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 1yjn_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 45.094 45.100 -0.010 0.000 0.502 2 R N -0.005 120.490 120.500 -0.008 0.000 2.892 2 R HA 0.594 4.934 4.340 -0.000 0.000 0.265 2 R C -0.185 176.108 176.300 -0.012 0.000 1.025 2 R CA -1.034 55.063 56.100 -0.006 0.000 0.982 2 R CB 1.444 31.745 30.300 0.003 0.000 1.185 2 R HN 0.405 nan 8.270 nan 0.000 0.484 3 R N 2.048 122.539 120.500 -0.015 0.000 2.623 3 R HA 0.107 4.447 4.340 -0.000 0.000 0.271 3 R C 0.669 176.962 176.300 -0.011 0.000 1.043 3 R CA 0.021 56.107 56.100 -0.024 0.000 1.083 3 R CB -0.274 30.006 30.300 -0.033 0.000 0.974 3 R HN 0.603 nan 8.270 nan 0.000 0.436 4 I N -1.265 119.297 120.570 -0.012 0.000 3.156 4 I HA 0.015 4.185 4.170 -0.000 0.000 0.306 4 I C 1.672 177.797 176.117 0.014 0.000 1.048 4 I CA -0.655 60.661 61.300 0.027 0.000 1.207 4 I CB 0.495 38.525 38.000 0.050 0.000 1.456 4 I HN 0.548 nan 8.210 nan 0.000 0.616 5 Q N 1.884 121.708 119.800 0.041 0.000 2.096 5 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 5 Q C 1.986 177.967 176.000 -0.031 0.000 0.982 5 Q CA 2.289 58.115 55.803 0.038 0.000 0.850 5 Q CB -0.500 28.285 28.738 0.078 0.000 0.901 5 Q HN 1.049 nan 8.270 nan 0.000 0.422 6 G N -0.008 108.780 108.800 -0.020 0.000 2.516 6 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.221 6 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.221 6 G C 1.106 175.935 174.900 -0.118 0.000 1.107 6 G CA 0.774 45.839 45.100 -0.057 0.000 0.747 6 G HN 0.431 nan 8.290 nan 0.000 0.567 7 Q N -0.826 118.906 119.800 -0.114 0.000 2.204 7 Q HA 0.075 4.415 4.340 -0.000 0.000 0.198 7 Q C 2.831 178.713 176.000 -0.197 0.000 0.946 7 Q CA 0.261 55.988 55.803 -0.126 0.000 0.859 7 Q CB 0.050 28.738 28.738 -0.083 0.000 0.946 7 Q HN 0.181 nan 8.270 nan 0.000 0.474 8 R N 0.831 121.186 120.500 -0.242 0.000 2.081 8 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 8 R C 2.021 177.872 176.300 -0.748 0.000 1.131 8 R CA 1.242 57.129 56.100 -0.355 0.000 0.960 8 R CB -0.325 29.840 30.300 -0.225 0.000 0.856 8 R HN 0.158 nan 8.270 nan 0.000 0.436 9 R N -0.770 119.137 120.500 -0.987 0.000 2.154 9 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 9 R C 2.270 178.283 176.300 -0.477 0.000 1.121 9 R CA 1.903 57.393 56.100 -1.016 0.000 0.915 9 R CB -1.184 28.855 30.300 -0.435 0.000 0.856 9 R HN 0.462 nan 8.270 nan 0.000 0.431 10 G N 1.037 109.673 108.800 -0.274 0.000 2.606 10 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.221 10 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.221 10 G C 1.295 176.119 174.900 -0.126 0.000 1.152 10 G CA 1.294 46.303 45.100 -0.151 0.000 0.765 10 G HN 0.375 nan 8.290 nan 0.000 0.595 11 R N 0.223 120.632 120.500 -0.152 0.000 2.226 11 R HA -0.046 4.294 4.340 -0.000 0.000 0.246 11 R C 1.916 178.188 176.300 -0.046 0.000 1.161 11 R CA 0.632 56.678 56.100 -0.089 0.000 0.997 11 R CB -0.549 29.700 30.300 -0.086 0.000 0.870 11 R HN 0.570 nan 8.270 nan 0.000 0.465 12 G N 1.618 110.389 108.800 -0.048 0.000 2.272 12 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.280 12 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.280 12 G C 0.266 175.215 174.900 0.082 0.000 1.067 12 G CA 0.496 45.613 45.100 0.029 0.000 0.902 12 G HN 0.478 nan 8.290 nan 0.000 0.500 13 T N -2.659 111.986 114.554 0.153 0.000 2.754 13 T HA 0.627 4.977 4.350 -0.000 0.000 0.286 13 T C 1.658 176.454 174.700 0.159 0.000 0.997 13 T CA 0.660 62.855 62.100 0.158 0.000 0.982 13 T CB 1.588 70.574 68.868 0.197 0.000 1.027 13 T HN 0.767 nan 8.240 nan 0.000 0.529 14 S N 0.714 116.459 115.700 0.075 0.000 2.389 14 S HA -0.224 4.246 4.470 -0.000 0.000 0.229 14 S C 2.146 176.741 174.600 -0.008 0.000 1.048 14 S CA 2.453 60.665 58.200 0.020 0.000 1.117 14 S CB -1.573 61.620 63.200 -0.011 0.000 1.020 14 S HN 0.874 nan 8.310 nan 0.000 0.430 15 T N 0.915 115.425 114.554 -0.074 0.000 2.718 15 T HA -0.197 4.153 4.350 -0.000 0.000 0.266 15 T C 1.233 175.681 174.700 -0.420 0.000 1.033 15 T CA 2.114 64.037 62.100 -0.295 0.000 1.151 15 T CB -0.588 67.976 68.868 -0.506 0.000 0.853 15 T HN 0.544 nan 8.240 nan 0.000 0.466 16 F N 0.248 120.200 119.950 0.002 0.000 2.746 16 F HA 0.315 4.842 4.527 -0.000 0.000 0.297 16 F C 1.510 177.314 175.800 0.007 0.000 1.113 16 F CA -0.398 57.606 58.000 0.008 0.000 1.367 16 F CB -0.012 38.991 39.000 0.006 0.000 1.111 16 F HN -0.168 nan 8.300 nan 0.000 0.590 17 R N 0.640 121.219 120.500 0.131 0.000 2.637 17 R HA 0.591 4.931 4.340 -0.000 0.000 0.269 17 R C -0.028 176.291 176.300 0.032 0.000 1.089 17 R CA -0.330 55.814 56.100 0.074 0.000 1.177 17 R CB 0.537 30.860 30.300 0.039 0.000 1.091 17 R HN 0.065 nan 8.270 nan 0.000 0.540 18 A N 2.482 125.309 122.820 0.012 0.000 2.301 18 A HA 0.321 4.641 4.320 -0.000 0.000 0.312 18 A C -1.955 175.526 177.584 -0.172 0.000 1.182 18 A CA -1.645 50.370 52.037 -0.036 0.000 0.826 18 A CB 0.415 19.439 19.000 0.040 0.000 1.134 18 A HN 0.539 nan 8.150 nan 0.000 0.501 19 P HA 0.005 nan 4.420 nan 0.000 0.251 19 P C 0.648 177.634 177.300 -0.524 0.000 1.624 19 P CA 0.273 63.261 63.100 -0.187 0.000 0.907 19 P CB -0.339 31.281 31.700 -0.133 0.000 1.867 20 S N 1.158 116.557 115.700 -0.502 0.000 2.400 20 S HA -0.214 4.256 4.470 -0.000 0.000 0.234 20 S C 1.723 176.199 174.600 -0.208 0.000 1.049 20 S CA 1.736 59.643 58.200 -0.487 0.000 1.039 20 S CB -1.169 61.950 63.200 -0.135 0.000 0.856 20 S HN 0.646 nan 8.310 nan 0.000 0.465 21 H N 0.748 119.703 119.070 -0.192 0.000 2.568 21 H HA 0.141 4.697 4.556 -0.000 0.000 0.281 21 H C 1.219 176.514 175.328 -0.055 0.000 1.028 21 H CA 0.703 56.699 56.048 -0.087 0.000 1.199 21 H CB -0.333 29.390 29.762 -0.065 0.000 1.352 21 H HN 0.388 nan 8.280 nan 0.000 0.605 22 R N -0.451 119.760 120.500 -0.482 0.000 2.509 22 R HA 0.186 4.526 4.340 -0.000 0.000 0.297 22 R C -0.335 175.993 176.300 0.048 0.000 0.951 22 R CA -0.252 55.665 56.100 -0.304 0.000 1.103 22 R CB 0.748 30.813 30.300 -0.392 0.000 1.283 22 R HN 0.272 nan 8.270 nan 0.000 0.534 23 Y N 1.033 121.282 120.300 -0.086 0.000 2.301 23 Y HA 0.113 4.663 4.550 -0.000 0.000 0.325 23 Y C 1.448 177.324 175.900 -0.039 0.000 1.203 23 Y CA -0.562 57.506 58.100 -0.052 0.000 1.255 23 Y CB 1.444 39.885 38.460 -0.033 0.000 1.232 23 Y HN -0.157 nan 8.280 nan 0.000 0.501 24 K N 2.198 122.656 120.400 0.096 0.000 2.017 24 K HA 0.192 4.512 4.320 -0.000 0.000 0.207 24 K C -0.054 176.562 176.600 0.027 0.000 1.035 24 K CA 0.799 57.108 56.287 0.036 0.000 0.947 24 K CB 0.105 32.600 32.500 -0.008 0.000 0.749 24 K HN 0.617 nan 8.250 nan 0.000 0.443 25 A N 1.013 123.830 122.820 -0.005 0.000 2.515 25 A HA 0.206 4.526 4.320 -0.000 0.000 0.298 25 A C -1.643 175.927 177.584 -0.022 0.000 1.059 25 A CA -0.688 51.347 52.037 -0.003 0.000 0.698 25 A CB 1.507 20.503 19.000 -0.006 0.000 1.289 25 A HN 0.180 nan 8.150 nan 0.000 0.404 26 D N 2.627 123.021 120.400 -0.010 0.000 2.551 26 D HA 0.203 4.843 4.640 -0.000 0.000 0.223 26 D C -0.106 176.167 176.300 -0.044 0.000 1.144 26 D CA 0.024 54.011 54.000 -0.023 0.000 1.025 26 D CB -0.468 40.327 40.800 -0.008 0.000 1.085 26 D HN 0.465 nan 8.370 nan 0.000 0.506 27 L N 2.923 124.108 121.223 -0.063 0.000 2.700 27 L HA -0.012 4.328 4.340 -0.000 0.000 0.276 27 L C 0.822 177.626 176.870 -0.109 0.000 1.200 27 L CA 0.923 55.718 54.840 -0.074 0.000 0.951 27 L CB 0.031 42.038 42.059 -0.087 0.000 1.226 27 L HN 0.259 nan 8.230 nan 0.000 0.489 28 E N 1.635 121.775 120.200 -0.099 0.000 2.390 28 E HA 0.367 4.717 4.350 -0.000 0.000 0.277 28 E C -1.101 175.452 176.600 -0.079 0.000 0.939 28 E CA -1.064 55.250 56.400 -0.143 0.000 0.769 28 E CB 1.752 31.401 29.700 -0.086 0.000 1.251 28 E HN 0.418 nan 8.360 nan 0.000 0.450 29 H N 1.192 120.249 119.070 -0.022 0.000 2.757 29 H HA 0.194 4.750 4.556 -0.000 0.000 0.370 29 H C 0.309 175.612 175.328 -0.041 0.000 1.172 29 H CA 0.375 56.414 56.048 -0.016 0.000 1.426 29 H CB 0.584 30.338 29.762 -0.014 0.000 1.438 29 H HN 0.205 nan 8.280 nan 0.000 0.612 30 R N 1.267 121.819 120.500 0.087 0.000 2.577 30 R HA 0.233 4.573 4.340 -0.000 0.000 0.269 30 R C 0.066 176.340 176.300 -0.043 0.000 1.084 30 R CA -0.458 55.609 56.100 -0.056 0.000 1.163 30 R CB 0.794 30.965 30.300 -0.214 0.000 1.100 30 R HN 0.507 nan 8.270 nan 0.000 0.547 31 K N 0.591 120.947 120.400 -0.074 0.000 2.164 31 K HA 0.478 4.798 4.320 -0.000 0.000 0.258 31 K C -1.138 175.420 176.600 -0.070 0.000 0.951 31 K CA -0.645 55.610 56.287 -0.053 0.000 0.844 31 K CB 2.068 34.542 32.500 -0.043 0.000 1.099 31 K HN 0.152 nan 8.250 nan 0.000 0.435 32 V N 2.827 122.712 119.914 -0.048 0.000 2.612 32 V HA 0.033 4.153 4.120 -0.000 0.000 0.301 32 V C 0.198 176.276 176.094 -0.027 0.000 1.059 32 V CA -0.806 61.468 62.300 -0.043 0.000 0.886 32 V CB 1.524 33.324 31.823 -0.037 0.000 1.007 32 V HN 0.770 nan 8.190 nan 0.000 0.426 33 E N 1.934 122.120 120.200 -0.024 0.000 2.164 33 E HA -0.185 4.165 4.350 -0.000 0.000 0.206 33 E C 0.878 177.471 176.600 -0.012 0.000 1.032 33 E CA 2.335 58.725 56.400 -0.016 0.000 0.832 33 E CB 0.106 29.798 29.700 -0.013 0.000 0.742 33 E HN 0.857 nan 8.360 nan 0.000 0.460 34 D N -4.834 115.559 120.400 -0.011 0.000 5.403 34 D HA -0.013 4.627 4.640 -0.000 0.000 0.366 34 D C 1.085 177.382 176.300 -0.004 0.000 1.872 34 D CA 0.651 54.647 54.000 -0.007 0.000 1.052 34 D CB -0.639 40.158 40.800 -0.004 0.000 1.525 34 D HN 0.246 nan 8.370 nan 0.000 0.700 35 G N 1.133 109.933 108.800 -0.001 0.000 2.952 35 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.346 35 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.346 35 G C 0.602 175.504 174.900 0.004 0.000 1.191 35 G CA 2.725 47.826 45.100 0.002 0.000 0.961 35 G HN 1.327 nan 8.290 nan 0.000 0.588 36 D N -3.845 116.559 120.400 0.007 0.000 4.428 36 D HA -0.170 4.470 4.640 -0.000 0.000 0.107 36 D C 1.781 178.095 176.300 0.023 0.000 0.396 36 D CA 1.799 55.806 54.000 0.011 0.000 0.578 36 D CB -1.425 39.381 40.800 0.010 0.000 1.639 36 D HN 1.609 nan 8.370 nan 0.000 0.034 37 V N -0.041 119.885 119.914 0.021 0.000 2.592 37 V HA -0.146 3.974 4.120 -0.000 0.000 0.262 37 V C 1.321 177.445 176.094 0.050 0.000 1.108 37 V CA 1.067 63.385 62.300 0.029 0.000 1.121 37 V CB -1.023 30.814 31.823 0.022 0.000 0.689 37 V HN 0.339 nan 8.190 nan 0.000 0.479 38 I N 1.991 122.597 120.570 0.060 0.000 2.618 38 I HA 0.576 4.746 4.170 -0.000 0.000 0.284 38 I C 0.442 176.662 176.117 0.172 0.000 1.146 38 I CA 1.038 62.409 61.300 0.118 0.000 1.425 38 I CB 0.045 38.093 38.000 0.080 0.000 1.383 38 I HN 0.596 nan 8.210 nan 0.000 0.562 39 A N 4.695 127.654 122.820 0.231 0.000 2.608 39 A HA 0.861 5.181 4.320 -0.000 0.000 0.292 39 A C -0.483 177.113 177.584 0.019 0.000 1.066 39 A CA -0.112 52.001 52.037 0.127 0.000 0.676 39 A CB 1.706 20.733 19.000 0.045 0.000 1.277 39 A HN 0.827 nan 8.150 nan 0.000 0.413 40 G N -0.652 107.985 108.800 -0.272 0.000 2.682 40 G HA2 0.667 4.627 3.960 -0.000 0.000 0.290 40 G HA3 0.667 4.627 3.960 -0.000 0.000 0.290 40 G C -1.082 173.618 174.900 -0.334 0.000 1.425 40 G CA -0.272 44.538 45.100 -0.484 0.000 0.807 40 G HN 0.869 nan 8.290 nan 0.000 0.482 41 T N 0.338 114.730 114.554 -0.271 0.000 2.823 41 T HA 0.459 4.809 4.350 -0.000 0.000 0.279 41 T C 0.100 174.701 174.700 -0.165 0.000 0.998 41 T CA -0.317 61.681 62.100 -0.170 0.000 0.994 41 T CB 1.813 70.619 68.868 -0.103 0.000 0.960 41 T HN 0.391 nan 8.240 nan 0.000 0.448 42 V N 4.503 124.344 119.914 -0.121 0.000 2.450 42 V HA 0.020 4.140 4.120 -0.000 0.000 0.281 42 V C 1.292 177.347 176.094 -0.065 0.000 1.019 42 V CA 0.321 62.566 62.300 -0.091 0.000 1.062 42 V CB 0.542 32.327 31.823 -0.063 0.000 0.979 42 V HN 0.846 nan 8.190 nan 0.000 0.477 43 V N 3.642 123.522 119.914 -0.057 0.000 2.500 43 V HA 0.111 4.231 4.120 -0.000 0.000 0.243 43 V C 0.581 176.661 176.094 -0.023 0.000 1.039 43 V CA 1.365 63.643 62.300 -0.036 0.000 1.053 43 V CB 0.093 31.899 31.823 -0.028 0.000 0.695 43 V HN 0.998 nan 8.190 nan 0.000 0.463 44 D N -2.235 118.154 120.400 -0.019 0.000 2.622 44 D HA 0.390 5.030 4.640 -0.000 0.000 0.255 44 D C -1.694 174.601 176.300 -0.008 0.000 1.246 44 D CA -0.457 53.536 54.000 -0.010 0.000 0.795 44 D CB 1.673 42.471 40.800 -0.004 0.000 1.369 44 D HN -0.153 nan 8.370 nan 0.000 0.425 45 I N 2.290 122.859 120.570 -0.002 0.000 2.382 45 I HA 0.346 4.516 4.170 -0.000 0.000 0.286 45 I C 0.006 176.131 176.117 0.013 0.000 1.002 45 I CA -0.419 60.882 61.300 0.002 0.000 1.135 45 I CB 1.017 39.018 38.000 0.002 0.000 1.288 45 I HN 0.396 nan 8.210 nan 0.000 0.448 46 E N 3.549 123.757 120.200 0.014 0.000 2.281 46 E HA 0.366 4.716 4.350 -0.000 0.000 0.262 46 E C -0.987 175.640 176.600 0.045 0.000 0.933 46 E CA -0.910 55.509 56.400 0.031 0.000 0.809 46 E CB 2.093 31.804 29.700 0.018 0.000 1.242 46 E HN 0.471 nan 8.360 nan 0.000 0.418 47 H N 0.636 119.695 119.070 -0.018 0.000 2.580 47 H HA 0.166 4.722 4.556 -0.000 0.000 0.322 47 H C -1.227 174.083 175.328 -0.030 0.000 1.082 47 H CA -0.338 55.696 56.048 -0.023 0.000 1.383 47 H CB 0.883 30.634 29.762 -0.019 0.000 1.450 47 H HN 0.241 nan 8.280 nan 0.000 0.505 48 D N 5.311 125.306 120.400 -0.675 0.000 2.392 48 D HA 0.212 4.852 4.640 -0.000 0.000 0.228 48 D C -1.894 173.992 176.300 -0.690 0.000 1.074 48 D CA -2.653 51.039 54.000 -0.513 0.000 0.838 48 D CB 1.831 42.443 40.800 -0.314 0.000 1.067 48 D HN 0.404 nan 8.370 nan 0.000 0.511 49 P HA -0.044 nan 4.420 nan 0.000 0.220 49 P C 0.670 177.815 177.300 -0.257 0.000 1.148 49 P CA 0.852 63.850 63.100 -0.171 0.000 0.803 49 P CB 0.340 32.070 31.700 0.051 0.000 0.782 50 A N -0.636 121.836 122.820 -0.579 0.000 2.132 50 A HA 0.022 4.342 4.320 -0.000 0.000 0.213 50 A C 1.796 179.164 177.584 -0.361 0.000 1.154 50 A CA 0.759 52.325 52.037 -0.786 0.000 0.753 50 A CB -0.352 17.902 19.000 -1.242 0.000 0.826 50 A HN 0.134 nan 8.150 nan 0.000 0.469 51 R N -2.108 118.225 120.500 -0.278 0.000 2.539 51 R HA 0.255 4.595 4.340 -0.000 0.000 0.342 51 R C 0.415 176.646 176.300 -0.114 0.000 0.941 51 R CA 0.569 56.569 56.100 -0.167 0.000 1.146 51 R CB 0.328 30.533 30.300 -0.158 0.000 1.541 51 R HN 0.205 nan 8.270 nan 0.000 0.525 52 S N 0.066 115.682 115.700 -0.140 0.000 3.358 52 S HA -0.225 4.245 4.470 -0.000 0.000 0.309 52 S C 0.133 174.721 174.600 -0.020 0.000 1.247 52 S CA 1.037 59.228 58.200 -0.015 0.000 0.961 52 S CB -0.987 62.246 63.200 0.056 0.000 1.074 52 S HN 0.640 nan 8.310 nan 0.000 0.625 53 A N 1.170 123.931 122.820 -0.099 0.000 2.330 53 A HA 0.831 5.151 4.320 -0.000 0.000 0.329 53 A C -2.600 174.935 177.584 -0.082 0.000 1.135 53 A CA -1.855 50.147 52.037 -0.058 0.000 0.817 53 A CB 1.075 20.040 19.000 -0.058 0.000 1.269 53 A HN 0.159 nan 8.150 nan 0.000 0.469 54 P HA 0.386 nan 4.420 nan 0.000 0.282 54 P C -0.742 176.532 177.300 -0.043 0.000 1.249 54 P CA -0.130 62.955 63.100 -0.025 0.000 0.806 54 P CB 1.608 33.311 31.700 0.006 0.000 0.984 55 V N 1.796 121.684 119.914 -0.044 0.000 2.864 55 V HA 0.752 4.872 4.120 -0.000 0.000 0.314 55 V C -0.862 175.222 176.094 -0.017 0.000 1.073 55 V CA -0.991 61.286 62.300 -0.038 0.000 0.956 55 V CB 1.829 33.619 31.823 -0.056 0.000 1.023 55 V HN 0.758 nan 8.190 nan 0.000 0.435 56 A N 4.779 127.594 122.820 -0.008 0.000 2.303 56 A HA 0.886 5.206 4.320 -0.000 0.000 0.320 56 A C 0.037 177.621 177.584 -0.001 0.000 1.192 56 A CA -0.092 51.941 52.037 -0.006 0.000 0.821 56 A CB 1.098 20.092 19.000 -0.009 0.000 1.188 56 A HN 1.751 nan 8.150 nan 0.000 0.492 57 A N 2.468 125.285 122.820 -0.004 0.000 2.404 57 A HA 0.567 4.887 4.320 -0.000 0.000 0.273 57 A C -0.202 177.369 177.584 -0.022 0.000 1.144 57 A CA -0.101 51.937 52.037 0.002 0.000 0.806 57 A CB -0.010 18.992 19.000 0.003 0.000 1.080 57 A HN 1.034 nan 8.150 nan 0.000 0.509 58 V N 3.292 123.195 119.914 -0.018 0.000 2.604 58 V HA 0.366 4.486 4.120 -0.000 0.000 0.305 58 V C -0.099 175.925 176.094 -0.117 0.000 1.043 58 V CA -0.621 61.603 62.300 -0.128 0.000 0.888 58 V CB 1.902 33.581 31.823 -0.239 0.000 0.995 58 V HN 0.980 nan 8.190 nan 0.000 0.429 59 E N 3.005 123.087 120.200 -0.196 0.000 2.158 59 E HA 0.538 4.888 4.350 -0.000 0.000 0.271 59 E C -1.459 175.016 176.600 -0.208 0.000 0.911 59 E CA -0.351 55.999 56.400 -0.083 0.000 0.767 59 E CB 1.926 31.603 29.700 -0.038 0.000 1.120 59 E HN 0.471 nan 8.360 nan 0.000 0.405 60 F N 0.909 120.862 119.950 0.004 0.000 2.457 60 F HA 0.194 4.721 4.527 -0.000 0.000 0.330 60 F C 1.750 177.552 175.800 0.003 0.000 1.069 60 F CA -0.471 57.531 