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 1kqn_1_F DATA FIRST_RESID 6 DATA SEQUENCE KTEVVLLACG SFNPITNMHL RLFELAKDYM NGTGRYTVVK GIISPVGDAY DATA SEQUENCE KKKGLIPAYH RVIMAELATK NSKWVEVDTW ESLQKEWKET LKVLRHHQEK DATA SEQUENCE LEAXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXVPKVKLLC DATA SEQUENCE GADLLESFAV PNLWKSEDIT QIVANYGLIC VTRAGNDAQK FIYESDVLWK DATA SEQUENCE HRSNIHVVNE WIANDISSTK IRRALRRGQS IRYLVPDLVQ EYIEKHNLYS DATA SEQUENCE SESEDRNAGV ILAPLQRNTA 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.573 176.600 -0.045 0.000 0.988 6 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 6 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 7 T N 2.512 117.034 114.554 -0.053 0.000 2.794 7 T HA 0.109 4.459 4.350 -0.000 0.000 0.296 7 T C -0.140 174.643 174.700 0.137 0.000 0.949 7 T CA -0.210 61.921 62.100 0.052 0.000 1.101 7 T CB 0.582 69.512 68.868 0.103 0.000 0.905 7 T HN 0.302 nan 8.240 nan 0.000 0.516 8 E N 1.806 122.065 120.200 0.098 0.000 2.316 8 E HA 0.382 4.732 4.350 -0.000 0.000 0.275 8 E C -0.641 176.029 176.600 0.117 0.000 1.029 8 E CA -0.357 56.100 56.400 0.095 0.000 0.871 8 E CB 1.531 31.269 29.700 0.063 0.000 1.022 8 E HN 0.230 nan 8.360 nan 0.000 0.418 9 V N 3.999 123.979 119.914 0.110 0.000 2.823 9 V HA 0.393 4.513 4.120 -0.000 0.000 0.312 9 V C -1.014 175.142 176.094 0.102 0.000 1.072 9 V CA -0.680 61.676 62.300 0.093 0.000 0.937 9 V CB 2.197 34.039 31.823 0.032 0.000 1.013 9 V HN 0.375 nan 8.190 nan 0.000 0.430 10 V N 7.176 127.160 119.914 0.117 0.000 2.444 10 V HA 0.478 4.598 4.120 -0.000 0.000 0.294 10 V C -0.290 175.896 176.094 0.154 0.000 1.022 10 V CA -0.547 61.845 62.300 0.154 0.000 0.850 10 V CB 1.688 33.594 31.823 0.138 0.000 0.992 10 V HN 0.720 nan 8.190 nan 0.000 0.426 11 L N 6.000 127.356 121.223 0.221 0.000 2.265 11 L HA 0.496 4.836 4.340 -0.000 0.000 0.288 11 L C -0.498 176.487 176.870 0.191 0.000 1.058 11 L CA -0.420 54.532 54.840 0.186 0.000 0.809 11 L CB 1.146 43.355 42.059 0.250 0.000 1.179 11 L HN 0.452 nan 8.230 nan 0.000 0.429 12 L N 4.388 125.660 121.223 0.082 0.000 2.298 12 L HA 0.679 5.019 4.340 -0.000 0.000 0.284 12 L C -0.088 176.806 176.870 0.040 0.000 1.013 12 L CA -0.160 54.702 54.840 0.036 0.000 0.824 12 L CB 1.306 43.323 42.059 -0.069 0.000 1.221 12 L HN 0.618 nan 8.230 nan 0.000 0.418 13 A N 5.206 128.101 122.820 0.126 0.000 2.256 13 A HA 0.580 4.900 4.320 -0.000 0.000 0.317 13 A C -0.435 177.304 177.584 0.259 0.000 1.318 13 A CA -0.433 51.697 52.037 0.155 0.000 0.894 13 A CB 0.121 19.241 19.000 0.200 0.000 1.165 13 A HN 0.777 nan 8.150 nan 0.000 0.525 14 C N 2.254 121.672 119.300 0.196 0.000 2.330 14 C HA 0.907 5.367 4.460 -0.000 0.000 0.344 14 C C 1.014 176.122 174.990 0.197 0.000 1.273 14 C CA 0.636 59.777 59.018 0.206 0.000 1.879 14 C CB 0.314 28.128 27.740 0.124 0.000 2.376 14 C HN 1.175 nan 8.230 nan 0.000 0.534 15 G N 1.747 110.684 108.800 0.228 0.000 2.441 15 G HA2 0.404 4.364 3.960 -0.000 0.000 0.294 15 G HA3 0.404 4.364 3.960 -0.000 0.000 0.294 15 G C 0.171 174.995 174.900 -0.127 0.000 1.393 15 G CA -0.083 44.907 45.100 -0.184 0.000 0.796 15 G HN 0.466 nan 8.290 nan 0.000 0.494 16 S N -0.945 114.600 115.700 -0.258 0.000 2.439 16 S HA 0.169 4.639 4.470 -0.000 0.000 0.224 16 S C 0.691 175.329 174.600 0.064 0.000 1.029 16 S CA 0.470 58.666 58.200 -0.006 0.000 0.946 16 S CB -0.386 62.855 63.200 0.069 0.000 0.797 16 S HN 0.872 nan 8.310 nan 0.000 0.504 17 F N 1.837 121.731 119.950 -0.092 0.000 2.866 17 F HA -0.186 4.341 4.527 0.000 0.000 0.254 17 F C 0.377 176.181 175.800 0.007 0.000 1.009 17 F CA 0.071 57.961 58.000 -0.185 0.000 0.907 17 F CB -1.997 36.877 39.000 -0.210 0.000 0.859 17 F HN 0.176 nan 8.300 nan 0.000 0.842 18 N N 1.816 120.593 118.700 0.128 0.000 2.914 18 N HA 0.329 5.069 4.740 -0.000 0.000 0.304 18 N C -2.722 172.829 175.510 0.067 0.000 1.727 18 N CA -1.924 51.248 53.050 0.205 0.000 0.986 18 N CB 0.887 39.486 38.487 0.187 0.000 1.297 18 N HN 0.095 nan 8.380 nan 0.000 0.490 19 P HA 0.290 nan 4.420 nan 0.000 0.287 19 P C 0.049 177.475 177.300 0.210 0.000 1.290 19 P CA -0.744 62.475 63.100 0.200 0.000 0.889 19 P CB 1.938 33.769 31.700 0.218 0.000 1.190 20 I N 1.137 121.843 120.570 0.228 0.000 2.892 20 I HA 0.120 4.290 4.170 -0.000 0.000 0.287 20 I C 0.378 176.714 176.117 0.365 0.000 1.205 20 I CA 0.923 62.401 61.300 0.297 0.000 1.409 20 I CB 0.676 38.778 38.000 0.171 0.000 1.367 20 I HN 0.552 nan 8.210 nan 0.000 0.597 21 T N 2.136 117.015 114.554 0.541 0.000 2.838 21 T HA 0.323 4.673 4.350 -0.000 0.000 0.292 21 T C 0.654 175.464 174.700 0.182 0.000 1.113 21 T CA -0.816 61.431 62.100 0.245 0.000 1.008 21 T CB 1.204 70.148 68.868 0.127 0.000 1.259 21 T HN 0.586 nan 8.240 nan 0.000 0.520 22 N N 0.098 118.863 118.700 0.108 0.000 2.430 22 N HA -0.069 4.671 4.740 -0.000 0.000 0.186 22 N C 1.519 177.080 175.510 0.085 0.000 1.032 22 N CA 0.817 53.925 53.050 0.096 0.000 0.893 22 N CB -0.475 38.061 38.487 0.083 0.000 0.957 22 N HN 0.553 nan 8.380 nan 0.000 0.442 23 M N 0.062 119.678 119.600 0.028 0.000 2.193 23 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 23 M C 1.385 177.688 176.300 0.006 0.000 1.071 23 M CA 1.455 56.733 55.300 -0.037 0.000 1.140 23 M CB -0.472 32.038 32.600 -0.149 0.000 1.369 23 M HN 0.197 nan 8.290 nan 0.000 0.423 24 H N 0.552 119.712 119.070 0.151 0.000 2.352 24 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 24 H C 2.218 177.740 175.328 0.323 0.000 1.097 24 H CA 1.685 57.887 56.048 0.257 0.000 1.311 24 H CB -0.516 29.492 29.762 0.409 0.000 1.377 24 H HN 0.413 nan 8.280 nan 0.000 0.504 25 L N 0.180 121.613 121.223 0.351 0.000 2.093 25 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 25 L C 2.780 179.814 176.870 0.274 0.000 1.085 25 L CA 0.741 55.734 54.840 0.256 0.000 0.755 25 L CB -0.257 41.873 42.059 0.118 0.000 0.904 25 L HN 0.068 nan 8.230 nan 0.000 0.435 26 R N 0.542 121.165 120.500 0.204 0.000 2.120 26 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 26 R C 2.043 178.450 176.300 0.180 0.000 1.123 26 R CA 1.326 57.527 56.100 0.168 0.000 0.975 26 R CB -0.741 29.620 30.300 0.103 0.000 0.866 26 R HN 0.109 nan 8.270 nan 0.000 0.446 27 L N -0.436 120.890 121.223 0.171 0.000 1.990 27 L HA -0.132 4.207 4.340 -0.000 0.000 0.213 27 L C 1.975 178.913 176.870 0.114 0.000 1.072 27 L CA 1.850 56.739 54.840 0.081 0.000 0.755 27 L CB -0.826 41.248 42.059 0.025 0.000 0.889 27 L HN 0.156 nan 8.230 nan 0.000 0.432 28 F N -0.273 119.779 119.950 0.170 0.000 2.126 28 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 28 F C 2.535 178.615 175.800 0.466 0.000 1.096 28 F CA 1.378 59.552 58.000 0.289 0.000 1.255 28 F CB -0.436 38.611 39.000 0.079 0.000 0.997 28 F HN 0.153 nan 8.300 nan 0.000 0.479 29 E N 0.314 120.840 120.200 0.542 0.000 2.077 29 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 29 E C 2.512 179.265 176.600 0.255 0.000 0.989 29 E CA 0.949 57.606 56.400 0.429 0.000 0.800 29 E CB -0.753 29.127 29.700 0.300 0.000 0.746 29 E HN 0.412 nan 8.360 nan 0.000 0.452 30 L N 0.512 121.851 121.223 0.193 0.000 1.994 30 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 30 L C 2.577 179.517 176.870 0.117 0.000 1.071 30 L CA 1.325 56.239 54.840 0.124 0.000 0.745 30 L CB -0.541 41.558 42.059 0.066 0.000 0.892 30 L HN 0.085 nan 8.230 nan 0.000 0.431 31 A N 0.043 122.921 122.820 0.096 0.000 1.883 31 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 31 A C 2.349 179.992 177.584 0.098 0.000 1.186 31 A CA 2.297 54.375 52.037 0.068 0.000 0.624 31 A CB -0.567 18.442 19.000 0.015 0.000 0.822 31 A HN 0.389 nan 8.150 nan 0.000 0.444 32 K N -0.517 119.928 120.400 0.074 0.000 2.009 32 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 32 K C 1.549 178.107 176.600 -0.071 0.000 1.049 32 K CA 1.981 58.204 56.287 -0.107 0.000 0.929 32 K CB -0.346 31.888 32.500 -0.443 0.000 0.714 32 K HN 0.348 nan 8.250 nan 0.000 0.440 33 D N -0.533 119.863 120.400 -0.007 0.000 2.133 33 D HA -0.196 4.444 4.640 -0.000 0.000 0.195 33 D C 1.626 177.946 176.300 0.032 0.000 0.997 33 D CA 1.241 55.246 54.000 0.008 0.000 0.840 33 D CB -0.246 40.588 40.800 0.057 0.000 0.947 33 D HN 0.350 nan 8.370 nan 0.000 0.452 34 Y N 0.547 120.832 120.300 -0.026 0.000 2.089 34 Y HA -0.222 4.328 4.550 -0.000 0.000 0.282 34 Y C 2.133 178.004 175.900 -0.047 0.000 1.139 34 Y CA 1.490 59.576 58.100 -0.023 0.000 1.123 34 Y CB -0.150 38.294 38.460 -0.027 0.000 0.980 34 Y HN -0.147 nan 8.280 nan 0.000 0.493 35 M N 0.538 120.149 119.600 0.018 0.000 2.117 35 M HA -0.230 4.249 4.480 -0.000 0.000 0.262 35 M C 1.742 178.002 176.300 -0.067 0.000 1.065 35 M CA 1.489 56.717 55.300 -0.119 0.000 1.114 35 M CB -1.436 31.059 32.600 -0.175 0.000 1.361 35 M HN 0.368 nan 8.290 nan 0.000 0.408 36 N N 0.572 119.229 118.700 -0.071 0.000 2.188 36 N HA -0.071 4.669 4.740 -0.000 0.000 0.184 36 N C 1.865 177.329 175.510 -0.078 0.000 1.018 36 N CA 1.581 54.597 53.050 -0.057 0.000 0.858 36 N CB -0.842 37.593 38.487 -0.085 0.000 0.989 36 N HN 0.472 nan 8.380 nan 0.000 0.426 37 G N 0.483 109.211 108.800 -0.121 0.000 2.469 37 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 37 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 37 G C 1.619 176.423 174.900 -0.160 0.000 1.150 37 G CA 2.024 47.043 45.100 -0.136 0.000 0.763 37 G HN 0.501 nan 8.290 nan 0.000 0.561 38 T N -1.800 112.618 114.554 -0.227 0.000 2.737 38 T HA 0.158 4.508 4.350 -0.000 0.000 0.269 38 T C 2.215 176.854 174.700 -0.103 0.000 1.040 38 T CA 1.782 63.779 62.100 -0.171 0.000 1.142 38 T CB -0.515 68.287 68.868 -0.110 0.000 0.861 38 T HN 1.560 nan 8.240 nan 0.000 0.456 39 G N 2.038 110.790 108.800 -0.081 0.000 2.232 39 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.226 39 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.226 39 G C 0.988 175.818 174.900 -0.117 0.000 0.996 39 G CA 0.221 45.272 45.100 -0.081 