953 166 D HN 0.378 nan 8.370 nan 0.000 0.478 167 K N 1.902 122.233 120.400 -0.115 0.000 2.211 167 K HA 0.230 4.550 4.320 -0.000 0.000 0.275 167 K C -2.424 174.057 176.600 -0.198 0.000 1.024 167 K CA -1.645 54.566 56.287 -0.126 0.000 0.887 167 K CB 1.453 33.882 32.500 -0.118 0.000 1.084 167 K HN -0.123 nan 8.250 nan 0.000 0.463 168 P HA -0.010 nan 4.420 nan 0.000 0.269 168 P C 0.128 177.358 177.300 -0.118 0.000 1.209 168 P CA -0.039 63.002 63.100 -0.099 0.000 0.776 168 P CB 0.420 32.122 31.700 0.003 0.000 0.876 169 F N 0.937 120.899 119.950 0.020 0.000 2.333 169 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 169 F C 2.183 177.999 175.800 0.028 0.000 1.083 169 F CA 0.919 58.929 58.000 0.018 0.000 1.395 169 F CB -0.382 38.625 39.000 0.012 0.000 1.056 169 F HN 0.062 nan 8.300 nan 0.000 0.529 170 V N -1.477 118.551 119.914 0.189 0.000 0.438 170 V HA -0.421 3.699 4.120 -0.000 0.000 0.089 170 V C 0.216 176.388 176.094 0.129 0.000 2.664 170 V CA 2.267 64.642 62.300 0.125 0.000 3.764 170 V CB -1.865 30.008 31.823 0.083 0.000 1.054 170 V HN 0.557 nan 8.190 nan 0.000 1.093 171 K N -1.223 119.271 120.400 0.156 0.000 2.546 171 K HA 0.882 5.202 4.320 -0.000 0.000 0.264 171 K C 0.591 177.271 176.600 0.132 0.000 0.937 171 K CA -0.194 56.169 56.287 0.127 0.000 0.833 171 K CB 2.228 34.788 32.500 0.100 0.000 1.378 171 K HN 0.403 nan 8.250 nan 0.000 0.432 172 A N 2.282 125.184 122.820 0.137 0.000 1.896 172 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 172 A C 2.104 179.754 177.584 0.109 0.000 1.206 172 A CA 2.596 54.751 52.037 0.197 0.000 0.647 172 A CB -1.755 17.393 19.000 0.247 0.000 0.828 172 A HN 1.030 nan 8.150 nan 0.000 0.455 173 G N -0.372 108.473 108.800 0.075 0.000 2.550 173 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.222 173 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.222 173 G C 1.398 176.329 174.900 0.051 0.000 1.113 173 G CA 1.510 46.615 45.100 0.008 0.000 0.748 173 G HN 0.580 nan 8.290 nan 0.000 0.585 174 N N 0.256 119.023 118.700 0.112 0.000 2.135 174 N HA -0.016 4.724 4.740 -0.000 0.000 0.186 174 N C 2.165 177.658 175.510 -0.029 0.000 1.027 174 N CA 0.679 53.843 53.050 0.190 0.000 0.849 174 N CB -0.289 38.385 38.487 0.312 0.000 1.002 174 N HN 0.085 nan 8.380 nan 0.000 0.425 175 K N 0.728 120.896 120.400 -0.387 0.000 2.032 175 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 175 K C 1.907 177.884 176.600 -1.038 0.000 1.048 175 K CA 1.164 56.856 56.287 -0.992 0.000 0.927 175 K CB -0.765 31.071 32.500 -1.106 0.000 0.712 175 K HN 0.365 nan 8.250 nan 0.000 0.441 176 H N 0.506 118.925 119.070 -1.085 0.000 2.255 176 H HA -0.205 4.351 4.556 -0.000 0.000 0.290 176 H C 2.077 177.111 175.328 -0.490 0.000 1.087 176 H CA 2.542 58.083 56.048 -0.846 0.000 1.213 176 H CB -0.174 29.306 29.762 -0.470 0.000 1.349 176 H HN 0.343 nan 8.280 nan 0.000 0.487 177 H N 0.081 119.042 119.070 -0.181 0.000 2.353 177 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 177 H C 2.409 177.637 175.328 -0.166 0.000 1.090 177 H CA 1.528 57.510 56.048 -0.109 0.000 1.327 177 H CB -0.232 29.548 29.762 0.029 0.000 1.383 177 H HN 0.442 nan 8.280 nan 0.000 0.508 178 K N 0.288 120.644 120.400 -0.072 0.000 2.025 178 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 178 K C 1.984 178.490 176.600 -0.157 0.000 1.049 178 K CA 0.992 57.242 56.287 -0.061 0.000 0.933 178 K CB 0.008 32.494 32.500 -0.024 0.000 0.714 178 K HN 0.004 nan 8.250 nan 0.000 0.438 179 M N 1.281 120.664 119.600 -0.362 0.000 2.539 179 M HA -0.083 4.397 4.480 -0.000 0.000 0.261 179 M C 1.552 177.734 176.300 -0.197 0.000 1.069 179 M CA 1.295 56.399 55.300 -0.326 0.000 1.081 179 M CB 0.011 32.266 32.600 -0.575 0.000 1.412 179 M HN -0.006 nan 8.290 nan 0.000 0.482 180 K N -1.006 119.268 120.400 -0.211 0.000 2.444 180 K HA 0.219 4.539 4.320 -0.000 0.000 0.193 180 K C 0.688 177.277 176.600 -0.019 0.000 1.024 180 K CA 0.574 56.784 56.287 -0.129 0.000 1.077 180 K CB 0.216 32.617 32.500 -0.165 0.000 0.833 180 K HN 0.249 nan 8.250 nan 0.000 0.517 181 A N 0.941 123.770 122.820 0.015 0.000 2.574 181 A HA 0.284 4.604 4.320 -0.000 0.000 0.283 181 A C -0.465 177.215 177.584 0.160 0.000 1.270 181 A CA -0.471 51.632 52.037 0.110 0.000 0.945 181 A CB 0.272 19.343 19.000 0.118 0.000 1.127 181 A HN -0.004 nan 8.150 nan 0.000 0.522 182 R N -0.970 119.587 120.500 0.094 0.000 2.651 182 R HA 0.360 4.700 4.340 -0.000 0.000 0.278 182 R C 0.081 176.435 176.300 0.090 0.000 1.010 182 R CA -0.342 55.827 56.100 0.115 0.000 0.896 182 R CB 1.357 31.693 30.300 0.060 0.000 1.211 182 R HN 0.214 nan 8.270 nan 0.000 0.456 183 G N 1.746 110.615 108.800 0.115 0.000 2.909 183 G HA2 0.189 4.149 3.960 -0.000 0.000 0.269 183 G HA3 0.189 4.149 3.960 -0.000 0.000 0.269 183 G C -0.498 174.471 174.900 0.116 0.000 0.726 183 G CA 0.574 45.735 45.100 0.100 0.000 2.082 183 G HN 0.364 nan 8.290 nan 0.000 0.588 184 T N -0.254 114.360 114.554 0.101 0.000 2.894 184 T HA 0.430 4.779 4.350 -0.000 0.000 0.309 184 T C -0.673 174.095 174.700 0.112 0.000 1.208 184 T CA -0.876 61.304 62.100 0.134 0.000 1.016 184 T CB 2.301 71.244 68.868 0.125 0.000 1.192 184 T HN 0.323 nan 8.240 nan 0.000 0.491 185 K N 1.155 121.644 120.400 0.147 0.000 2.234 185 K HA 0.560 4.880 4.320 -0.000 0.000 0.277 185 K C -1.798 174.902 176.600 0.167 0.000 1.038 185 K CA -0.567 55.764 56.287 0.074 0.000 0.888 185 K CB 0.698 33.251 32.500 0.088 0.000 1.091 185 K HN 0.671 nan 8.250 nan 0.000 0.467 186 W N 7.149 128.414 121.300 -0.058 0.000 3.129 186 W HA 0.451 5.111 4.660 -0.000 0.000 0.333 186 W C -2.300 174.192 176.519 -0.045 0.000 1.141 