58.000 0.004 0.000 1.009 60 F CB 0.823 39.825 39.000 0.004 0.000 1.276 60 F HN 0.512 nan 8.300 nan 0.000 0.492 61 E N 0.219 120.542 120.200 0.206 0.000 2.058 61 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 61 E C 1.025 177.683 176.600 0.098 0.000 0.997 61 E CA 1.582 58.048 56.400 0.111 0.000 0.801 61 E CB -0.210 29.546 29.700 0.093 0.000 0.746 61 E HN 0.570 nan 8.360 nan 0.000 0.450 62 D N -0.331 120.135 120.400 0.110 0.000 2.355 62 D HA -0.015 4.625 4.640 -0.000 0.000 0.253 62 D C 1.081 177.421 176.300 0.067 0.000 1.187 62 D CA 0.766 54.804 54.000 0.064 0.000 0.900 62 D CB -0.117 40.702 40.800 0.032 0.000 0.915 62 D HN 0.315 nan 8.370 nan 0.000 0.516 63 G N 0.485 109.340 108.800 0.091 0.000 2.189 63 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.267 63 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.267 63 G C -0.064 174.894 174.900 0.097 0.000 0.975 63 G CA 0.199 45.347 45.100 0.080 0.000 0.644 63 G HN 0.487 nan 8.290 nan 0.000 0.537 64 D N 0.340 120.818 120.400 0.130 0.000 2.371 64 D HA 0.386 5.026 4.640 -0.000 0.000 0.256 64 D C 0.681 177.121 176.300 0.233 0.000 1.193 64 D CA -0.025 54.047 54.000 0.121 0.000 0.881 64 D CB 0.630 41.434 40.800 0.007 0.000 1.143 64 D HN 0.283 nan 8.370 nan 0.000 0.473 65 R N 3.240 123.828 120.500 0.147 0.000 2.265 65 R HA 0.435 4.775 4.340 -0.000 0.000 0.328 65 R C -0.975 175.402 176.300 0.127 0.000 0.969 65 R CA -0.357 55.828 56.100 0.142 0.000 0.832 65 R CB 0.495 30.842 30.300 0.079 0.000 1.139 65 R HN 0.372 nan 8.270 nan 0.000 0.457 66 R N 3.089 123.691 120.500 0.170 0.000 2.710 66 R HA 0.454 4.794 4.340 -0.000 0.000 0.270 66 R C -0.887 175.484 176.300 0.117 0.000 1.021 66 R CA -0.866 55.310 56.100 0.127 0.000 0.889 66 R CB 1.601 31.974 30.300 0.122 0.000 1.243 66 R HN 0.374 nan 8.270 nan 0.000 0.464 67 L N 1.898 123.163 121.223 0.070 0.000 2.421 67 L HA 0.592 4.932 4.340 -0.000 0.000 0.263 67 L C -0.175 176.728 176.870 0.055 0.000 1.122 67 L CA -0.525 54.343 54.840 0.046 0.000 0.804 67 L CB 0.980 43.047 42.059 0.013 0.000 1.150 67 L HN 0.527 nan 8.230 nan 0.000 0.457 68 I N 1.274 121.868 120.570 0.041 0.000 2.913 68 I HA 0.199 4.369 4.170 -0.000 0.000 0.302 68 I C -0.877 175.251 176.117 0.018 0.000 1.246 68 I CA -0.833 60.496 61.300 0.050 0.000 1.010 68 I CB 2.068 40.130 38.000 0.102 0.000 1.259 68 I HN 0.324 nan 8.210 nan 0.000 0.434 69 L N 6.177 127.406 121.223 0.010 0.000 2.774 69 L HA 0.202 4.542 4.340 -0.000 0.000 0.279 69 L C 0.162 177.041 176.870 0.014 0.000 1.137 69 L CA 0.463 55.299 54.840 -0.006 0.000 1.021 69 L CB -0.324 41.725 42.059 -0.017 0.000 1.366 69 L HN 0.701 nan 8.230 nan 0.000 0.471 70 A N 8.448 131.269 122.820 0.002 0.000 2.395 70 A HA 0.536 4.856 4.320 -0.000 0.000 0.286 70 A C -2.169 175.419 177.584 0.006 0.000 1.193 70 A CA -1.054 50.986 52.037 0.005 0.000 0.852 70 A CB -0.250 18.748 19.000 -0.003 0.000 1.118 70 A HN 0.588 nan 8.150 nan 0.000 0.524 71 P HA 0.200 nan 4.420 nan 0.000 0.277 71 P C -0.028 177.276 177.300 0.007 0.000 1.271 71 P CA -0.631 62.477 63.100 0.013 0.000 0.795 71 P CB 0.545 32.258 31.700 0.021 0.000 1.101 72 E N -0.170 120.033 120.200 0.006 0.000 2.398 72 E HA 0.279 4.629 4.350 -0.000 0.000 0.263 72 E C 0.936 177.537 176.600 0.002 0.000 1.046 72 E CA 0.683 57.085 56.400 0.003 0.000 0.908 72 E CB -0.306 29.395 29.700 0.002 0.000 0.963 72 E HN 0.681 nan 8.360 nan 0.000 0.431 73 G N 2.572 111.372 108.800 -0.001 0.000 2.490 73 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.214 73 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.214 73 G C 0.089 174.985 174.900 -0.005 0.000 1.151 73 G CA -0.090 45.008 45.100 -0.002 0.000 0.684 73 G HN 0.621 nan 8.290 nan 0.000 0.518 74 V N 2.819 122.730 119.914 -0.005 0.000 2.583 74 V HA 0.408 4.528 4.120 -0.000 0.000 0.302 74 V C 1.361 177.448 176.094 -0.012 0.000 1.033 74 V CA 1.168 63.462 62.300 -0.010 0.000 1.194 74 V CB 0.393 32.211 31.823 -0.009 0.000 0.879 74 V HN 1.117 nan 8.190 nan 0.000 0.482 75 G N 3.697 112.488 108.800 -0.016 0.000 2.932 75 G HA2 0.634 4.594 3.960 -0.000 0.000 0.283 75 G HA3 0.634 4.594 3.960 -0.000 0.000 0.283 75 G C -0.650 174.237 174.900 -0.022 0.000 1.336 75 G CA -0.839 44.252 45.100 -0.016 0.000 1.056 75 G HN 0.573 nan 8.290 nan 0.000 0.522 76 V N 0.361 120.263 119.914 -0.020 0.000 2.811 76 V HA 0.481 4.601 4.120 -0.000 0.000 0.302 76 V C 1.704 177.782 176.094 -0.027 0.000 1.063 76 V CA 1.510 63.795 62.300 -0.025 0.000 1.088 76 V CB 0.486 32.298 31.823 -0.019 0.000 0.982 76 V HN 1.929 nan 8.190 nan 0.000 0.485 77 G N 3.297 112.076 108.800 -0.035 0.000 2.454 77 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.225 77 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.225 77 G C -0.020 174.856 174.900 -0.041 0.000 1.138 77 G CA 0.149 45.228 45.100 -0.035 0.000 0.667 77 G HN 0.761 nan 8.290 nan 0.000 0.512 78 D N 1.660 122.037 120.400 -0.038 0.000 2.563 78 D HA 0.402 5.042 4.640 -0.000 0.000 0.229 78 D C 0.530 176.795 176.300 -0.058 0.000 1.159 78 D CA 1.048 55.024 54.000 -0.040 0.000 0.869 78 D CB 0.535 41.314 40.800 -0.035 0.000 1.203 78 D HN 0.655 nan 8.370 nan 0.000 0.478 79 E N 1.318 121.486 120.200 -0.054 0.000 2.171 79 E HA 0.477 4.827 4.350 -0.000 0.000 0.271 79 E C -1.018 175.545 176.600 -0.062 0.000 0.916 79 E CA -0.661 55.696 56.400 -0.071 0.000 0.774 79 E CB 0.770 30.437 29.700 -0.055 0.000 1.128 79 E HN 0.333 nan 8.360 nan 0.000 0.403 80 L N 2.273 123.444 121.223 -0.087 0.000 2.298 80 L HA 0.556 4.896 4.340 -0.000 0.000 0.268 80 L C -0.175 176.678 176.870 -0.027 0.000 1.010 80 L CA -0.952 53.857 54.840 -0.051 0.000 0.812 80 L CB 1.806 43.832 42.059 -0.055 0.000 1.331 80 L HN 0.577 nan 8.230 nan 0.000 0.450 81 Q N -0.113 119.697 119.800 0.016 0.000 2.456 81 Q HA 0.702 5.042 4.340 -0.000 0.000 0.284 81 Q C -1.744 174.300 176.000 0.073 0.000 1.061 81 Q CA -0.850 54.985 55.803 0.052 0.000 0.799 81 Q CB 3.381 32.137 28.738 0.030 0.000 1.445 81 Q HN 0.280 nan 8.270 nan 0.000 0.411 82 V N 0.510 120.480 119.914 0.094 0.000 2.567 82 V HA 0.914 5.034 4.120 -0.000 0.000 0.298 82 V C -0.159 175.949 176.094 0.023 0.000 1.047 82 V CA -0.273 62.060 62.300 0.056 0.000 0.880 82 V CB 1.410 33.289 31.823 0.093 0.000 1.009 82 V HN 0.968 nan 8.190 nan 0.000 0.429 83 G N 2.402 111.200 108.800 -0.004 0.000 2.336 83 G HA2 0.321 4.281 3.960 -0.000 0.000 0.300 83 G HA3 0.321 4.281 3.960 -0.000 0.000 0.300 83 G C -0.074 174.821 174.900 -0.007 0.000 1.375 83 G CA 0.016 45.113 45.100 -0.006 0.000 0.885 83 G HN 0.521 nan 8.290 nan 0.000 0.599 84 V N 0.228 120.139 119.914 -0.004 0.000 2.913 84 V HA -0.020 4.100 4.120 -0.000 0.000 0.260 84 V C 2.098 178.194 176.094 0.004 0.000 1.098 84 V CA 2.297 64.598 62.300 0.000 0.000 1.121 84 V CB -0.117 31.707 31.823 0.003 0.000 0.714 84 V HN 0.688 nan 8.190 nan 0.000 0.487 85 S N -0.037 115.666 115.700 0.005 0.000 2.575 85 S HA 0.543 5.013 4.470 -0.000 0.000 0.237 85 S C 0.867 175.472 174.600 0.007 0.000 0.975 85 S CA 0.140 58.344 58.200 0.006 0.000 0.960 85 S CB 0.165 63.369 63.200 0.007 0.000 0.822 85 S HN 0.522 nan 8.310 nan 0.000 0.472 86 A N 1.863 124.687 122.820 0.007 0.000 2.520 86 A HA 0.201 4.521 4.320 -0.000 0.000 0.235 86 A C 0.441 178.029 177.584 0.007 0.000 1.065 86 A CA -0.040 52.001 52.037 0.008 0.000 0.764 86 A CB 0.103 19.106 19.000 0.004 0.000 1.002 86 A HN 0.450 nan 8.150 nan 0.000 0.502 87 E N 0.577 120.781 120.200 0.006 0.000 2.373 87 E HA 0.190 4.540 4.350 -0.000 0.000 0.267 87 E C -0.378 176.225 176.600 0.005 0.000 1.032 87 E CA -0.145 56.258 56.400 0.005 0.000 0.889 87 E CB 0.402 30.104 29.700 0.003 0.000 0.984 87 E HN 0.543 nan 8.360 nan 0.000 0.425 88 I N 3.815 124.389 120.570 0.006 0.000 2.426 88 I HA 0.071 4.241 4.170 -0.000 0.000 0.282 88 I C 0.223 176.344 176.117 0.008 0.000 1.064 88 I CA 0.023 61.328 61.300 0.009 0.000 2.047 88 I CB -0.590 37.416 38.000 0.010 0.000 1.497 88 I HN 0.314 nan 8.210 nan 0.000 0.899 89 A N 4.742 127.566 122.820 0.006 0.000 2.387 89 A HA 0.849 5.169 4.320 -0.000 0.000 0.298 89 A C -2.705 174.884 177.584 0.007 0.000 1.165 89 A CA -1.773 50.267 52.037 0.005 0.000 0.814 89 A CB 0.949 19.950 19.000 0.001 0.000 1.357 89 A HN 0.097 nan 8.150 nan 0.000 