0.000 0.626 39 G HN 0.803 nan 8.290 nan 0.000 0.509 40 R N -0.627 119.757 120.500 -0.193 0.000 2.359 40 R HA 0.582 4.922 4.340 -0.000 0.000 0.231 40 R C 0.180 176.141 176.300 -0.565 0.000 0.913 40 R CA 0.024 55.892 56.100 -0.386 0.000 1.075 40 R CB 0.025 30.018 30.300 -0.513 0.000 1.087 40 R HN 0.416 nan 8.270 nan 0.000 0.515 41 Y N -0.718 119.537 120.300 -0.074 0.000 2.615 41 Y HA 0.453 5.003 4.550 -0.000 0.000 0.341 41 Y C -0.310 175.551 175.900 -0.066 0.000 1.089 41 Y CA -1.227 56.835 58.100 -0.063 0.000 1.049 41 Y CB 2.642 41.058 38.460 -0.073 0.000 1.296 41 Y HN -0.238 nan 8.280 nan 0.000 0.470 42 T N 1.645 116.288 114.554 0.149 0.000 3.066 42 T HA 0.321 4.671 4.350 -0.000 0.000 0.318 42 T C -1.211 173.509 174.700 0.033 0.000 0.979 42 T CA -0.628 61.500 62.100 0.047 0.000 1.025 42 T CB 0.581 69.463 68.868 0.023 0.000 1.002 42 T HN 0.350 nan 8.240 nan 0.000 0.453 43 V N 4.628 124.524 119.914 -0.031 0.000 2.446 43 V HA 0.079 4.199 4.120 -0.000 0.000 0.276 43 V C 1.660 177.734 176.094 -0.034 0.000 1.030 43 V CA 0.086 62.355 62.300 -0.051 0.000 1.033 43 V CB 0.521 32.235 31.823 -0.182 0.000 0.993 43 V HN 0.847 nan 8.190 nan 0.000 0.477 44 V N 1.664 121.616 119.914 0.063 0.000 3.307 44 V HA 0.421 4.541 4.120 -0.000 0.000 0.253 44 V C 0.587 176.799 176.094 0.196 0.000 1.149 44 V CA 0.675 63.031 62.300 0.094 0.000 1.112 44 V CB -0.163 31.710 31.823 0.084 0.000 0.777 44 V HN 0.771 nan 8.190 nan 0.000 0.464 45 K N -0.614 119.963 120.400 0.296 0.000 2.610 45 K HA 0.585 4.905 4.320 -0.000 0.000 0.278 45 K C -0.948 175.938 176.600 0.476 0.000 0.964 45 K CA -0.052 56.462 56.287 0.379 0.000 0.859 45 K CB 2.073 34.691 32.500 0.196 0.000 1.434 45 K HN 0.344 nan 8.250 nan 0.000 0.410 46 G N 2.859 111.843 108.800 0.306 0.000 2.530 46 G HA2 0.675 4.635 3.960 -0.000 0.000 0.316 46 G HA3 0.675 4.635 3.960 -0.000 0.000 0.316 46 G C -1.011 173.822 174.900 -0.112 0.000 1.298 46 G CA -0.591 44.598 45.100 0.148 0.000 0.948 46 G HN 0.417 nan 8.290 nan 0.000 0.486 47 I N 2.383 123.001 120.570 0.080 0.000 2.436 47 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 47 I C -0.429 175.691 176.117 0.004 0.000 1.010 47 I CA -0.662 60.609 61.300 -0.047 0.000 1.098 47 I CB 2.196 40.173 38.000 -0.038 0.000 1.266 47 I HN 0.204 nan 8.210 nan 0.000 0.434 48 I N 4.686 125.139 120.570 -0.194 0.000 2.359 48 I HA 0.275 4.445 4.170 -0.000 0.000 0.294 48 I C 0.189 176.182 176.117 -0.206 0.000 0.987 48 I CA -0.181 60.969 61.300 -0.250 0.000 1.225 48 I CB 1.795 39.444 38.000 -0.585 0.000 1.366 48 I HN 0.499 nan 8.210 nan 0.000 0.466 49 S N 7.896 123.531 115.700 -0.108 0.000 2.524 49 S HA 0.474 4.944 4.470 -0.000 0.000 0.227 49 S C -2.646 172.001 174.600 0.080 0.000 1.304 49 S CA -1.428 56.767 58.200 -0.008 0.000 1.185 49 S CB 0.849 64.079 63.200 0.050 0.000 1.104 49 S HN 0.199 nan 8.310 nan 0.000 0.475 50 P HA 0.051 nan 4.420 nan 0.000 0.268 50 P C -0.061 177.311 177.300 0.119 0.000 1.205 50 P CA -0.230 62.976 63.100 0.177 0.000 0.771 50 P CB 0.637 32.383 31.700 0.078 0.000 0.858 51 V N 3.771 123.761 119.914 0.127 0.000 2.924 51 V HA 0.399 4.519 4.120 -0.000 0.000 0.305 51 V C 0.822 176.964 176.094 0.080 0.000 1.073 51 V CA 0.245 62.577 62.300 0.053 0.000 1.098 51 V CB 0.511 32.300 31.823 -0.057 0.000 1.000 51 V HN 0.707 nan 8.190 nan 0.000 0.484 52 G N 3.340 112.183 108.800 0.072 0.000 2.527 52 G HA2 0.136 4.095 3.960 -0.000 0.000 0.248 52 G HA3 0.136 4.095 3.960 -0.000 0.000 0.248 52 G C 0.468 175.456 174.900 0.146 0.000 1.231 52 G CA -0.091 45.047 45.100 0.064 0.000 0.838 52 G HN 0.848 nan 8.290 nan 0.000 0.570 53 D N 1.318 121.781 120.400 0.105 0.000 2.309 53 D HA -0.119 4.521 4.640 -0.000 0.000 0.212 53 D C 2.409 178.779 176.300 0.118 0.000 0.968 53 D CA 1.129 55.197 54.000 0.112 0.000 0.882 53 D CB 0.086 40.929 40.800 0.073 0.000 0.918 53 D HN 0.425 nan 8.370 nan 0.000 0.503 54 A N 0.194 123.095 122.820 0.135 0.000 2.216 54 A HA -0.185 4.135 4.320 -0.000 0.000 0.214 54 A C 1.840 179.533 177.584 0.182 0.000 1.160 54 A CA 0.345 52.466 52.037 0.139 0.000 0.725 54 A CB -0.616 18.473 19.000 0.147 0.000 0.784 54 A HN 0.211 nan 8.150 nan 0.000 0.472 55 Y N 0.449 120.772 120.300 0.039 0.000 2.181 55 Y HA -0.156 4.394 4.550 0.000 0.000 0.288 55 Y C 0.685 176.460 175.900 -0.208 0.000 1.146 55 Y CA 1.908 59.903 58.100 -0.175 0.000 1.164 55 Y CB 0.177 38.592 38.460 -0.076 0.000 0.982 55 Y HN 0.397 nan 8.280 nan 0.000 0.515 56 K N 0.411 120.746 120.400 -0.108 0.000 3.251 56 K HA -0.239 4.080 4.320 -0.000 0.000 0.282 56 K C -0.107 176.307 176.600 -0.311 0.000 1.201 56 K CA 0.814 56.990 56.287 -0.185 0.000 0.827 56 K CB -1.917 30.473 32.500 -0.183 0.000 1.286 56 K HN 0.496 nan 8.250 nan 0.000 0.503 57 K N 2.070 122.246 120.400 -0.374 0.000 2.298 57 K HA 0.111 4.431 4.320 -0.000 0.000 0.280 57 K C 0.356 176.862 176.600 -0.156 0.000 1.032 57 K CA -0.220 55.842 56.287 -0.376 0.000 0.958 57 K CB 0.607 32.916 32.500 -0.318 0.000 0.978 57 K HN 0.121 nan 8.250 nan 0.000 0.472 58 K N 2.307 122.623 120.400 -0.139 0.000 2.484 58 K HA -0.067 4.253 4.320 -0.000 0.000 0.280 58 K C 0.594 177.180 176.600 -0.023 0.000 1.013 58 K CA 1.334 57.578 56.287 -0.072 0.000 1.029 58 K CB 0.044 32.504 32.500 -0.068 0.000 0.902 58 K HN 0.845 nan 8.250 nan 0.000 0.481 59 G N 2.916 111.721 108.800 0.008 0.000 2.184 59 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.264 59 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.264 59 G C -0.194 174.770 174.900 0.106 0.000 0.975 59 G CA 0.230 45.364 45.100 0.056 0.000 0.642 59 G HN 0.568 nan 8.290 nan 0.000 0.536 60 L N 2.375 123.645 121.223 0.079 0.000 2.418 60 L HA 0.599 4.939 4.340 -0.000 0.000 0.274 60 L C 1.108 178.053 176.870 0.125 0.000 1.135 60 L CA -0.651 54.261 54.840 0.120 0.000 0.870 60 L CB 0.110 42.227 42.059 0.096 0.000 1.154 60 L HN 0.402 nan 8.230 nan 0.000 0.462 61 I N 3.504 124.173 120.570 0.165 0.000 3.468 61 I HA 0.544 4.714 4.170 -0.000 0.000 0.299 61 I C -2.126 174.074 176.117 0.138 0.000 1.141 61 I CA -2.503 58.863 61.300 0.109 0.000 0.950 61 I CB 0.116 38.116 38.000 -0.000 0.000 1.522 61 I HN 0.451 nan 8.210 nan 0.000 0.699 62 P HA 0.063 nan 4.420 nan 0.000 0.267 62 P C 0.165 177.566 177.300 0.168 0.000 1.205 62 P CA 0.166 63.354 63.100 0.147 0.000 0.765 62 P CB 1.116 32.891 31.700 0.124 0.000 0.828 63 A N 3.595 126.488 122.820 0.123 0.000 1.997 63 A HA -0.275 4.044 4.320 -0.000 0.000 0.221 63 A C 2.001 179.626 177.584 0.069 0.000 1.172 63 A CA 1.655 53.749 52.037 0.095 0.000 0.645 63 A CB -1.908 17.124 19.000 0.053 0.000 0.813 63 A HN 0.692 nan 8.150 nan 0.000 0.454 64 Y N -0.322 119.945 120.300 -0.055 0.000 2.165 64 Y HA -0.334 4.216 4.550 -0.000 0.000 0.286 64 Y C 2.387 178.212 175.900 -0.126 0.000 1.155 64 Y CA 2.496 60.517 58.100 -0.131 0.000 1.164 64 Y CB -0.317 38.009 38.460 -0.222 0.000 0.978 64 Y HN 0.566 nan 8.280 nan 0.000 0.513 65 H N -0.858 118.399 119.070 0.312 0.000 2.395 65 H HA -0.020 4.536 4.556 -0.000 0.000 0.299 65 H C 2.265 177.647 175.328 0.091 0.000 1.070 65 H CA 1.317 57.521 56.048 0.260 0.000 1.356 65 H CB 0.043 29.954 29.762 0.248 0.000 1.401 65 H HN 0.240 nan 8.280 nan 0.000 0.524 66 R N 0.093 120.716 120.500 0.205 0.000 2.096 66 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 66 R C 2.205 178.504 176.300 -0.002 0.000 1.127 66 R CA 1.277 57.458 56.100 0.136 0.000 0.968 66 R CB -0.298 30.105 30.300 0.171 0.000 0.861 66 R HN 0.159 nan 8.270 nan 0.000 0.440 67 V N 1.601 121.471 119.914 -0.074 0.000 2.307 67 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 67 V C 2.373 178.333 176.094 -0.223 0.000 1.045 67 V CA 1.478 63.676 62.300 -0.171 0.000 1.024 67 V CB -0.414 31.272 31.823 -0.228 0.000 0.651 67 V HN 0.217 nan 8.190 nan 0.000 0.449 68 I N -0.347 120.061 120.570 -0.270 0.000 2.163 68 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 68 I C 2.501 178.411 176.117 -0.345 0.000 1.085 68 I CA 2.043 63.137 61.300 -0.343 0.000 1.347 68 I CB -1.057 36.689 38.000 -0.423 0.000 1.044 68 I HN 0.322 nan 8.210 nan 0.000 0.408 69 M N 0.370 119.799 119.600 -0.285 0.000 2.086 69 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 69 M C 2.530 178.745 176.300 -0.143 0.000 1.067 69 M CA 2.106 57.295 55.300 -0.185 0.000 1.116 69 M CB -0.584 32.011 32.600 -0.007 0.000 1.348 69 M HN 0.256 nan 8.290 nan 0.000 0.407 70 A N 0.518 123.244 122.820 -0.156 0.000 1.908 70 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 70 A C 1.962 179.412 177.584 -0.223 0.000 1.181 70 A CA 1.837 53.743 52.037 -0.218 0.000 0.627 70 A CB -0.750 18.068 19.000 -0.304 0.000 0.818 70 A HN 0.563 nan 8.150 nan 0.000 0.445 71 E N -0.238 119.834 120.200 -0.213 0.000 2.077 71 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 71 E C 1.992 178.494 176.600 -0.165 0.000 0.989 71 E CA 1.193 57.477 56.400 -0.194 0.000 0.800 71 E CB -0.332 29.255 29.700 -0.189 0.000 0.746 71 E HN 0.652 nan 8.360 nan 0.000 0.452 72 L N 0.651 121.777 121.223 -0.162 0.000 2.093 72 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 72 L C 2.578 179.391 176.870 -0.095 0.000 1.085 72 L CA 0.946 55.715 54.840 -0.118 0.000 0.755 72 L CB -0.404 41.582 42.059 -0.122 0.000 0.904 72 L HN 0.102 nan 8.230 nan 0.000 0.435 73 A N -0.252 122.505 122.820 -0.105 0.000 2.015 73 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 73 A C 2.208 179.718 177.584 -0.123 0.000 1.163 73 A CA 1.970 53.955 52.037 -0.086 0.000 0.646 73 A CB -0.674 18.282 19.000 -0.072 0.000 0.806 73 A HN 0.501 nan 8.150 nan 0.000 0.448 74 T N -3.406 111.045 114.554 -0.171 0.000 3.054 74 T HA 0.184 4.534 4.350 -0.000 0.000 0.255 74 T C 1.470 176.073 174.700 -0.162 0.000 1.035 74 T CA 0.565 62.538 62.100 -0.212 0.000 0.941 74 T CB 0.132 68.816 68.868 -0.307 0.000 1.026 74 T HN 0.458 nan 8.240 nan 0.000 0.533 75 K N 2.121 122.449 120.400 -0.120 0.000 2.089 75 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 