186 W CA -1.523 55.791 57.345 -0.053 0.000 1.224 186 W CB 1.185 30.595 29.460 -0.083 0.000 1.393 186 W HN 0.631 nan 8.180 nan 0.000 0.499 187 P HA 0.333 nan 4.420 nan 0.000 0.286 187 P C -1.209 175.764 177.300 -0.544 0.000 1.293 187 P CA -0.169 62.135 63.100 -1.328 0.000 0.770 187 P CB 0.874 31.832 31.700 -1.237 0.000 1.206 188 N N -0.795 117.641 118.700 -0.440 0.000 2.314 188 N HA 0.312 5.052 4.740 -0.000 0.000 0.294 188 N C -0.901 174.507 175.510 -0.172 0.000 1.029 188 N CA -0.500 52.428 53.050 -0.203 0.000 0.845 188 N CB 2.124 40.544 38.487 -0.111 0.000 1.321 188 N HN 0.076 nan 8.380 nan 0.000 0.481 189 V N 2.337 122.173 119.914 -0.129 0.000 2.407 189 V HA 0.316 4.436 4.120 -0.000 0.000 0.278 189 V C 0.830 176.858 176.094 -0.110 0.000 1.037 189 V CA -0.772 61.460 62.300 -0.113 0.000 0.900 189 V CB 0.698 32.464 31.823 -0.096 0.000 0.983 189 V HN 0.483 nan 8.190 nan 0.000 0.459 190 R N 2.984 123.430 120.500 -0.090 0.000 2.585 190 R HA 0.145 4.485 4.340 -0.000 0.000 0.275 190 R C 1.623 177.844 176.300 -0.132 0.000 1.018 190 R CA 0.729 56.780 56.100 -0.080 0.000 1.072 190 R CB 0.285 30.564 30.300 -0.034 0.000 0.953 190 R HN 0.959 nan 8.270 nan 0.000 0.419 191 G N 1.591 110.250 108.800 -0.235 0.000 2.450 191 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 191 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 191 G C 0.996 175.870 174.900 -0.043 0.000 1.130 191 G CA 0.391 45.204 45.100 -0.479 0.000 0.760 191 G HN 0.429 nan 8.290 nan 0.000 0.557 192 V N 0.845 120.800 119.914 0.069 0.000 3.510 192 V HA 0.205 4.325 4.120 -0.000 0.000 0.270 192 V C 2.438 178.547 176.094 0.026 0.000 1.201 192 V CA 1.224 63.570 62.300 0.075 0.000 1.166 192 V CB 0.005 31.846 31.823 0.030 0.000 0.825 192 V HN 0.451 nan 8.190 nan 0.000 0.484 193 A N -0.959 121.860 122.820 -0.002 0.000 2.387 193 A HA 0.485 4.805 4.320 -0.000 0.000 0.234 193 A C 0.888 178.466 177.584 -0.009 0.000 1.253 193 A CA -0.027 52.004 52.037 -0.010 0.000 0.894 193 A CB -0.004 18.980 19.000 -0.026 0.000 0.963 193 A HN 0.447 nan 8.150 nan 0.000 0.508 194 M N -0.445 119.156 119.600 0.001 0.000 2.823 194 M HA 0.360 4.840 4.480 -0.000 0.000 0.282 194 M C -0.257 176.063 176.300 0.034 0.000 1.177 194 M CA -0.815 54.492 55.300 0.013 0.000 0.871 194 M CB 0.425 33.034 32.600 0.016 0.000 1.595 194 M HN 0.084 nan 8.290 nan 0.000 0.524 195 N N -0.186 118.535 118.700 0.036 0.000 2.447 195 N HA 0.359 5.099 4.740 -0.000 0.000 0.271 195 N C 0.599 176.137 175.510 0.047 0.000 1.226 195 N CA -0.061 53.010 53.050 0.034 0.000 0.980 195 N CB 1.052 39.552 38.487 0.023 0.000 1.206 195 N HN 0.734 nan 8.380 nan 0.000 0.558 196 A N 0.431 123.272 122.820 0.033 0.000 1.865 196 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 196 A C 2.050 179.650 177.584 0.027 0.000 1.191 196 A CA 