0.443 90 P HA 0.391 nan 4.420 nan 0.000 0.271 90 P C 0.848 178.153 177.300 0.009 0.000 1.216 90 P CA 1.715 64.821 63.100 0.010 0.000 0.771 90 P CB 0.989 32.693 31.700 0.008 0.000 0.864 91 G N 2.287 111.096 108.800 0.016 0.000 2.254 91 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.225 91 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.225 91 G C 0.212 175.125 174.900 0.021 0.000 1.003 91 G CA -0.421 44.689 45.100 0.018 0.000 0.622 91 G HN 0.533 nan 8.290 nan 0.000 0.507 92 N N 1.338 120.045 118.700 0.013 0.000 2.499 92 N HA 0.578 5.318 4.740 -0.000 0.000 0.281 92 N C -0.294 175.214 175.510 -0.003 0.000 1.098 92 N CA 0.466 53.522 53.050 0.010 0.000 0.979 92 N CB 1.309 39.800 38.487 0.007 0.000 1.121 92 N HN 0.183 nan 8.380 nan 0.000 0.466 93 T N 2.801 117.339 114.554 -0.026 0.000 2.797 93 T HA 0.709 5.059 4.350 -0.000 0.000 0.279 93 T C -0.377 174.263 174.700 -0.101 0.000 0.991 93 T CA -0.667 61.370 62.100 -0.106 0.000 0.979 93 T CB 0.110 68.829 68.868 -0.249 0.000 0.943 93 T HN 0.395 nan 8.240 nan 0.000 0.444 94 L N 0.925 122.094 121.223 -0.091 0.000 2.582 94 L HA 0.716 5.056 4.340 -0.000 0.000 0.257 94 L C -3.008 173.837 176.870 -0.041 0.000 0.974 94 L CA -2.832 51.974 54.840 -0.056 0.000 0.851 94 L CB 1.703 43.751 42.059 -0.019 0.000 1.424 94 L HN 0.264 nan 8.230 nan 0.000 0.412 95 P HA 0.003 nan 4.420 nan 0.000 0.267 95 P C 0.906 178.212 177.300 0.009 0.000 1.195 95 P CA -0.003 63.093 63.100 -0.007 0.000 0.773 95 P CB 1.052 32.753 31.700 0.003 0.000 0.837 96 L N 1.697 122.920 121.223 -0.001 0.000 2.127 96 L HA -0.268 4.072 4.340 -0.000 0.000 0.211 96 L C 2.602 179.472 176.870 0.001 0.000 1.089 96 L CA 2.010 56.836 54.840 -0.023 0.000 0.757 96 L CB -0.907 41.109 42.059 -0.071 0.000 0.899 96 L HN 0.440 nan 8.230 nan 0.000 0.434 97 A N -0.018 122.829 122.820 0.045 0.000 1.865 97 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 97 A C 2.003 179.758 177.584 0.285 0.000 1.191 97 A CA 1.542 53.699 52.037 0.199 0.000 0.623 97 A CB -0.400 18.674 19.000 0.123 0.000 0.826 97 A HN 0.386 nan 8.150 nan 0.000 0.444 98 E N 0.100 120.377 120.200 0.129 0.000 2.510 98 E HA -0.038 4.312 4.350 -0.000 0.000 0.202 98 E C 0.143 176.796 176.600 0.087 0.000 1.072 98 E CA 0.261 56.710 56.400 0.082 0.000 0.883 98 E CB -0.343 29.381 29.700 0.041 0.000 0.818 98 E HN 0.492 nan 8.360 nan 0.000 0.548 99 I N 3.675 124.331 120.570 0.144 0.000 2.353 99 I HA 0.163 4.333 4.170 -0.000 0.000 0.293 99 I C -2.130 174.094 176.117 0.179 0.000 0.992 99 I CA -2.717 58.657 61.300 0.122 0.000 1.268 99 I CB 0.871 38.926 38.000 0.092 0.000 1.387 99 I HN -0.256 nan 8.210 nan 0.000 0.478 100 P HA 0.138 nan 4.420 nan 0.000 0.271 100 P C -0.172 177.195 177.300 0.111 0.000 1.216 100 P CA -0.248 62.884 63.100 0.054 0.000 0.771 100 P CB 0.875 32.584 31.700 0.015 0.000 0.864 101 E N 1.181 121.454 120.200 0.121 0.000 2.455 101 E HA 0.144 4.494 4.350 -0.000 0.000 0.259 101 E C 1.141 177.782 176.600 0.068 0.000 1.245 101 E CA 0.343 56.824 56.400 0.135 0.000 1.013 101 E CB -0.284 29.496 29.700 0.133 0.000 0.978 101 E HN 0.747 nan 8.360 nan 0.000 0.479 102 G N -0.488 108.344 108.800 0.054 0.000 2.233 102 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.270 102 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.270 102 G C -0.096 174.822 174.900 0.030 0.000 1.011 102 G CA 0.440 45.560 45.100 0.033 0.000 0.762 102 G HN 0.237 nan 8.290 nan 0.000 0.511 103 V N 0.626 120.562 119.914 0.037 0.000 2.448 103 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 103 V C -1.904 174.207 176.094 0.029 0.000 1.025 103 V CA -1.923 60.396 62.300 0.032 0.000 0.859 103 V CB 2.176 34.022 31.823 0.038 0.000 0.988 103 V HN 0.045 nan 8.190 nan 0.000 0.431 104 P HA 0.218 nan 4.420 nan 0.000 0.267 104 P C -0.821 176.497 177.300 0.029 0.000 1.205 104 P CA 0.286 63.401 63.100 0.023 0.000 0.765 104 P CB 0.705 32.416 31.700 0.019 0.000 0.828 105 V N 3.739 123.674 119.914 0.034 0.000 2.876 105 V HA 0.572 4.692 4.120 -0.000 0.000 0.312 105 V C 0.086 176.214 176.094 0.056 0.000 1.085 105 V CA -0.469 61.859 62.300 0.045 0.000 0.945 105 V CB 2.158 34.010 31.823 0.048 0.000 1.017 105 V HN 0.794 nan 8.190 nan 0.000 0.428 106 C N 1.773 121.114 119.300 0.067 0.000 2.802 106 C HA 0.847 5.307 4.460 -0.000 0.000 0.307 106 C C 0.131 175.181 174.990 0.098 0.000 1.222 106 C CA -0.973 58.088 59.018 0.072 0.000 1.580 106 C CB 1.028 28.799 27.740 0.052 0.000 2.119 106 C HN 1.124 nan 8.230 nan 0.000 0.479 107 N N 0.638 119.386 118.700 0.081 0.000 2.648 107 N HA -0.145 4.595 4.740 -0.000 0.000 0.265 107 N C -0.682 174.903 175.510 0.125 0.000 1.100 107 N CA 0.747 53.828 53.050 0.051 0.000 0.715 107 N CB -0.976 37.519 38.487 0.013 0.000 0.881 107 N HN 0.849 nan 8.380 nan 0.000 0.548 108 V N 1.459 121.456 119.914 0.139 0.000 2.509 108 V HA 0.252 4.372 4.120 -0.000 0.000 0.284 108 V C 0.999 177.157 176.094 0.107 0.000 1.047 108 V CA -0.546 61.864 62.300 0.184 0.000 0.952 108 V CB 1.494 33.475 31.823 0.262 0.000 0.988 108 V HN 0.305 nan 8.190 nan 0.000 0.469 109 E N 2.036 122.304 120.200 0.113 0.000 2.313 109 E HA 0.204 4.554 4.350 -0.000 0.000 0.276 109 E C 0.650 177.296 176.600 0.076 0.000 1.031 109 E CA -0.107 56.311 56.400 0.029 0.000 0.857 109 E CB 1.502 31.245 29.700 0.072 0.000 1.040 109 E HN 0.685 nan 8.360 nan 0.000 0.408 110 S N 2.191 117.874 115.700 -0.029 0.000 2.317 110 S HA -0.066 4.404 4.470 -0.000 0.000 0.212 110 S C 0.985 175.646 174.600 0.101 0.000 1.030 110 S CA 0.464 58.764 58.200 0.166 0.000 0.970 110 S CB 0.200 63.429 63.200 0.048 0.000 0.928 110 S HN 0.425 nan 8.310 nan 0.000 0.451 111 S N 2.662 118.382 115.700 0.033 0.000 2.525 111 S HA 0.486 4.956 4.470 -0.000 0.000 0.278 111 S C -2.793 171.820 174.600 0.022 0.000 1.234 111 S CA -2.041 56.177 58.200 0.029 0.000 1.058 111 S CB 1.079 64.287 63.200 0.013 0.000 0.983 111 S HN 0.290 nan 8.310 nan 0.000 0.495 112 P HA 0.169 nan 4.420 nan 0.000 0.264 112 P C 0.758 178.069 177.300 0.019 0.000 1.193 112 P CA 0.914 64.029 63.100 0.025 0.000 0.763 112 P CB 0.337 32.050 31.700 0.020 0.000 0.810 113 G N 3.668 112.484 108.800 0.027 0.000 2.176 113 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 113 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 113 G C 0.490 175.397 174.900 0.013 0.000 0.979 113 G CA 0.450 45.562 45.100 0.021 0.000 0.641 113 G HN 0.596 nan 8.290 nan 0.000 0.530 114 D N -0.315 120.087 120.400 0.003 0.000 2.355 114 D HA 0.377 5.017 4.640 -0.000 0.000 0.218 114 D C 1.902 178.176 176.300 -0.045 0.000 1.004 114 D CA 1.015 54.998 54.000 -0.028 0.000 0.880 114 D CB -0.480 40.288 40.800 -0.053 0.000 0.911 114 D HN 1.604 nan 8.370 nan 0.000 0.528 115 G N -1.042 107.753 108.800 -0.009 0.000 2.157 115 G HA2 0.122 4.082 3.960 -0.000 0.000 0.248 115 G HA3 0.122 4.082 3.960 -0.000 0.000 0.248 115 G C 0.705 175.436 174.900 -0.282 0.000 0.979 115 G CA 0.080 45.139 45.100 -0.068 0.000 0.650 115 G HN 1.393 nan 8.290 nan 0.000 0.529 116 G N -1.620 107.066 108.800 -0.190 0.000 2.784 116 G HA2 0.399 4.359 3.960 -0.000 0.000 0.686 116 G HA3 0.399 4.359 3.960 -0.000 0.000 0.686 116 G C -0.049 174.689 174.900 -0.269 0.000 1.156 116 G CA 0.500 45.445 45.100 -0.258 0.000 0.757 116 G HN 0.823 nan 8.290 nan 0.000 0.642 117 K N 0.283 120.484 120.400 -0.333 0.000 2.890 117 K HA 0.223 4.543 4.320 -0.000 0.000 0.202 117 K C 0.869 177.224 176.600 -0.409 0.000 1.592 117 K CA 0.393 56.376 56.287 -0.508 0.000 1.197 117 K CB 0.030 31.940 32.500 -0.983 0.000 1.913 117 K HN 0.445 nan 8.250 nan 0.000 0.550 118 F N 2.141 122.084 119.950 -0.012 0.000 2.389 118 F HA 0.430 4.957 4.527 -0.000 0.000 0.337 118 F C 0.813 176.610 175.800 -0.005 0.000 1.112 118 F CA -0.331 57.665 58.000 -0.006 0.000 1.192 118 F CB 0.564 39.564 39.000 0.000 0.000 1.185 118 F HN 0.249 nan 8.300 nan 0.000 0.552 119 A N 2.662 125.602 122.820 0.201 0.000 1.815 119 A HA -0.204 4.116 4.320 -0.000 0.000 0.239 119 A C 0.655 178.273 177.584 0.057 0.000 1.327 119 A CA 0.538 52.638 52.037 0.104 0.000 0.710 119 A CB -1.051 18.008 19.000 0.098 0.000 1.192 119 A HN 0.910 nan 8.150 nan 0.000 0.255 120 R N 0.173 120.691 120.500 0.030 0.000 2.555 120 R HA 0.409 4.749 4.340 -0.000 0.000 