75 K C 1.347 177.906 176.600 -0.069 0.000 1.048 75 K CA 2.025 58.259 56.287 -0.088 0.000 0.926 75 K CB -0.296 32.165 32.500 -0.065 0.000 0.714 75 K HN 0.459 nan 8.250 nan 0.000 0.448 76 N N -0.000 118.663 118.700 -0.061 0.000 2.336 76 N HA -0.022 4.718 4.740 -0.000 0.000 0.189 76 N C -0.539 174.947 175.510 -0.040 0.000 1.113 76 N CA -0.310 52.719 53.050 -0.036 0.000 0.858 76 N CB 0.729 39.207 38.487 -0.015 0.000 0.970 76 N HN 0.011 nan 8.380 nan 0.000 0.471 77 S N 0.512 116.158 115.700 -0.091 0.000 2.523 77 S HA 0.150 4.619 4.470 -0.000 0.000 0.275 77 S C 1.000 175.549 174.600 -0.084 0.000 1.281 77 S CA -0.673 57.456 58.200 -0.118 0.000 1.050 77 S CB 0.745 63.773 63.200 -0.286 0.000 0.937 77 S HN 0.047 nan 8.310 nan 0.000 0.492 78 K N 4.605 125.019 120.400 0.024 0.000 2.001 78 K HA 0.023 4.342 4.320 -0.000 0.000 0.208 78 K C 1.720 178.391 176.600 0.120 0.000 1.048 78 K CA 1.445 57.788 56.287 0.093 0.000 0.932 78 K CB -0.340 32.264 32.500 0.174 0.000 0.715 78 K HN 0.891 nan 8.250 nan 0.000 0.437 79 W N 0.604 121.886 121.300 -0.031 0.000 3.114 79 W HA 0.383 5.043 4.660 -0.000 0.000 0.279 79 W C -0.571 175.907 176.519 -0.068 0.000 1.277 79 W CA -0.338 56.989 57.345 -0.030 0.000 1.630 79 W CB -0.279 29.181 29.460 0.001 0.000 1.087 79 W HN -0.277 nan 8.180 nan 0.000 0.637 80 V N 3.364 122.758 119.914 -0.867 0.000 2.532 80 V HA 0.369 4.489 4.120 -0.000 0.000 0.295 80 V C -0.085 175.679 176.094 -0.551 0.000 1.041 80 V CA -0.466 61.270 62.300 -0.941 0.000 0.926 80 V CB 1.356 32.347 31.823 -1.387 0.000 0.992 80 V HN 0.146 nan 8.190 nan 0.000 0.457 81 E N 2.835 122.766 120.200 -0.448 0.000 2.459 81 E HA 0.788 5.138 4.350 -0.000 0.000 0.275 81 E C -1.866 174.559 176.600 -0.291 0.000 0.987 81 E CA -0.993 55.227 56.400 -0.301 0.000 0.828 81 E CB 2.217 31.812 29.700 -0.175 0.000 1.428 81 E HN 0.235 nan 8.360 nan 0.000 0.457 82 V N 0.488 120.272 119.914 -0.217 0.000 2.547 82 V HA 0.396 4.516 4.120 -0.000 0.000 0.299 82 V C -0.999 175.041 176.094 -0.090 0.000 1.040 82 V CA -0.550 61.635 62.300 -0.193 0.000 0.913 82 V CB 1.484 33.181 31.823 -0.210 0.000 0.992 82 V HN 0.798 nan 8.190 nan 0.000 0.449 83 D N 1.625 122.004 120.400 -0.035 0.000 2.502 83 D HA 0.429 5.069 4.640 -0.000 0.000 0.249 83 D C 0.783 177.128 176.300 0.074 0.000 1.092 83 D CA -0.166 53.883 54.000 0.081 0.000 0.839 83 D CB 2.063 43.020 40.800 0.261 0.000 1.264 83 D HN 0.661 nan 8.370 nan 0.000 0.511 84 T N 0.673 115.264 114.554 0.062 0.000 3.122 84 T HA 0.018 4.368 4.350 -0.000 0.000 0.250 84 T C 1.418 176.136 174.700 0.029 0.000 1.067 84 T CA -0.486 61.622 62.100 0.013 0.000 0.966 84 T CB -0.395 68.447 68.868 -0.043 0.000 1.002 84 T HN 0.577 nan 8.240 nan 0.000 0.542 85 W N 2.510 123.785 121.300 -0.041 0.000 2.333 85 W HA -0.119 4.541 4.660 -0.000 0.000 0.316 85 W C 2.086 178.521 176.519 -0.140 0.000 1.215 85 W CA 1.721 58.999 57.345 -0.111 0.000 1.278 85 W CB -0.273 29.058 29.460 -0.214 0.000 1.154 85 W HN 0.419 nan 8.180 nan 0.000 0.486 86 E N -0.089 120.002 120.200 -0.181 0.000 2.051 86 E HA -0.271 4.079 4.350 -0.000 0.000 0.192 86 E C 2.349 178.741 176.600 -0.346 0.000 0.991 86 E CA 2.309 58.478 56.400 -0.385 0.000 0.799 86 E CB -0.455 29.221 29.700 -0.041 0.000 0.748 86 E HN 0.307 nan 8.360 nan 0.000 0.449 87 S N 0.478 116.070 115.700 -0.180 0.000 2.382 87 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 87 S C 1.929 176.433 174.600 -0.159 0.000 1.027 87 S CA 0.955 59.084 58.200 -0.120 0.000 0.991 87 S CB -0.487 62.675 63.200 -0.063 0.000 0.823 87 S HN 0.343 nan 8.310 nan 0.000 0.469 88 L N 0.995 122.084 121.223 -0.223 0.000 2.610 88 L HA 0.168 4.508 4.340 -0.000 0.000 0.232 88 L C 0.869 177.568 176.870 -0.285 0.000 1.149 88 L CA 0.103 54.819 54.840 -0.207 0.000 0.872 88 L CB -0.377 41.574 42.059 -0.181 0.000 0.992 88 L HN 0.293 nan 8.230 nan 0.000 0.447 89 Q N 0.512 120.074 119.800 -0.397 0.000 2.293 89 Q HA 0.091 4.431 4.340 -0.000 0.000 0.251 89 Q C 0.803 176.673 176.000 -0.216 0.000 0.930 89 Q CA 0.164 55.719 55.803 -0.414 0.000 0.893 89 Q CB 1.578 29.948 28.738 -0.614 0.000 1.215 89 Q HN 0.221 nan 8.270 nan 0.000 0.425 90 K N 0.997 121.301 120.400 -0.159 0.000 2.062 90 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 90 K C 0.282 176.853 176.600 -0.048 0.000 1.051 90 K CA 0.825 57.063 56.287 -0.080 0.000 0.941 90 K CB 0.346 32.812 32.500 -0.058 0.000 0.719 90 K HN 0.446 nan 8.250 nan 0.000 0.440 91 E N 0.008 120.166 120.200 -0.069 0.000 2.248 91 E HA 0.048 4.398 4.350 -0.000 0.000 0.272 91 E C -1.112 175.480 176.600 -0.014 0.000 1.008 91 E CA -0.688 55.705 56.400 -0.012 0.000 0.856 91 E CB 0.797 30.486 29.700 -0.019 0.000 1.120 91 E HN 0.062 nan 8.360 nan 0.000 0.397 92 W N 2.726 123.993 121.300 -0.055 0.000 2.303 92 W HA 0.145 4.805 4.660 0.000 0.000 0.318 92 W C -0.353 176.126 176.519 -0.067 0.000 1.362 92 W CA -0.166 57.147 57.345 -0.052 0.000 1.234 92 W CB 0.437 29.905 