1.678 53.733 52.037 0.031 0.000 0.623 196 A CB -1.002 18.008 19.000 0.017 0.000 0.826 196 A HN 0.451 nan 8.150 nan 0.000 0.444 197 V N 0.268 120.194 119.914 0.020 0.000 2.688 197 V HA -0.207 3.913 4.120 -0.000 0.000 0.256 197 V C 1.237 177.343 176.094 0.020 0.000 1.084 197 V CA 2.697 65.005 62.300 0.014 0.000 1.103 197 V CB -0.597 31.233 31.823 0.011 0.000 0.688 197 V HN 0.556 nan 8.190 nan 0.000 0.480 198 D N -1.796 118.629 120.400 0.041 0.000 2.389 198 D HA 0.194 4.834 4.640 -0.000 0.000 0.206 198 D C 0.234 176.607 176.300 0.122 0.000 1.055 198 D CA 0.384 54.420 54.000 0.061 0.000 0.856 198 D CB 0.399 41.233 40.800 0.056 0.000 0.957 198 D HN 0.733 nan 8.370 nan 0.000 0.509 199 H N -1.270 117.787 119.070 -0.021 0.000 3.153 199 H HA 0.091 4.647 4.556 -0.000 0.000 0.323 199 H C -2.148 173.161 175.328 -0.033 0.000 1.096 199 H CA -0.776 55.244 56.048 -0.046 0.000 1.385 199 H CB 1.721 31.459 29.762 -0.039 0.000 2.027 199 H HN -0.315 nan 8.280 nan 0.000 0.499 200 P HA -0.239 nan 4.420 nan 0.000 0.219 200 P C 0.963 178.330 177.300 0.112 0.000 1.149 200 P CA 1.625 64.567 63.100 -0.263 0.000 0.835 200 P CB 0.027 31.442 31.700 -0.475 0.000 0.778 201 F N -0.617 119.384 119.950 0.085 0.000 2.776 201 F HA 0.197 4.724 4.527 -0.000 0.000 0.300 201 F C 1.985 177.829 175.800 0.074 0.000 1.116 201 F CA -0.574 57.510 58.000 0.141 0.000 1.375 201 F CB 0.089 39.244 39.000 0.259 0.000 1.109 201 F HN -0.063 nan 8.300 nan 0.000 0.585 202 G N 0.346 109.310 108.800 0.274 0.000 2.653 202 G HA2 0.425 4.385 3.960 -0.000 0.000 0.265 202 G HA3 0.425 4.385 3.960 -0.000 0.000 0.265 202 G C 0.262 175.193 174.900 0.051 0.000 1.237 202 G CA 0.384 45.562 45.100 0.131 0.000 0.946 202 G HN 0.460 nan 8.290 nan 0.000 0.522 203 G N -2.032 106.784 108.800 0.027 0.000 2.796 203 G HA2 0.550 4.510 3.960 -0.000 0.000 0.571 203 G HA3 0.550 4.510 3.960 -0.000 0.000 0.571 203 G C 0.483 175.374 174.900 -0.014 0.000 1.370 203 G CA 0.388 45.493 45.100 0.008 0.000 0.856 203 G HN 2.928 nan 8.290 nan 0.000 0.538 204 G N -2.158 106.643 108.800 0.002 0.000 2.712 204 G HA2 0.461 4.421 3.960 -0.000 0.000 0.686 204 G HA3 0.461 4.421 3.960 -0.000 0.000 0.686 204 G C 1.324 176.262 174.900 0.064 0.000 1.181 204 G CA 0.720 45.841 45.100 0.035 0.000 0.762 204 G HN 2.386 nan 8.290 nan 0.000 0.641 205 G N 0.778 109.629 108.800 0.086 0.000 2.422 205 G HA2 0.270 4.230 3.960 -0.000 0.000 0.218 205 G HA3 0.270 4.230 3.960 -0.000 0.000 0.218 205 G C 0.924 175.862 174.900 0.064 0.000 1.140 205 G CA 1.678 46.814 45.100 0.060 0.000 0.775 205 G HN 1.188 nan 8.290 nan 0.000 0.545 206 R N -0.861 119.705 120.500 0.110 0.000 2.960 206 R HA 0.550 4.890 4.340 -0.000 0.000 0.249 206 R C -1.040 175.363 176.300 0.172 0.000 1.192 206 R CA -0.857 55.306 56.100 0.105 0.000 1.035 206 R CB 0.888 