0.312 120 R C 0.821 177.115 176.300 -0.011 0.000 0.938 120 R CA 0.325 56.423 56.100 -0.004 0.000 1.112 120 R CB 0.260 30.539 30.300 -0.035 0.000 1.535 120 R HN 1.338 nan 8.270 nan 0.000 0.525 121 A N 1.582 124.404 122.820 0.003 0.000 2.386 121 A HA 0.266 4.586 4.320 -0.000 0.000 0.246 121 A C 0.340 177.922 177.584 -0.004 0.000 1.089 121 A CA -0.026 52.009 52.037 -0.003 0.000 0.790 121 A CB 0.330 19.335 19.000 0.010 0.000 1.042 121 A HN 0.164 nan 8.150 nan 0.000 0.497 122 S N 0.456 116.151 115.700 -0.009 0.000 2.519 122 S HA 0.394 4.864 4.470 -0.000 0.000 0.310 122 S C 1.377 175.976 174.600 -0.002 0.000 1.201 122 S CA 0.897 59.093 58.200 -0.008 0.000 1.179 122 S CB -0.361 62.834 63.200 -0.009 0.000 1.104 122 S HN 2.072 nan 8.310 nan 0.000 0.527 123 G N 1.776 110.576 108.800 -0.000 0.000 2.258 123 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.233 123 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.233 123 G C 0.373 175.277 174.900 0.008 0.000 1.006 123 G CA -0.095 45.006 45.100 0.003 0.000 0.620 123 G HN 1.247 nan 8.290 nan 0.000 0.511 124 V N -0.079 119.842 119.914 0.011 0.000 3.566 124 V HA 0.679 4.799 4.120 -0.000 0.000 0.301 124 V C -0.024 176.083 176.094 0.021 0.000 1.105 124 V CA 0.393 62.703 62.300 0.017 0.000 1.142 124 V CB 1.386 33.223 31.823 0.023 0.000 1.107 124 V HN 1.883 nan 8.190 nan 0.000 0.481 125 N N -0.214 118.500 118.700 0.023 0.000 2.647 125 N HA 0.672 5.412 4.740 -0.000 0.000 0.259 125 N C -0.887 174.639 175.510 0.026 0.000 1.098 125 N CA -0.053 53.013 53.050 0.027 0.000 0.984 125 N CB 1.384 39.883 38.487 0.021 0.000 1.683 125 N HN 1.179 nan 8.380 nan 0.000 0.501 126 A N 0.791 123.632 122.820 0.034 0.000 2.240 126 A HA 0.759 5.079 4.320 -0.000 0.000 0.292 126 A C -0.503 177.091 177.584 0.016 0.000 1.121 126 A CA -0.148 51.904 52.037 0.025 0.000 0.851 126 A CB 0.751 19.777 19.000 0.042 0.000 1.167 126 A HN 0.757 nan 8.150 nan 0.000 0.503 127 Q N -0.660 119.144 119.800 0.005 0.000 2.263 127 Q HA 0.522 4.862 4.340 -0.000 0.000 0.266 127 Q C -1.838 174.162 176.000 0.000 0.000 1.002 127 Q CA -0.375 55.431 55.803 0.006 0.000 0.790 127 Q CB 1.466 30.205 28.738 0.002 0.000 1.272 127 Q HN 0.664 nan 8.270 nan 0.000 0.435 128 L N 5.376 126.604 121.223 0.009 0.000 2.319 128 L HA 0.403 4.743 4.340 -0.000 0.000 0.280 128 L C -0.790 176.090 176.870 0.015 0.000 1.099 128 L CA 0.589 55.429 54.840 0.001 0.000 0.828 128 L CB 0.377 42.445 42.059 0.016 0.000 1.150 128 L HN 0.990 nan 8.230 nan 0.000 0.442 129 L N 2.093 123.318 121.223 0.003 0.000 2.862 129 L HA 0.305 4.645 4.340 -0.000 0.000 0.169 129 L C 0.330 177.229 176.870 0.047 0.000 1.164 129 L CA -0.011 54.843 54.840 0.022 0.000 0.858 129 L CB -0.013 42.050 42.059 0.005 0.000 1.329 129 L HN 0.470 nan 8.230 nan 0.000 0.514 130 T N -0.575 113.990 114.554 0.019 0.000 2.859 130 T HA 0.439 4.789 4.350 -0.000 0.000 0.281 130 T C -0.794 173.912 174.700 0.010 0.000 1.005 130 T CA -0.307 61.818 62.100 0.042 0.000 1.025 130 T CB 1.903 70.782 68.868 0.018 0.000 0.977 130 T HN 0.045 nan 8.240 nan 0.000 0.458 131 H N 0.698 119.769 119.070 0.002 0.000 2.994 131 H HA 0.762 5.318 4.556 -0.000 0.000 0.276 131 H C -0.011 175.319 175.328 0.003 0.000 1.575 131 H CA -0.082 55.968 56.048 0.004 0.000 1.583 131 H CB 1.082 30.846 29.762 0.003 0.000 1.735 131 H HN 0.652 nan 8.280 nan 0.000 0.901 132 D N -1.788 118.712 120.400 0.167 0.000 3.122 132 D HA -0.036 4.604 4.640 -0.000 0.000 0.304 132 D C -0.186 176.158 176.300 0.073 0.000 1.162 132 D CA -0.481 53.569 54.000 0.084 0.000 0.715 132 D CB 0.442 41.266 40.800 0.040 0.000 1.299 132 D HN 0.556 nan 8.370 nan 0.000 0.465 133 R N 0.134 120.662 120.500 0.046 0.000 2.300 133 R HA 0.221 4.561 4.340 -0.000 0.000 0.199 133 R C 1.205 177.520 176.300 0.025 0.000 0.920 133 R CA 0.380 56.502 56.100 0.037 0.000 1.046 133 R CB 0.326 30.643 30.300 0.028 0.000 0.984 133 R HN 0.265 nan 8.270 nan 0.000 0.493 134 N N -0.185 118.527 118.700 0.020 0.000 3.048 134 N HA 0.014 4.754 4.740 -0.000 0.000 0.225 134 N C 0.167 175.678 175.510 0.001 0.000 1.103 134 N CA 0.074 53.130 53.050 0.010 0.000 1.182 134 N CB -0.231 38.262 38.487 0.009 0.000 1.553 134 N HN -0.109 nan 8.380 nan 0.000 0.584 135 V N 0.885 120.797 119.914 -0.003 0.000 2.785 135 V HA 0.675 4.795 4.120 -0.000 0.000 0.300 135 V C -0.874 175.195 176.094 -0.041 0.000 1.062 135 V CA -0.369 61.921 62.300 -0.017 0.000 1.029 135 V CB 1.212 33.027 31.823 -0.013 0.000 1.024 135 V HN 0.436 nan 8.190 nan 0.000 0.477 136 A N 6.017 128.797 122.820 -0.067 0.000 3.082 136 A HA 0.594 4.914 4.320 -0.000 0.000 0.328 136 A C -0.502 177.023 177.584 -0.098 0.000 1.089 136 A CA -0.423 51.534 52.037 -0.133 0.000 0.802 136 A CB 0.429 19.315 19.000 -0.190 0.000 1.138 136 A HN 0.932 nan 8.150 nan 0.000 0.474 137 V N 1.179 121.052 119.914 -0.070 0.000 2.720 137 V HA 0.099 4.219 4.120 -0.000 0.000 0.307 137 V C 0.241 176.300 176.094 -0.058 0.000 1.071 137 V CA 0.720 62.987 62.300 -0.054 0.000 1.199 137 V CB 0.892 32.694 31.823 -0.035 0.000 0.900 137 V HN 0.518 nan 8.190 nan 0.000 0.494 138 V N 5.247 125.125 119.914 -0.059 0.000 2.569 138 V HA 0.335 4.455 4.120 -0.000 0.000 0.301 138 V C -0.085 175.969 176.094 -0.066 0.000 1.044 138 V CA -1.069 61.199 62.300 -0.053 0.000 0.874 138 V CB 1.827 33.623 31.823 -0.046 0.000 1.002 138 V HN 0.863 nan 8.190 nan 0.000 0.424 139 K N 5.208 125.580 120.400 -0.047 0.000 2.316 139 K HA 0.535 4.855 4.320 -0.000 0.000 0.289 139 K C -0.543 176.024 176.600 -0.054 0.000 1.070 139 K CA -0.403 55.853 56.287 -0.050 0.000 0.928 139 K CB 0.499 32.981 32.500 -0.030 0.000 1.039 139 K HN 0.597 nan 8.250 nan 0.000 0.480 140 L N 6.389 127.560 121.223 -0.086 0.000 2.453 140 L HA 0.219 4.559 4.340 -0.000 0.000 0.261 140 L C -1.047 175.799 176.870 -0.041 0.000 1.179 140 L CA -1.902 52.888 54.840 -0.084 0.000 0.813 140 L CB 0.640 42.597 42.059 -0.170 0.000 1.110 140 L HN 0.617 nan 8.230 nan 0.000 0.466 141 P HA -0.148 nan 4.420 nan 0.000 0.227 141 P C 1.007 178.305 177.300 -0.003 0.000 1.145 141 P CA 1.053 64.153 63.100 0.000 0.000 0.769 141 P CB 0.130 31.841 31.700 0.018 0.000 0.769 142 S N -2.082 113.609 115.700 -0.015 0.000 2.524 142 S HA 0.325 4.795 4.470 -0.000 0.000 0.216 142 S C 1.619 176.208 174.600 -0.017 0.000 0.987 142 S CA 0.584 58.777 58.200 -0.012 0.000 0.909 142 S CB -0.701 62.488 63.200 -0.017 0.000 0.781 142 S HN 0.282 nan 8.310 nan 0.000 0.521 143 G N 0.978 109.762 108.800 -0.026 0.000 2.163 143 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.213 143 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.213 143 G C -0.239 174.640 174.900 -0.035 0.000 0.991 143 G CA 0.074 45.159 45.100 -0.024 0.000 0.653 143 G HN 0.748 nan 8.290 nan 0.000 0.518 144 E N 0.428 120.595 120.200 -0.054 0.000 2.313 144 E HA 0.581 4.931 4.350 -0.000 0.000 0.272 144 E C 0.497 177.050 176.600 -0.078 0.000 1.038 144 E CA -0.978 55.382 56.400 -0.066 0.000 0.863 144 E CB 0.299 29.947 29.700 -0.086 0.000 1.060 144 E HN 0.044 nan 8.360 nan 0.000 0.402 145 M N 3.974 123.534 119.600 -0.067 0.000 2.664 145 M HA 0.194 4.674 4.480 -0.000 0.000 0.332 145 M C -0.564 175.687 176.300 -0.082 0.000 1.354 145 M CA -0.529 54.733 55.300 -0.065 0.000 1.399 145 M CB -0.217 32.358 32.600 -0.043 0.000 1.224 145 M HN 0.264 nan 8.290 nan 0.000 0.479 146 K N 3.423 123.753 120.400 -0.118 0.000 2.310 146 K HA 0.221 4.541 4.320 -0.000 0.000 0.290 146 K C -0.301 176.244 176.600 -0.091 0.000 1.077 146 K CA 0.001 56.203 56.287 -0.141 0.000 0.922 146 K CB 0.411 32.751 32.500 -0.267 0.000 1.057 146 K HN 0.402 nan 8.250 nan 0.000 0.479 147 R N 4.547 125.010 120.500 -0.062 0.000 2.351 147 R HA 0.240 4.580 4.340 -0.000 0.000 0.318 147 R C -0.308 175.976 176.300 -0.027 0.000 1.055 147 R CA -0.087 55.989 56.100 -0.040 0.000 0.968 147 R CB 0.245 30.529 30.300 -0.026 0.000 0.974 147 R HN 0.431 nan 8.270 nan 0.000 0.439 148 L N 1.397 122.605 121.223 -0.025 0.000 2.354 148 L HA 0.289 4.629 4.340 -0.000 0.000 0.264 148 L C -0.029 176.836 176.870 -0.008 0.000 1.008 148 L CA -1.089 53.751 54.840 -0.001 0.000 0.819 148 L CB 2.178 44.246 42.059 0.017 0.000 1.339 148 L HN 0.544 nan 8.230 nan 0.000 0.420 149 D N 3.748 124.153 120.400 0.010 