29.460 0.014 0.000 1.248 92 W HN 0.071 nan 8.180 nan 0.000 0.546 93 K N 4.858 124.598 120.400 -1.099 0.000 2.213 93 K HA 0.204 4.523 4.320 -0.000 0.000 0.270 93 K C -0.391 175.339 176.600 -1.449 0.000 1.002 93 K CA -0.526 55.161 56.287 -0.999 0.000 0.868 93 K CB 0.943 33.145 32.500 -0.497 0.000 1.093 93 K HN 0.439 nan 8.250 nan 0.000 0.454 94 E N 0.410 119.911 120.200 -1.165 0.000 2.436 94 E HA -0.028 4.322 4.350 -0.000 0.000 0.262 94 E C 0.628 177.018 176.600 -0.350 0.000 1.063 94 E CA 0.574 56.511 56.400 -0.772 0.000 0.944 94 E CB 0.415 29.924 29.700 -0.319 0.000 0.950 94 E HN 0.523 nan 8.360 nan 0.000 0.444 95 T N 2.094 116.576 114.554 -0.119 0.000 2.881 95 T HA -0.157 4.193 4.350 -0.000 0.000 0.270 95 T C 1.586 176.297 174.700 0.018 0.000 1.068 95 T CA 0.558 62.680 62.100 0.036 0.000 1.131 95 T CB -0.090 68.941 68.868 0.272 0.000 0.871 95 T HN 0.281 nan 8.240 nan 0.000 0.479 96 L N 1.711 122.951 121.223 0.029 0.000 1.989 96 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 96 L C 2.119 178.936 176.870 -0.090 0.000 1.071 96 L CA 1.838 56.651 54.840 -0.046 0.000 0.749 96 L CB -0.642 41.434 42.059 0.028 0.000 0.890 96 L HN 0.097 nan 8.230 nan 0.000 0.431 97 K N -1.095 119.277 120.400 -0.046 0.000 2.103 97 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 97 K C 1.879 178.516 176.600 0.061 0.000 1.048 97 K CA 1.526 57.814 56.287 0.000 0.000 0.930 97 K CB -0.333 32.161 32.500 -0.011 0.000 0.716 97 K HN 0.319 nan 8.250 nan 0.000 0.444 98 V N 1.702 121.658 119.914 0.069 0.000 2.427 98 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 98 V C 2.192 178.399 176.094 0.189 0.000 1.051 98 V CA 1.370 63.796 62.300 0.210 0.000 1.048 98 V CB -0.450 31.473 31.823 0.166 0.000 0.666 98 V HN 0.247 nan 8.190 nan 0.000 0.456 99 L N -0.244 120.956 121.223 -0.039 0.000 1.994 99 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 99 L C 2.780 179.573 176.870 -0.128 0.000 1.071 99 L CA 1.968 56.676 54.840 -0.220 0.000 0.745 99 L CB -0.564 41.044 42.059 -0.751 0.000 0.892 99 L HN 0.255 nan 8.230 nan 0.000 0.431 100 R N -0.488 119.933 120.500 -0.132 0.000 2.094 100 R HA -0.296 4.044 4.340 -0.000 0.000 0.239 100 R C 2.439 178.753 176.300 0.024 0.000 1.137 100 R CA 2.285 58.430 56.100 0.074 0.000 0.943 100 R CB -0.512 29.833 30.300 0.075 0.000 0.850 100 R HN 0.400 nan 8.270 nan 0.000 0.433 101 H N -0.394 118.580 119.070 -0.160 0.000 2.321 101 H HA -0.193 4.363 4.556 -0.000 0.000 0.295 101 H C 1.863 176.960 175.328 -0.385 0.000 1.102 101 H CA 2.461 58.262 56.048 -0.411 0.000 1.266 101 H CB -0.236 29.026 29.762 -0.833 0.000 1.363 101 H HN 0.406 nan 8.280 nan 0.000 0.492 102 H N -1.103 117.880 119.070 -0.144 0.000 2.495 102 H HA -0.071 4.485 4.556 -0.000 0.000 0.287 102 H C 2.069 177.348 175.328 -0.082 0.000 1.033 102 H CA 1.189 57.165 56.048 -0.120 0.000 1.307 102 H CB 0.265 30.042 29.762 0.026 0.000 1.401 102 H HN 0.456 nan 8.280 nan 0.000 0.555 103 Q N 1.441 121.290 119.800 0.082 0.000 2.008 103 Q HA -0.092 4.248 4.340 -0.000 0.000 0.196 103 Q C 2.020 178.009 176.000 -0.017 0.000 0.973 103 Q CA 1.367 57.230 55.803 0.101 0.000 0.826 103 Q CB 0.066 28.945 28.738 0.236 0.000 0.894 103 Q HN 0.452 nan 8.270 nan 0.000 0.439 104 E N 0.466 120.621 120.200 -0.075 0.000 2.130 104 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 104 E C 1.890 178.373 176.600 -0.195 0.000 0.998 104 E CA 1.314 57.635 56.400 -0.130 0.000 0.806 104 E CB -0.217 29.385 29.700 -0.163 0.000 0.738 104 E HN 0.318 nan 8.360 nan 0.000 0.459 105 K N 1.358 121.568 120.400 -0.317 0.000 2.009 105 K HA -0.160 4.159 4.320 -0.000 0.000 0.210 105 K C 2.093 178.599 176.600 -0.157 0.000 1.049 105 K CA 1.168 57.261 56.287 -0.322 0.000 0.929 105 K CB -0.193 32.023 32.500 -0.473 0.000 0.714 105 K HN 0.100 nan 8.250 nan 0.000 0.440 106 L N 1.038 122.206 121.223 -0.092 0.000 2.551 106 L HA -0.145 4.195 4.340 -0.000 0.000 0.230 106 L C 1.130 177.981 176.870 -0.031 0.000 1.163 106 L CA 1.029 55.849 54.840 -0.033 0.000 0.826 106 L CB -0.242 41.826 42.059 0.014 0.000 0.943 106 L HN 0.299 nan 8.230 nan 0.000 0.452 107 E N -0.444 119.726 120.200 -0.050 0.000 2.465 107 E HA 0.256 4.606 4.350 -0.000 0.000 0.195 107 E C 0.527 177.099 176.600 -0.046 0.000 1.028 107 E CA -0.232 56.145 56.400 -0.039 0.000 0.899 107 E CB 0.505 30.182 29.700 -0.037 0.000 1.032 107 E HN 0.403 nan 8.360 nan 0.000 0.468 149 P HA 0.223 nan 4.420 nan 0.000 0.266 149 P C -0.572 176.774 177.300 0.076 0.000 1.195 149 P CA 0.016 63.155 63.100 0.066 0.000 0.768 149 P CB 0.478 32.221 31.700 0.071 0.000 0.838 150 K N 1.120 121.576 120.400 0.093 0.000 2.172 150 K HA 0.398 4.718 4.320 -0.000 0.000 0.276 150 K C -0.662 176.014 176.600 0.127 0.000 1.013 150 K CA -0.856 55.493 56.287 0.103 0.000 0.913 150 K CB 1.599 34.163 32.500 0.107 0.000 1.055 150 K HN 0.163 nan 8.250 nan 0.000 0.461 151 V N 4.763 124.779 119.914 0.169 0.000 2.383 151 V HA 0.215 4.335 4.120 -0.000 