31.225 30.300 0.060 0.000 1.234 206 R HN -0.009 nan 8.270 nan 0.000 0.493 207 Q N 1.158 121.031 119.800 0.123 0.000 2.406 207 Q HA 0.222 4.562 4.340 -0.000 0.000 0.242 207 Q C -1.290 174.799 176.000 0.148 0.000 1.036 207 Q CA -0.258 55.604 55.803 0.099 0.000 0.904 207 Q CB 0.674 29.438 28.738 0.044 0.000 1.244 207 Q HN 0.707 nan 8.270 nan 0.000 0.478 208 H N 0.021 119.057 119.070 -0.057 0.000 3.079 208 H HA 0.497 5.053 4.556 -0.000 0.000 0.356 208 H C -2.992 172.234 175.328 -0.169 0.000 1.221 208 H CA -2.275 53.708 56.048 -0.108 0.000 1.185 208 H CB 1.042 30.753 29.762 -0.085 0.000 1.882 208 H HN 0.225 nan 8.280 nan 0.000 0.543 209 P HA 0.070 nan 4.420 nan 0.000 0.272 209 P C 0.734 177.776 177.300 -0.431 0.000 1.223 209 P CA 0.252 62.928 63.100 -0.707 0.000 0.784 209 P CB 1.428 32.273 31.700 -1.424 0.000 0.923 210 G N 2.601 111.246 108.800 -0.258 0.000 2.424 210 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.214 210 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.214 210 G C 0.573 175.450 174.900 -0.038 0.000 1.202 210 G CA 0.524 45.541 45.100 -0.139 0.000 0.793 210 G HN 0.459 nan 8.290 nan 0.000 0.534 211 K N 0.460 120.869 120.400 0.015 0.000 2.526 211 K HA 0.379 4.699 4.320 -0.000 0.000 0.256 211 K C -2.428 174.188 176.600 0.027 0.000 1.035 211 K CA -1.708 54.606 56.287 0.045 0.000 1.011 211 K CB 0.582 33.134 32.500 0.087 0.000 1.343 211 K HN 0.024 nan 8.250 nan 0.000 0.510 212 P HA 0.097 nan 4.420 nan 0.000 0.275 212 P C -0.655 176.714 177.300 0.115 0.000 1.228 212 P CA -0.129 62.998 63.100 0.045 0.000 0.786 212 P CB 0.878 32.603 31.700 0.042 0.000 0.927 213 K N 0.338 120.806 120.400 0.114 0.000 2.288 213 K HA 0.043 4.363 4.320 -0.000 0.000 0.201 213 K C 0.700 177.412 176.600 0.187 0.000 1.048 213 K CA 0.632 57.074 56.287 0.258 0.000 0.956 213 K CB -0.090 32.531 32.500 0.202 0.000 0.746 213 K HN 0.359 nan 8.250 nan 0.000 0.461 214 S N 1.483 117.248 115.700 0.108 0.000 2.481 214 S HA 0.173 4.643 4.470 -0.000 0.000 0.276 214 S C -0.252 174.385 174.600 0.063 0.000 1.247 214 S CA -0.427 57.817 58.200 0.074 0.000 1.053 214 S CB 0.352 63.582 63.200 0.050 0.000 0.925 214 S HN 0.106 nan 8.310 nan 0.000 0.491 215 I N 2.579 123.177 120.570 0.046 0.000 2.693 215 I HA 0.479 4.649 4.170 -0.000 0.000 0.303 215 I C 0.286 176.411 176.117 0.012 0.000 1.025 215 I CA -0.356 60.959 61.300 0.025 0.000 1.086 215 I CB 2.021 40.022 38.000 0.003 0.000 1.268 215 I HN 0.554 nan 8.210 nan 0.000 0.440 216 S N 4.412 120.115 115.700 0.005 0.000 2.584 216 S HA 0.212 4.682 4.470 -0.000 0.000 0.270 216 S C 1.309 175.906 174.600 -0.004 0.000 1.346 216 S CA -0.123 58.078 58.200 0.002 0.000 1.018 216 S CB 0.619 63.819 63.200 -0.001 0.000 0.899 216 S HN 0.662 nan 8.310 nan 0.000 0.542 217 R N 1.840 122.339 120.500 -0.002 0.000 2.148 