0.000 2.401 149 D HA 0.051 4.691 4.640 -0.000 0.000 0.254 149 D C -1.608 174.688 176.300 -0.006 0.000 1.192 149 D CA -1.294 52.708 54.000 0.004 0.000 0.885 149 D CB 1.688 42.498 40.800 0.016 0.000 1.147 149 D HN 0.260 nan 8.370 nan 0.000 0.478 150 P HA -0.174 nan 4.420 nan 0.000 0.226 150 P C 0.940 178.236 177.300 -0.006 0.000 1.146 150 P CA 0.750 63.829 63.100 -0.034 0.000 0.773 150 P CB 0.477 32.162 31.700 -0.024 0.000 0.772 151 Q N -0.478 119.325 119.800 0.005 0.000 2.451 151 Q HA 0.034 4.374 4.340 -0.000 0.000 0.206 151 Q C 0.133 176.141 176.000 0.012 0.000 0.947 151 Q CA 0.109 55.918 55.803 0.010 0.000 0.937 151 Q CB -1.157 27.588 28.738 0.011 0.000 1.025 151 Q HN 0.154 nan 8.270 nan 0.000 0.511 152 C N 2.608 121.919 119.300 0.018 0.000 2.624 152 C HA 0.285 4.745 4.460 -0.000 0.000 0.397 152 C C 0.431 175.439 174.990 0.029 0.000 1.331 152 C CA -0.622 58.417 59.018 0.035 0.000 1.716 152 C CB -0.829 26.944 27.740 0.056 0.000 2.452 152 C HN 0.358 nan 8.230 nan 0.000 0.586 153 R N 2.265 122.780 120.500 0.024 0.000 2.643 153 R HA 0.546 4.886 4.340 -0.000 0.000 0.270 153 R C 0.075 176.379 176.300 0.006 0.000 1.061 153 R CA 0.124 56.205 56.100 -0.031 0.000 1.107 153 R CB 0.495 30.727 30.300 -0.113 0.000 0.999 153 R HN 0.854 nan 8.270 nan 0.000 0.460 154 A N 1.120 123.910 122.820 -0.051 0.000 2.609 154 A HA 0.516 4.836 4.320 -0.000 0.000 0.291 154 A C -1.022 176.556 177.584 -0.011 0.000 1.096 154 A CA -0.697 51.370 52.037 0.050 0.000 0.684 154 A CB 2.105 21.148 19.000 0.071 0.000 1.282 154 A HN 0.535 nan 8.150 nan 0.000 0.412 155 T N 1.538 116.140 114.554 0.080 0.000 2.823 155 T HA 0.544 4.894 4.350 -0.000 0.000 0.279 155 T C 0.081 174.812 174.700 0.052 0.000 0.998 155 T CA -0.082 62.055 62.100 0.061 0.000 0.994 155 T CB 0.587 69.534 68.868 0.131 0.000 0.960 155 T HN 0.443 nan 8.240 nan 0.000 0.448 156 I N 2.576 123.166 120.570 0.033 0.000 2.638 156 I HA 0.520 4.690 4.170 -0.000 0.000 0.286 156 I C 1.163 177.297 176.117 0.029 0.000 1.088 156 I CA 0.465 61.783 61.300 0.029 0.000 1.397 156 I CB 0.521 38.534 38.000 0.021 0.000 1.414 156 I HN 0.929 nan 8.210 nan 0.000 0.566 157 G N 4.022 112.837 108.800 0.026 0.000 2.566 157 G HA2 0.019 3.979 3.960 -0.000 0.000 0.599 157 G HA3 0.019 3.979 3.960 -0.000 0.000 0.599 157 G C -0.913 174.001 174.900 0.025 0.000 1.292 157 G CA -0.481 44.632 45.100 0.022 0.000 0.922 157 G HN 0.914 nan 8.290 nan 0.000 0.514 158 V N -2.116 117.810 119.914 0.019 0.000 2.769 158 V HA 0.843 4.963 4.120 -0.000 0.000 0.312 158 V C 0.983 177.086 176.094 0.016 0.000 1.058 158 V CA -0.858 61.453 62.300 0.019 0.000 0.952 158 V CB 1.560 33.391 31.823 0.014 0.000 1.019 158 V HN 1.492 nan 8.190 nan 0.000 0.445 159 V N 3.586 123.510 119.914 0.016 0.000 2.617 159 V HA 0.388 4.508 4.120 -0.000 0.000 0.304 159 V C 1.282 177.379 176.094 0.004 0.000 1.040 159 V CA 0.803 63.109 62.300 0.010 0.000 1.149 159 V CB 0.275 32.101 31.823 0.006 0.000 0.914 159 V HN 1.387 nan 8.190 nan 0.000 0.487 160 A N 4.064 126.885 122.820 0.001 0.000 2.346 160 A HA 0.550 4.870 4.320 -0.000 0.000 0.255 160 A C 1.606 179.188 177.584 -0.004 0.000 1.113 160 A CA 0.370 52.407 52.037 -0.001 0.000 0.798 160 A CB -0.408 18.591 19.000 -0.002 0.000 1.073 160 A HN 2.259 nan 8.150 nan 0.000 0.502 161 G N -1.303 107.495 108.800 -0.002 0.000 2.159 161 G HA2 0.048 4.008 3.960 -0.000 0.000 0.256 161 G HA3 0.048 4.008 3.960 -0.000 0.000 0.256 161 G C 1.025 175.922 174.900 -0.006 0.000 0.977 161 G CA 0.602 45.700 45.100 -0.003 0.000 0.652 161 G HN 2.101 nan 8.290 nan 0.000 0.531 162 G N -1.030 107.767 108.800 -0.005 0.000 2.568 162 G HA2 0.451 4.411 3.960 -0.000 0.000 0.231 162 G HA3 0.451 4.411 3.960 -0.000 0.000 0.231 162 G C 1.597 176.490 174.900 -0.011 0.000 1.261 162 G CA 1.667 46.764 45.100 -0.006 0.000 0.855 162 G HN 1.969 nan 8.290 nan 0.000 0.576 163 G N 0.907 109.699 108.800 -0.013 0.000 2.199 163 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.254 163 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.254 163 G C 1.430 176.310 174.900 -0.034 0.000 0.982 163 G CA 1.061 46.149 45.100 -0.020 0.000 0.632 163 G HN 0.935 nan 8.290 nan 0.000 0.529 164 R N 0.411 120.890 120.500 -0.035 0.000 2.113 164 R HA -0.151 4.189 4.340 -0.000 0.000 0.244 164 R C 2.369 178.618 176.300 -0.084 0.000 1.142 164 R CA 2.484 58.550 56.100 -0.056 0.000 0.953 164 R CB -0.796 29.480 30.300 -0.039 0.000 0.860 164 R HN 0.413 nan 8.270 nan 0.000 0.438 165 T N 1.125 115.646 114.554 -0.056 0.000 2.977 165 T HA -0.090 4.260 4.350 -0.000 0.000 0.271 165 T C 0.830 175.493 174.700 -0.061 0.000 1.105 165 T CA 1.342 63.410 62.100 -0.053 0.000 1.116 165 T CB -0.220 68.641 68.868 -0.013 0.000 0.878 165 T HN 0.399 nan 8.240 nan 0.000 0.509 166 D N 0.858 121.223 120.400 -0.058 0.000 2.269 166 D HA 0.015 4.655 4.640 -0.000 0.000 0.208 166 D C 0.964 177.226 176.300 -0.064 0.000 0.963 166 D CA 0.795 54.767 54.000 -0.048 0.000 0.864 166 D CB 0.131 40.910 40.800 -0.035 0.000 0.936 166 D HN 0.379 nan 8.370 nan 0.000 0.505 167 K N 2.064 122.401 120.400 -0.106 0.000 2.211 167 K HA 0.230 4.550 4.320 -0.000 0.000 0.275 167 K C -2.339 174.155 176.600 -0.178 0.000 1.024 167 K CA -1.609 54.606 56.287 -0.120 0.000 0.887 167 K CB 1.553 33.977 32.500 -0.128 0.000 1.084 167 K HN -0.149 nan 8.250 nan 0.000 0.463 168 P HA -0.003 nan 4.420 nan 0.000 0.272 168 P C 0.079 177.312 177.300 -0.112 0.000 1.230 168 P CA -0.062 63.000 63.100 -0.063 0.000 0.788 168 P CB 0.447 32.158 31.700 0.019 0.000 0.949 169 F N 0.222 120.181 119.950 0.014 0.000 2.325 169 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 169 F C 2.198 178.012 175.800 0.024 0.000 1.090 169 F CA 0.874 58.882 58.000 0.012 0.000 1.392 169 F CB -0.257 38.745 39.000 0.003 0.000 1.053 169 F HN 0.041 nan 8.300 nan 0.000 0.521 170 V N -1.296 118.735 119.914 0.195 0.000 0.429 170 V HA -0.418 3.702 4.120 -0.000 0.000 0.092 170 V C 0.209 176.381 176.094 0.131 0.000 2.611 170 V CA 2.302 64.678 62.300 0.126 0.000 3.746 170 V CB -1.538 30.333 31.823 0.080 0.000 1.016 170 V HN 0.499 nan 8.190 nan 0.000 1.067 171 K N -0.827 119.668 120.400 0.159 0.000 2.502 171 K HA 0.885 5.205 4.320 -0.000 0.000 0.257 171 K C 0.607 177.293 176.600 0.143 0.000 0.938 171 K CA -0.149 56.217 56.287 0.132 0.000 0.819 171 K CB 2.396 34.957 32.500 0.102 0.000 1.333 171 K HN 0.367 nan 8.250 nan 0.000 0.434 172 A N 2.592 125.500 122.820 0.148 0.000 1.927 172 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 172 A C 2.053 179.723 177.584 0.143 0.000 1.185 172 A CA 2.467 54.636 52.037 0.220 0.000 0.639 172 A CB -1.600 17.575 19.000 0.291 0.000 0.820 172 A HN 1.017 nan 8.150 nan 0.000 0.451 173 G N -0.002 108.853 108.800 0.092 0.000 2.513 173 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.219 173 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.219 173 G C 1.375 176.306 174.900 0.052 0.000 1.160 173 G CA 1.421 46.519 45.100 -0.003 0.000 0.767 173 G HN 0.578 nan 8.290 nan 0.000 0.571 174 N N 0.317 119.116 118.700 0.165 0.000 2.166 174 N HA -0.044 4.696 4.740 -0.000 0.000 0.186 174 N C 2.079 177.681 175.510 0.153 0.000 1.019 174 N CA 0.761 53.971 53.050 0.266 0.000 0.856 174 N CB -0.199 38.473 38.487 0.309 0.000 0.993 174 N HN 0.150 nan 8.380 nan 0.000 0.426 175 K N 0.617 120.921 120.400 -0.160 0.000 2.001 175 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 175 K C 1.906 178.050 176.600 -0.759 0.000 1.048 175 K CA 1.074 56.901 56.287 -0.767 0.000 0.932 175 K CB -0.710 31.199 32.500 -0.985 0.000 0.715 175 K HN 0.396 nan 8.250 nan 0.000 0.437 176 H N 0.230 118.829 119.070 -0.785 0.000 2.267 176 H HA -0.211 4.345 4.556 -0.000 0.000 0.291 176 H C 2.045 177.148 175.328 -0.375 0.000 1.094 176 H CA 2.489 58.188 56.048 -0.582 0.000 1.227 176 H CB -0.052 29.533 29.762 -0.295 0.000 1.351 176 H HN 0.340 nan 8.280 nan 0.000 0.483 177 H N 0.118 119.271 119.070 0.138 0.000 2.387 177 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 177 H C 2.404 177.721 175.328 -0.018 0.000 1.099 177 H CA 1.548 57.664 56.048 0.114 0.000 1.315 177 H CB -0.241 29.595 29.762 0.123 0.000 1.380 177 H HN 0.477 nan 8.280 nan 0.000 0.513 178 K N 0.238 120.665 120.400 0.044 0.000 2.001 