0.000 0.275 151 V C -0.866 175.356 176.094 0.214 0.000 1.036 151 V CA -0.364 62.048 62.300 0.187 0.000 0.889 151 V CB 0.683 32.632 31.823 0.209 0.000 0.985 151 V HN 0.582 nan 8.190 nan 0.000 0.459 152 K N 5.768 126.253 120.400 0.141 0.000 2.259 152 K HA 0.465 4.785 4.320 -0.000 0.000 0.252 152 K C -0.831 175.816 176.600 0.078 0.000 0.936 152 K CA -0.958 55.403 56.287 0.125 0.000 0.810 152 K CB 2.262 34.807 32.500 0.076 0.000 1.143 152 K HN 0.590 nan 8.250 nan 0.000 0.427 153 L N 3.235 124.503 121.223 0.074 0.000 2.361 153 L HA 0.227 4.567 4.340 -0.000 0.000 0.278 153 L C -0.544 176.324 176.870 -0.004 0.000 1.113 153 L CA 0.054 54.918 54.840 0.040 0.000 0.849 153 L CB 0.019 42.117 42.059 0.064 0.000 1.155 153 L HN 0.534 nan 8.230 nan 0.000 0.452 154 L N 6.721 127.913 121.223 -0.050 0.000 2.275 154 L HA 0.582 4.921 4.340 -0.000 0.000 0.288 154 L C -0.391 176.413 176.870 -0.110 0.000 1.046 154 L CA -0.358 54.399 54.840 -0.137 0.000 0.805 154 L CB 0.762 42.624 42.059 -0.329 0.000 1.193 154 L HN 1.038 nan 8.230 nan 0.000 0.426 155 C N 1.854 121.086 119.300 -0.114 0.000 3.293 155 C HA 0.916 5.376 4.460 -0.000 0.000 0.362 155 C C 0.177 175.092 174.990 -0.124 0.000 1.539 155 C CA -0.288 58.672 59.018 -0.096 0.000 1.201 155 C CB 0.923 28.612 27.740 -0.085 0.000 1.770 155 C HN 0.872 nan 8.230 nan 0.000 0.440 156 G N -0.733 107.991 108.800 -0.126 0.000 2.667 156 G HA2 0.670 4.630 3.960 -0.000 0.000 0.310 156 G HA3 0.670 4.630 3.960 -0.000 0.000 0.310 156 G C 0.779 175.568 174.900 -0.185 0.000 1.259 156 G CA -0.100 44.914 45.100 -0.144 0.000 1.019 156 G HN 1.824 nan 8.290 nan 0.000 0.496 157 A N -0.480 122.225 122.820 -0.191 0.000 1.972 157 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 157 A C 1.887 179.302 177.584 -0.281 0.000 1.169 157 A CA 2.120 54.015 52.037 -0.237 0.000 0.635 157 A CB -0.395 18.485 19.000 -0.200 0.000 0.810 157 A HN 0.526 nan 8.150 nan 0.000 0.446 158 D N -0.193 120.082 120.400 -0.208 0.000 2.104 158 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 158 D C 1.912 178.092 176.300 -0.200 0.000 0.994 158 D CA 1.214 55.105 54.000 -0.183 0.000 0.830 158 D CB -0.374 40.360 40.800 -0.110 0.000 0.959 158 D HN 0.453 nan 8.370 nan 0.000 0.452 159 L N 0.302 121.417 121.223 -0.180 0.000 1.994 159 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 159 L C 2.378 178.956 176.870 -0.486 0.000 1.071 159 L CA 0.994 55.741 54.840 -0.156 0.000 0.745 159 L CB -0.240 41.769 42.059 -0.084 0.000 0.892 159 L HN 0.034 nan 8.230 nan 0.000 0.431 160 L N 0.116 120.964 121.223 -0.626 0.000 2.013 160 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 160 L C 2.253 178.478 176.870 -1.075 0.000 1.073 160 L CA 2.022 56.264 54.840 -0.996 0.000 0.753 160 L CB -0.630 41.076 42.059 -0.588 0.000 0.890 160 L HN 0.306 nan 8.230 nan 0.000 0.432 161 E N -0.765 118.867 120.200 -0.947 0.000 2.338 161 E HA -0.136 4.214 4.350 -0.000 0.000 0.197 161 E C 2.077 178.390 176.600 -0.478 0.000 1.007 161 E CA 0.902 56.576 56.400 -1.209 0.000 0.849 161 E CB -0.149 29.009 29.700 -0.903 0.000 0.774 161 E HN 0.754 nan 8.360 nan 0.000 0.506 162 S N 0.047 115.599 115.700 -0.247 0.000 2.515 162 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 162 S C 1.647 176.457 174.600 0.351 0.000 0.987 162 S CA 0.250 58.524 58.200 0.123 0.000 0.936 162 S CB -0.571 62.810 63.200 0.302 0.000 0.766 162 S HN 0.290 nan 8.310 nan 0.000 0.528 163 F N 1.639 121.551 119.950 -0.062 0.000 2.250 163 F HA -0.085 4.442 4.527 -0.000 0.000 0.301 163 F C 2.758 178.667 175.800 0.181 0.000 1.077 163 F CA 0.504 58.425 58.000 -0.133 0.000 1.348 163 F CB -0.183 38.749 39.000 -0.113 0.000 1.040 163 F HN 0.415 nan 8.300 nan 0.000 0.509 164 A N -0.193 122.912 122.820 0.476 0.000 2.123 164 A HA 0.088 4.408 4.320 -0.000 0.000 0.214 164 A C 0.885 178.622 177.584 0.255 0.000 1.152 164 A CA 0.107 52.361 52.037 0.362 0.000 0.728 164 A CB -0.594 18.668 19.000 0.436 0.000 0.814 164 A HN 0.003 nan 8.150 nan 0.000 0.464 165 V N 2.455 122.527 119.914 0.263 0.000 2.458 165 V HA 0.080 4.200 4.120 -0.000 0.000 0.287 165 V C -2.256 173.954 176.094 0.193 0.000 1.009 165 V CA -1.066 61.353 62.300 0.198 0.000 1.091 165 V CB 0.007 31.947 31.823 0.196 0.000 0.960 165 V HN 0.262 nan 8.190 nan 0.000 0.476 166 P HA -0.003 nan 4.420 nan 0.000 0.259 166 P C 0.590 177.950 177.300 0.100 0.000 1.163 166 P CA 0.602 63.766 63.100 0.107 0.000 0.760 166 P CB 0.064 31.807 31.700 0.072 0.000 0.762 167 N N 0.139 118.903 118.700 0.107 0.000 2.900 167 N HA -0.206 4.534 4.740 -0.000 0.000 0.240 167 N C 0.649 176.211 175.510 0.087 0.000 0.953 167 N CA 0.681 53.783 53.050 0.086 0.000 0.950 167 N CB -1.409 37.105 38.487 0.046 0.000 1.102 167 N HN 0.312 nan 8.380 nan 0.000 0.593 168 L N -1.133 120.178 121.223 0.146 0.000 2.179 168 L HA 0.139 4.479 4.340 -0.000 0.000 0.208 168 L C 0.089 176.950 176.870 -0.014 0.000 1.096 168 L CA 1.469 56.353 54.840 0.075 0.000 0.779 168 