217 R HA 0.002 4.342 4.340 -0.000 0.000 0.227 217 R C 1.131 177.425 176.300 -0.009 0.000 1.103 217 R CA 1.105 57.202 56.100 -0.004 0.000 0.983 217 R CB -0.816 29.483 30.300 -0.002 0.000 0.874 217 R HN 0.666 nan 8.270 nan 0.000 0.451 218 N N 0.575 119.270 118.700 -0.009 0.000 2.446 218 N HA -0.008 4.732 4.740 -0.000 0.000 0.179 218 N C 0.339 175.839 175.510 -0.017 0.000 1.054 218 N CA 0.346 53.389 53.050 -0.011 0.000 0.905 218 N CB -0.052 38.430 38.487 -0.009 0.000 0.973 218 N HN 0.048 nan 8.380 nan 0.000 0.448 219 A N 3.346 126.154 122.820 -0.020 0.000 2.567 219 A HA 0.127 4.447 4.320 -0.000 0.000 0.240 219 A C -1.831 175.732 177.584 -0.035 0.000 1.053 219 A CA -0.554 51.466 52.037 -0.029 0.000 0.755 219 A CB -0.214 18.765 19.000 -0.035 0.000 0.978 219 A HN 0.086 nan 8.150 nan 0.000 0.507 220 P HA 0.301 nan 4.420 nan 0.000 0.276 220 P C -2.788 174.480 177.300 -0.052 0.000 1.261 220 P CA -1.667 61.409 63.100 -0.040 0.000 0.800 220 P CB 0.007 31.685 31.700 -0.037 0.000 1.066 221 P HA 0.050 nan 4.420 nan 0.000 0.268 221 P C 0.843 178.102 177.300 -0.069 0.000 1.205 221 P CA 0.933 63.997 63.100 -0.059 0.000 0.771 221 P CB 0.156 31.824 31.700 -0.052 0.000 0.858 222 G N 3.008 111.756 108.800 -0.086 0.000 2.313 222 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.215 222 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.215 222 G C 1.114 175.928 174.900 -0.143 0.000 1.023 222 G CA 0.281 45.322 45.100 -0.098 0.000 0.626 222 G HN 0.640 nan 8.290 nan 0.000 0.503 223 R N 0.971 121.391 120.500 -0.134 0.000 2.369 223 R HA 0.262 4.602 4.340 -0.000 0.000 0.210 223 R C 0.942 177.140 176.300 -0.169 0.000 0.881 223 R CA 0.467 56.469 56.100 -0.163 0.000 1.031 223 R CB 0.097 30.331 30.300 -0.110 0.000 1.184 223 R HN 0.182 nan 8.270 nan 0.000 0.581 224 K N 2.516 122.841 120.400 -0.125 0.000 2.171 224 K HA 0.119 4.439 4.320 -0.000 0.000 0.274 224 K C -0.567 175.962 176.600 -0.119 0.000 1.110 224 K CA -0.204 56.022 56.287 -0.102 0.000 0.952 224 K CB 0.372 32.834 32.500 -0.064 0.000 1.309 224 K HN 0.116 nan 8.250 nan 0.000 0.414 225 V N -0.039 119.772 119.914 -0.171 0.000 3.105 225 V HA 0.853 4.973 4.120 -0.000 0.000 0.311 225 V C 0.487 176.497 176.094 -0.141 0.000 1.287 225 V CA -0.079 62.116 62.300 -0.175 0.000 1.066 225 V CB 0.787 32.424 31.823 -0.310 0.000 1.105 225 V HN 0.837 nan 8.190 nan 0.000 0.462 226 G N 0.504 109.263 108.800 -0.069 0.000 2.509 226 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.259 226 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.259 226 G C -0.670 174.293 174.900 0.106 0.000 1.169 226 G CA 0.410 45.588 45.100 0.130 0.000 0.953 226 G HN 1.152 nan 8.290 nan 0.000 0.563 227 D N 1.619 122.089 120.400 0.117 0.000 2.441 227 D HA 0.427 5.067 4.640 -0.000 0.000 0.221 227 D C 0.750 177.080 