178 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 178 K C 2.156 178.701 176.600 -0.091 0.000 1.048 178 K CA 1.039 57.335 56.287 0.015 0.000 0.932 178 K CB 0.032 32.563 32.500 0.052 0.000 0.715 178 K HN -0.029 nan 8.250 nan 0.000 0.437 179 M N 1.852 121.284 119.600 -0.281 0.000 2.106 179 M HA -0.171 4.309 4.480 -0.000 0.000 0.259 179 M C 1.907 178.110 176.300 -0.162 0.000 1.068 179 M CA 1.643 56.768 55.300 -0.292 0.000 1.100 179 M CB -0.354 31.921 32.600 -0.542 0.000 1.351 179 M HN 0.068 nan 8.290 nan 0.000 0.404 180 K N -0.682 119.608 120.400 -0.183 0.000 2.442 180 K HA -0.065 4.255 4.320 -0.000 0.000 0.199 180 K C 0.718 177.309 176.600 -0.014 0.000 1.044 180 K CA 1.268 57.487 56.287 -0.114 0.000 0.941 180 K CB -0.052 32.383 32.500 -0.109 0.000 0.759 180 K HN 0.356 nan 8.250 nan 0.000 0.472 181 A N 0.502 123.336 122.820 0.024 0.000 2.594 181 A HA 0.259 4.579 4.320 -0.000 0.000 0.287 181 A C -0.322 177.357 177.584 0.159 0.000 1.227 181 A CA -0.561 51.538 52.037 0.103 0.000 0.952 181 A CB 0.230 19.312 19.000 0.137 0.000 1.161 181 A HN 0.003 nan 8.150 nan 0.000 0.524 182 R N -1.639 118.915 120.500 0.090 0.000 2.905 182 R HA 0.509 4.849 4.340 -0.000 0.000 0.260 182 R C 0.148 176.497 176.300 0.082 0.000 1.086 182 R CA -0.322 55.848 56.100 0.116 0.000 0.978 182 R CB 0.982 31.316 30.300 0.056 0.000 1.215 182 R HN 0.158 nan 8.270 nan 0.000 0.480 183 G N 0.833 109.692 108.800 0.099 0.000 3.506 183 G HA2 0.322 4.282 3.960 -0.000 0.000 0.268 183 G HA3 0.322 4.282 3.960 -0.000 0.000 0.268 183 G C -0.739 174.215 174.900 0.090 0.000 0.959 183 G CA 0.121 45.273 45.100 0.087 0.000 1.823 183 G HN 0.303 nan 8.290 nan 0.000 0.615 184 T N -0.037 114.553 114.554 0.060 0.000 2.993 184 T HA 0.367 4.717 4.350 -0.000 0.000 0.312 184 T C -0.546 174.174 174.700 0.034 0.000 1.115 184 T CA -0.891 61.254 62.100 0.074 0.000 1.027 184 T CB 2.469 71.376 68.868 0.066 0.000 1.116 184 T HN 0.317 nan 8.240 nan 0.000 0.464 185 K N 1.739 122.156 120.400 0.028 0.000 2.249 185 K HA 0.550 4.870 4.320 -0.000 0.000 0.280 185 K C -1.478 175.187 176.600 0.109 0.000 1.033 185 K CA -0.483 55.761 56.287 -0.071 0.000 0.946 185 K CB 0.673 33.052 32.500 -0.201 0.000 1.005 185 K HN 0.705 nan 8.250 nan 0.000 0.469 186 W N 6.078 127.296 121.300 -0.137 0.000 3.213 186 W HA 0.430 5.090 4.660 -0.000 0.000 0.318 186 W C -2.302 174.154 176.519 -0.106 0.000 1.248 186 W CA -1.385 55.894 57.345 -0.110 0.000 1.187 186 W CB 1.067 30.451 29.460 -0.127 0.000 1.403 186 W HN 0.670 nan 8.180 nan 0.000 0.556 187 P HA 0.306 nan 4.420 nan 0.000 0.293 187 P C -1.152 175.752 177.300 -0.660 0.000 1.298 187 P CA -0.137 61.962 63.100 -1.668 0.000 0.757 187 P CB 0.776 31.544 31.700 -1.553 0.000 1.262 188 N N -0.683 117.724 118.700 -0.488 0.000 2.417 188 N HA 0.302 5.042 4.740 -0.000 0.000 0.274 188 N C -0.801 174.607 175.510 -0.171 0.000 0.987 188 N CA -0.387 52.541 53.050 -0.204 0.000 0.912 188 N CB 1.819 40.263 38.487 -0.072 0.000 1.177 188 N HN 0.087 nan 8.380 nan 0.000 0.490 189 V N 2.874 122.706 119.914 -0.137 0.000 2.439 189 V HA 0.327 4.447 4.120 -0.000 0.000 0.282 189 V C 0.697 176.729 176.094 -0.102 0.000 1.039 189 V CA -0.719 61.512 62.300 -0.115 0.000 0.913 189 V CB 1.110 32.871 31.823 -0.104 0.000 0.983 189 V HN 0.474 nan 8.190 nan 0.000 0.460 190 R N 2.934 123.388 120.500 -0.077 0.000 2.491 190 R HA 0.274 4.614 4.340 -0.000 0.000 0.283 190 R C 1.579 177.820 176.300 -0.098 0.000 1.072 190 R CA 0.573 56.637 56.100 -0.061 0.000 1.048 190 R CB 0.490 30.782 30.300 -0.015 0.000 0.983 190 R HN 0.938 nan 8.270 nan 0.000 0.450 191 G N 1.568 110.256 108.800 -0.186 0.000 2.476 191 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 191 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 191 G C 1.088 176.006 174.900 0.031 0.000 1.164 191 G CA 0.653 45.543 45.100 -0.350 0.000 0.768 191 G HN 0.430 nan 8.290 nan 0.000 0.560 192 V N 1.179 121.177 119.914 0.140 0.000 3.284 192 V HA 0.028 4.148 4.120 -0.000 0.000 0.273 192 V C 2.614 178.742 176.094 0.056 0.000 1.178 192 V CA 1.495 63.863 62.300 0.113 0.000 1.177 192 V CB -0.485 31.370 31.823 0.053 0.000 0.793 192 V HN 0.520 nan 8.190 nan 0.000 0.536 193 A N -1.498 121.338 122.820 0.026 0.000 2.390 193 A HA 0.462 4.782 4.320 -0.000 0.000 0.232 193 A C 0.982 178.571 177.584 0.009 0.000 1.233 193 A CA -0.074 51.969 52.037 0.010 0.000 0.907 193 A CB 0.060 19.053 19.000 -0.011 0.000 0.967 193 A HN 0.459 nan 8.150 nan 0.000 0.512 194 M N -0.206 119.406 119.600 0.020 0.000 2.527 194 M HA 0.328 4.808 4.480 -0.000 0.000 0.283 194 M C -0.464 175.864 176.300 0.047 0.000 1.188 194 M CA -0.789 54.526 55.300 0.025 0.000 0.941 194 M CB 0.294 32.907 32.600 0.023 0.000 1.498 194 M HN 0.043 nan 8.290 nan 0.000 0.510 195 N N 0.149 118.874 118.700 0.043 0.000 2.509 195 N HA 0.305 5.045 4.740 -0.000 0.000 0.287 195 N C 0.508 176.050 175.510 0.053 0.000 1.121 195 N CA 0.010 53.085 53.050 0.041 0.000 0.977 195 N CB 1.542 40.045 38.487 0.028 0.000 1.167 195 N HN 0.769 nan 8.380 nan 0.000 0.476 196 A N 1.712 124.559 122.820 0.045 0.000 1.915 196 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 196 A C 2.118 179.720 177.584 0.030 0.000 1.198 196 A CA 2.038 54.099 52.037 0.040 0.000 0.647 196 A CB -0.934 18.082 19.000 0.026 0.000 0.825 196 A HN 0.520 nan 8.150 nan 0.000 0.456 197 V N 0.313 120.241 119.914 0.023 0.000 2.453 197 V HA -0.250 3.870 4.120 -0.000 0.000 0.252 197 V C 1.487 177.593 176.094 0.020 0.000 1.068 197 V CA 2.814 65.123 62.300 0.015 0.000 1.070 197 V CB -0.566 31.265 31.823 0.013 0.000 0.664 197 V HN 0.613 nan 8.190 nan 0.000 0.461 198 D N -2.053 118.372 120.400 0.041 0.000 2.360 198 D HA 0.172 4.812 4.640 -0.000 0.000 0.210 198 D C 0.285 176.658 176.300 0.122 0.000 1.047 198 D CA 0.438 54.474 54.000 0.060 0.000 0.854 198 D CB 0.330 41.162 40.800 0.054 0.000 0.936 198 D HN 0.710 nan 8.370 nan 0.000 0.514 199 H N -1.413 117.640 119.070 -0.029 0.000 3.139 199 H HA 0.101 4.657 4.556 -0.000 0.000 0.325 199 H C -2.169 173.128 175.328 -0.052 0.000 1.146 199 H CA -0.799 55.211 56.048 -0.062 0.000 1.351 199 H CB 1.798 31.527 29.762 -0.056 0.000 2.005 199 H HN -0.327 nan 8.280 nan 0.000 0.517 200 P HA -0.164 nan 4.420 nan 0.000 0.220 200 P C 0.967 178.297 177.300 0.050 0.000 1.144 200 P CA 1.472 64.403 63.100 -0.281 0.000 0.800 200 P CB 0.086 31.528 31.700 -0.429 0.000 0.772 201 F N -0.275 119.681 119.950 0.009 0.000 2.743 201 F HA 0.185 4.712 4.527 -0.000 0.000 0.297 201 F C 1.958 177.792 175.800 0.058 0.000 1.131 201 F CA -0.549 57.507 58.000 0.092 0.000 1.426 201 F CB -0.094 39.040 39.000 0.224 0.000 1.116 201 F HN -0.077 nan 8.300 nan 0.000 0.583 202 G N 0.571 109.534 108.800 0.272 0.000 2.699 202 G HA2 0.391 4.351 3.960 -0.000 0.000 0.246 202 G HA3 0.391 4.351 3.960 -0.000 0.000 0.246 202 G C 0.327 175.272 174.900 0.076 0.000 1.219 202 G CA 0.458 45.646 45.100 0.147 0.000 0.866 202 G HN 0.515 nan 8.290 nan 0.000 0.572 203 G N -1.518 107.315 108.800 0.055 0.000 2.582 203 G HA2 0.562 4.522 3.960 -0.000 0.000 0.222 203 G HA3 0.562 4.522 3.960 -0.000 0.000 0.222 203 G C 0.615 175.543 174.900 0.047 0.000 1.311 203 G CA 0.441 45.566 45.100 0.041 0.000 0.915 203 G HN 2.953 nan 8.290 nan 0.000 0.528 204 G N -2.257 106.579 108.800 0.061 0.000 2.796 204 G HA2 0.451 4.411 3.960 -0.000 0.000 0.571 204 G HA3 0.451 4.411 3.960 -0.000 0.000 0.571 204 G C 1.154 176.106 174.900 0.087 0.000 1.370 204 G CA 0.932 46.099 45.100 0.110 0.000 0.856 204 G HN 2.472 nan 8.290 nan 0.000 0.538 205 G N -0.685 108.167 108.800 0.087 0.000 3.159 205 G HA2 0.566 4.526 3.960 -0.000 0.000 0.232 205 G HA3 0.566 4.526 3.960 -0.000 0.000 0.232 205 G C 0.532 175.458 174.900 0.044 0.000 1.116 205 G CA 1.016 46.146 45.100 0.049 0.000 0.767 205 G HN 1.323 nan 8.290 nan 0.000 0.547 206 R N -0.582 119.965 120.500 0.078 0.000 2.643 206 R HA 0.462 4.802 4.340 -0.000 0.000 0.269 206 R C -1.277 175.121 176.300 0.165 0.000 1.037 206 R CA -0.866 55.273 56.100 0.065 0.000 0.894 206 R CB 0.839 31.131 30.300 -0.013 0.000 1.238 206 R HN -0.010 nan 8.270 nan 0.000 0.459 207 Q N 2.614 122.481 119.800 0.112 0.000 2.296 207 Q HA 0.202 4.542 4.340 -0.000 0.000 0.263 207 Q C -0.825 175.281 