176.300 0.050 0.000 1.156 227 D CA -0.038 54.009 54.000 0.077 0.000 0.896 227 D CB 0.429 41.276 40.800 0.078 0.000 1.028 227 D HN 0.476 nan 8.370 nan 0.000 0.509 228 I N 1.543 122.133 120.570 0.033 0.000 2.587 228 I HA -0.025 4.145 4.170 -0.000 0.000 0.284 228 I C 1.307 177.436 176.117 0.019 0.000 1.134 228 I CA -0.165 61.146 61.300 0.019 0.000 1.410 228 I CB 0.512 38.518 38.000 0.011 0.000 1.392 228 I HN 0.428 nan 8.210 nan 0.000 0.545 229 A N 4.682 127.511 122.820 0.015 0.000 2.642 229 A HA -0.218 4.102 4.320 -0.000 0.000 0.307 229 A C 0.933 178.527 177.584 0.017 0.000 1.512 229 A CA 0.905 52.951 52.037 0.014 0.000 0.861 229 A CB -2.036 16.969 19.000 0.009 0.000 0.991 229 A HN 0.946 nan 8.150 nan 0.000 0.449 230 S N -0.955 114.759 115.700 0.023 0.000 2.544 230 S HA 0.252 4.722 4.470 -0.000 0.000 0.290 230 S C 0.778 175.390 174.600 0.020 0.000 1.276 230 S CA 0.378 58.593 58.200 0.024 0.000 1.075 230 S CB 0.813 64.032 63.200 0.031 0.000 0.849 230 S HN 0.513 nan 8.310 nan 0.000 0.494 231 K N 2.392 122.802 120.400 0.017 0.000 2.486 231 K HA 0.058 4.378 4.320 -0.000 0.000 0.194 231 K C 0.647 177.256 176.600 0.014 0.000 1.033 231 K CA 0.451 56.746 56.287 0.014 0.000 1.004 231 K CB -0.189 32.318 32.500 0.011 0.000 0.798 231 K HN 0.901 nan 8.250 nan 0.000 0.495 232 R N -1.725 118.785 120.500 0.017 0.000 3.139 232 R HA 0.114 4.454 4.340 -0.000 0.000 0.287 232 R C -1.188 175.124 176.300 0.021 0.000 0.978 232 R CA -0.781 55.329 56.100 0.017 0.000 0.837 232 R CB 0.224 30.533 30.300 0.014 0.000 1.330 232 R HN 0.006 nan 8.270 nan 0.000 0.527 233 T N -2.257 112.309 114.554 0.021 0.000 2.696 233 T HA 0.844 5.194 4.350 -0.000 0.000 0.291 233 T C 0.671 175.383 174.700 0.020 0.000 1.095 233 T CA -0.223 61.892 62.100 0.024 0.000 1.026 233 T CB 1.166 70.051 68.868 0.029 0.000 1.390 233 T HN 1.893 nan 8.240 nan 0.000 0.513 234 G N 0.705 109.518 108.800 0.021 0.000 2.642 234 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.231 234 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.231 234 G C 0.104 175.014 174.900 0.017 0.000 1.338 234 G CA 0.271 45.381 45.100 0.017 0.000 0.883 234 G HN 0.983 nan 8.290 nan 0.000 0.570 235 R N -0.280 120.228 120.500 0.014 0.000 2.576 235 R HA 0.336 4.676 4.340 -0.000 0.000 0.237 235 R C 1.455 177.762 176.300 0.011 0.000 0.917 235 R CA 0.230 56.338 56.100 0.013 0.000 1.002 235 R CB 0.541 30.849 30.300 0.014 0.000 1.428 235 R HN 1.025 nan 8.270 nan 0.000 0.603 236 G N 1.232 110.038 108.800 0.010 0.000 2.432 236 G HA2 0.389 4.349 3.960 -0.000 0.000 0.239 236 G HA3 0.389 4.349 3.960 -0.000 0.000 0.239 236 G C 0.475 175.380 174.900 0.008 0.000 1.291 236 G CA 0.741 45.846 45.100 0.008 0.000 0.863 236 G HN 0.393 nan 8.290 nan 0.000 0.560 237 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