176.000 0.178 0.000 1.026 207 Q CA 0.143 56.018 55.803 0.121 0.000 0.912 207 Q CB 0.418 29.190 28.738 0.058 0.000 1.198 207 Q HN 0.828 nan 8.270 nan 0.000 0.407 208 H N -0.157 118.888 119.070 -0.043 0.000 3.060 208 H HA 0.449 5.005 4.556 -0.000 0.000 0.330 208 H C -3.076 172.169 175.328 -0.138 0.000 1.305 208 H CA -2.069 53.926 56.048 -0.088 0.000 1.209 208 H CB 0.896 30.616 29.762 -0.070 0.000 1.913 208 H HN 0.283 nan 8.280 nan 0.000 0.534 209 P HA 0.100 nan 4.420 nan 0.000 0.274 209 P C 0.675 177.643 177.300 -0.554 0.000 1.237 209 P CA 0.235 62.923 63.100 -0.686 0.000 0.793 209 P CB 1.494 32.538 31.700 -1.092 0.000 0.977 210 G N 2.090 110.699 108.800 -0.317 0.000 2.404 210 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 0.625 175.472 174.900 -0.089 0.000 1.189 210 G CA 0.680 45.669 45.100 -0.185 0.000 0.789 210 G HN 0.481 nan 8.290 nan 0.000 0.533 211 K N -0.136 120.242 120.400 -0.036 0.000 2.296 211 K HA 0.405 4.725 4.320 -0.000 0.000 0.243 211 K C -2.536 174.053 176.600 -0.019 0.000 1.082 211 K CA -1.737 54.550 56.287 0.001 0.000 0.929 211 K CB 0.854 33.381 32.500 0.045 0.000 1.353 211 K HN -0.064 nan 8.250 nan 0.000 0.536 212 P HA 0.105 nan 4.420 nan 0.000 0.274 212 P C -0.660 176.676 177.300 0.060 0.000 1.231 212 P CA -0.098 63.008 63.100 0.011 0.000 0.790 212 P CB 0.839 32.552 31.700 0.022 0.000 0.951 213 K N 0.094 120.526 120.400 0.053 0.000 2.228 213 K HA 0.062 4.382 4.320 -0.000 0.000 0.202 213 K C 0.628 177.325 176.600 0.161 0.000 1.051 213 K CA 0.564 56.953 56.287 0.170 0.000 0.960 213 K CB -0.070 32.502 32.500 0.121 0.000 0.743 213 K HN 0.342 nan 8.250 nan 0.000 0.458 214 S N 1.925 117.679 115.700 0.091 0.000 2.429 214 S HA 0.112 4.582 4.470 -0.000 0.000 0.292 214 S C -0.185 174.451 174.600 0.060 0.000 1.183 214 S CA -0.386 57.855 58.200 0.068 0.000 1.088 214 S CB 0.066 63.294 63.200 0.046 0.000 1.018 214 S HN 0.115 nan 8.310 nan 0.000 0.511 215 I N 3.153 123.756 120.570 0.054 0.000 2.488 215 I HA 0.362 4.532 4.170 -0.000 0.000 0.299 215 I C 0.502 176.630 176.117 0.018 0.000 0.984 215 I CA -0.106 61.213 61.300 0.032 0.000 1.250 215 I CB 1.659 39.668 38.000 0.015 0.000 1.389 215 I HN 0.527 nan 8.210 nan 0.000 0.488 216 S N 5.517 121.224 115.700 0.010 0.000 2.568 216 S HA 0.127 4.597 4.470 -0.000 0.000 0.282 216 S C 1.403 176.003 174.600 0.001 0.000 1.338 216 S CA -0.109 58.095 58.200 0.006 0.000 1.045 216 S CB 0.512 63.714 63.200 0.003 0.000 0.873 216 S HN 0.699 nan 8.310 nan 0.000 0.516 217 R N 2.261 122.763 120.500 0.002 0.000 2.152 217 R HA -0.025 4.315 4.340 -0.000 0.000 0.232 217 R C 1.177 177.474 176.300 -0.004 0.000 1.117 217 R CA 1.132 57.232 56.100 0.000 0.000 0.981 217 R CB -0.701 29.601 30.300 0.002 0.000 0.870 217 R HN 0.687 nan 8.270 nan 0.000 0.451 218 N N 0.635 119.332 118.700 -0.005 0.000 2.494 218 N HA -0.018 4.722 4.740 -0.000 0.000 0.182 218 N C 0.359 175.861 175.510 -0.013 0.000 1.076 218 N CA 0.316 53.361 53.050 -0.008 0.000 0.908 218 N CB 0.033 38.517 38.487 -0.006 0.000 0.967 218 N HN 0.069 nan 8.380 nan 0.000 0.449 219 A N 3.169 125.980 122.820 -0.015 0.000 2.565 219 A HA 0.117 4.437 4.320 -0.000 0.000 0.237 219 A C -1.866 175.701 177.584 -0.029 0.000 1.053 219 A CA -0.550 51.472 52.037 -0.024 0.000 0.755 219 A CB -0.235 18.748 19.000 -0.028 0.000 0.980 219 A HN 0.071 nan 8.150 nan 0.000 0.506 220 P HA 0.269 nan 4.420 nan 0.000 0.277 220 P C -2.822 174.450 177.300 -0.047 0.000 1.240 220 P CA -1.722 61.356 63.100 -0.036 0.000 0.798 220 P CB 0.389 32.068 31.700 -0.034 0.000 0.979 221 P HA 0.028 nan 4.420 nan 0.000 0.262 221 P C 0.798 178.061 177.300 -0.062 0.000 1.199 221 P CA 1.002 64.071 63.100 -0.052 0.000 0.763 221 P CB -0.013 31.659 31.700 -0.046 0.000 0.790 222 G N 3.697 112.449 108.800 -0.079 0.000 2.480 222 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.193 222 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.193 222 G C 1.008 175.828 174.900 -0.134 0.000 1.004 222 G CA 0.047 45.092 45.100 -0.092 0.000 0.696 222 G HN 0.591 nan 8.290 nan 0.000 0.478 223 R N 0.622 121.049 120.500 -0.123 0.000 2.469 223 R HA 0.297 4.637 4.340 -0.000 0.000 0.250 223 R C 0.721 176.930 176.300 -0.152 0.000 0.909 223 R CA 0.206 56.218 56.100 -0.147 0.000 1.050 223 R CB 0.162 30.404 30.300 -0.096 0.000 1.256 223 R HN 0.130 nan 8.270 nan 0.000 0.550 224 K N 2.226 122.556 120.400 -0.117 0.000 2.219 224 K HA 0.167 4.487 4.320 -0.000 0.000 0.280 224 K C -0.752 175.781 176.600 -0.112 0.000 1.104 224 K CA -0.268 55.964 56.287 -0.092 0.000 0.925 224 K CB 0.634 33.101 32.500 -0.054 0.000 1.261 224 K HN 0.083 nan 8.250 nan 0.000 0.445 225 V N 0.061 119.880 119.914 -0.157 0.000 3.181 225 V HA 0.846 4.966 4.120 -0.000 0.000 0.307 225 V C 0.405 176.441 176.094 -0.096 0.000 1.310 225 V CA -0.140 62.058 62.300 -0.170 0.000 1.067 225 V CB 0.814 32.414 31.823 -0.371 0.000 1.081 225 V HN 0.865 nan 8.190 nan 0.000 0.453 226 G N 0.775 109.581 108.800 0.011 0.000 2.509 226 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.259 226 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.259 226 G C -0.687 174.300 174.900 0.146 0.000 1.169 226 G CA 0.437 45.683 45.100 0.243 0.000 0.953 226 G HN 1.220 nan 8.290 nan 0.000 0.563 227 D N 1.616 122.102 120.400 0.143 0.000 2.411 227 D HA 0.446 5.086 4.640 -0.000 0.000 0.225 227 D C 0.746 177.083 176.300 0.062 0.000 1.156 227 D CA -0.038 54.015 54.000 0.089 0.000 0.874 227 D CB 0.516 41.364 40.800 0.081 0.000 1.034 227 D HN 0.510 nan 8.370 nan 0.000 0.502 228 I N 1.376 121.973 120.570 0.045 0.000 2.533 228 I HA 0.024 4.194 4.170 -0.000 0.000 0.284 228 I C 1.266 177.399 176.117 0.026 0.000 1.109 228 I CA -0.348 60.970 61.300 0.029 0.000 1.412 228 I CB 0.584 38.597 38.000 0.021 0.000 1.396 228 I HN 0.427 nan 8.210 nan 0.000 0.543 229 A N 4.618 127.451 122.820 0.021 0.000 2.580 229 A HA -0.205 4.115 4.320 -0.000 0.000 0.302 229 A C 0.856 178.452 177.584 0.020 0.000 1.494 229 A CA 0.886 52.934 52.037 0.018 0.000 0.822 229 A CB -1.983 17.025 19.000 0.013 0.000 1.016 229 A HN 0.896 nan 8.150 nan 0.000 0.429 230 S N -1.058 114.658 115.700 0.026 0.000 2.533 230 S HA 0.371 4.841 4.470 -0.000 0.000 0.282 230 S C 0.766 175.378 174.600 0.021 0.000 1.304 230 S CA 0.138 58.353 58.200 0.026 0.000 1.063 230 S CB 1.098 64.317 63.200 0.032 0.000 0.881 230 S HN 0.505 nan 8.310 nan 0.000 0.493 231 K N 1.986 122.396 120.400 0.018 0.000 2.459 231 K HA 0.083 4.403 4.320 -0.000 0.000 0.193 231 K C 0.638 177.247 176.600 0.015 0.000 1.030 231 K CA 0.373 56.669 56.287 0.014 0.000 1.026 231 K CB -0.165 32.343 32.500 0.012 0.000 0.809 231 K HN 0.881 nan 8.250 nan 0.000 0.504 232 R N -1.399 119.112 120.500 0.017 0.000 3.176 232 R HA 0.122 4.462 4.340 -0.000 0.000 0.284 232 R C -1.248 175.065 176.300 0.020 0.000 0.985 232 R CA -0.806 55.304 56.100 0.017 0.000 0.853 232 R CB 0.299 30.608 30.300 0.014 0.000 1.309 232 R HN -0.004 nan 8.270 nan 0.000 0.528 233 T N -1.976 112.590 114.554 0.019 0.000 2.716 233 T HA 0.845 5.195 4.350 -0.000 0.000 0.286 233 T C 0.674 175.385 174.700 0.018 0.000 1.052 233 T CA -0.285 61.828 62.100 0.022 0.000 1.024 233 T CB 1.271 70.153 68.868 0.024 0.000 1.349 233 T HN 1.808 nan 8.240 nan 0.000 0.525 234 G N 0.569 109.381 108.800 0.019 0.000 2.750 234 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.228 234 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.228 234 G C 0.171 175.080 174.900 0.016 0.000 1.367 234 G CA 0.214 45.324 45.100 0.016 0.000 0.871 234 G HN 0.945 nan 8.290 nan 0.000 0.560 235 R N 0.002 120.510 120.500 0.014 0.000 2.369 235 R HA 0.308 4.648 4.340 -0.000 0.000 0.210 235 R C 1.633 177.940 176.300 0.011 0.000 0.881 235 R CA 0.288 56.396 56.100 0.013 0.000 1.031 235 R CB 0.440 30.747 30.300 0.013 0.000 1.184 235 R HN 0.945 nan 8.270 nan 0.000 0.581 236 G N 1.216 110.022 108.800 0.010 0.000 2.414 236 G HA2 0.352 4.312 3.960 -0.000 0.000 0.236 236 G HA3 0.352 4.312 3.960 -0.000 0.000 0.236 236 G C 0.507 175.412 174.900 0.008 0.000 1.293 236 G CA 0.544 45.649 45.100 0.008 0.000 0.869 236 G HN 0.362 nan 8.290 nan 0.000 0.556 237 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 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925