L CB 0.042 42.221 42.059 0.200 0.000 0.922 168 L HN 0.274 nan 8.230 nan 0.000 0.443 169 W N 0.198 121.566 121.300 0.114 0.000 2.839 169 W HA 0.436 5.096 4.660 -0.000 0.000 0.334 169 W C -0.213 176.325 176.519 0.032 0.000 1.064 169 W CA -0.969 56.428 57.345 0.086 0.000 1.236 169 W CB 0.838 30.310 29.460 0.020 0.000 1.405 169 W HN -0.350 nan 8.180 nan 0.000 0.478 170 K N 1.514 122.058 120.400 0.240 0.000 2.416 170 K HA 0.045 4.365 4.320 -0.000 0.000 0.283 170 K C 1.355 178.017 176.600 0.103 0.000 1.037 170 K CA 0.388 56.759 56.287 0.141 0.000 0.995 170 K CB 0.990 33.556 32.500 0.110 0.000 0.938 170 K HN 0.616 nan 8.250 nan 0.000 0.475 171 S N 2.662 118.399 115.700 0.061 0.000 2.402 171 S HA -0.220 4.250 4.470 -0.000 0.000 0.233 171 S C 1.228 175.815 174.600 -0.020 0.000 1.030 171 S CA 1.445 59.648 58.200 0.005 0.000 1.003 171 S CB -0.142 63.064 63.200 0.010 0.000 0.813 171 S HN 0.623 nan 8.310 nan 0.000 0.477 172 E N 1.690 121.896 120.200 0.010 0.000 2.150 172 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 172 E C 1.662 178.261 176.600 -0.002 0.000 0.985 172 E CA 1.177 57.580 56.400 0.004 0.000 0.814 172 E CB -0.417 29.297 29.700 0.023 0.000 0.752 172 E HN 0.524 nan 8.360 nan 0.000 0.466 173 D N 0.444 120.859 120.400 0.025 0.000 2.117 173 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 173 D C 1.862 178.129 176.300 -0.055 0.000 0.987 173 D CA 0.858 54.889 54.000 0.050 0.000 0.829 173 D CB -0.159 40.739 40.800 0.164 0.000 0.961 173 D HN 0.184 nan 8.370 nan 0.000 0.460 174 I N 0.659 121.110 120.570 -0.198 0.000 2.142 174 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 174 I C 2.243 178.204 176.117 -0.260 0.000 1.078 174 I CA 1.233 62.251 61.300 -0.470 0.000 1.343 174 I CB -0.675 36.965 38.000 -0.600 0.000 1.046 174 I HN 0.014 nan 8.210 nan 0.000 0.405 175 T N 0.297 114.748 114.554 -0.172 0.000 2.652 175 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 175 T C 1.892 176.488 174.700 -0.173 0.000 1.039 175 T CA 1.483 63.477 62.100 -0.176 0.000 1.153 175 T CB -0.348 68.459 68.868 -0.101 0.000 0.863 175 T HN 0.407 nan 8.240 nan 0.000 0.428 176 Q N 0.009 119.771 119.800 -0.062 0.000 2.167 176 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 176 Q C 2.394 178.474 176.000 0.134 0.000 0.970 176 Q CA 0.968 56.786 55.803 0.026 0.000 0.855 176 Q CB -0.332 28.461 28.738 0.092 0.000 0.911 176 Q HN 0.544 nan 8.270 nan 0.000 0.438 177 I N 0.331 120.959 120.570 0.097 0.000 2.142 177 I HA -0.237 3.933 4.170 -0.000 0.000 0.240 177 I C 2.397 178.610 176.117 0.159 0.000 1.078 177 I CA 1.208 62.616 61.300 0.180 0.000 1.343 177 I CB -0.429 37.617 38.000 0.076 0.000 1.046 177 I HN 0.137 nan 8.210 nan 0.000 0.405 178 V N -1.078 118.843 119.914 0.012 0.000 2.548 178 V HA -0.031 4.089 4.120 -0.000 0.000 0.249 178 V C 2.458 178.499 176.094 -0.089 0.000 1.055 178 V CA 1.350 63.642 62.300 -0.013 0.000 1.065 178 V CB -1.106 30.700 31.823 -0.029 0.000 0.681 178 V HN 0.304 nan 8.190 nan 0.000 0.462 179 A N 1.662 124.337 122.820 -0.242 0.000 1.854 179 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 179 A C 2.007 179.545 177.584 -0.076 0.000 1.192 179 A CA 1.830 53.726 52.037 -0.235 0.000 0.611 179 A CB -0.702 18.105 19.000 -0.322 0.000 0.832 179 A HN 0.617 nan 8.150 nan 0.000 0.442 180 N N -2.161 116.481 118.700 -0.097 0.000 2.353 180 N HA 0.112 4.852 4.740 -0.000 0.000 0.185 180 N C 0.487 175.664 175.510 -0.556 0.000 1.098 180 N CA 0.869 53.738 53.050 -0.301 0.000 0.872 180 N CB 0.098 38.349 38.487 -0.395 0.000 0.970 180 N HN 0.673 nan 8.380 nan 0.000 0.467 181 Y N -0.329 119.986 120.300 0.026 0.000 3.012 181 Y HA 0.413 4.963 4.550 -0.000 0.000 0.236 181 Y C 1.301 177.234 175.900 0.056 0.000 1.017 181 Y CA 0.225 58.354 58.100 0.048 0.000 1.364 181 Y CB 0.185 38.677 38.460 0.053 0.000 1.491 181 Y HN 0.000 nan 8.280 nan 0.000 0.435 182 G N 1.012 109.943 108.800 0.217 0.000 2.675 182 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.686 182 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.686 182 G C -1.444 173.533 174.900 0.127 0.000 1.215 182 G CA -0.804 44.378 45.100 0.137 0.000 0.777 182 G HN 0.196 nan 8.290 nan 0.000 0.638 183 L N 0.710 121.982 121.223 0.081 0.000 2.342 183 L HA 0.729 5.068 4.340 -0.000 0.000 0.271 183 L C 0.384 177.282 176.870 0.046 0.000 1.008 183 L CA -1.094 53.776 54.840 0.049 0.000 0.818 183 L CB 2.087 44.153 42.059 0.013 0.000 1.296 183 L HN 0.515 nan 8.230 nan 0.000 0.427 184 I N 2.261 122.835 120.570 0.006 0.000 2.420 184 I HA 0.211 4.381 4.170 -0.000 0.000 0.282 184 I C -0.708 175.351 176.117 -0.097 0.000 1.019 184 I CA -0.308 60.975 61.300 -0.028 0.000 1.130 184 I CB 1.813 39.782 38.000 -0.052 0.000 1.262 184 I HN 0.550 nan 8.210 nan 0.000 0.454 185 C N 8.166 127.392 119.300 -0.123 0.000 2.251 185 C HA 0.623 5.083 4.460 -0.000 0.000 0.323 185 C C 0.160 175.043 174.990 -0.178 0.000 1.241 185 C CA -0.249 58.679 59.018 -0.149 0.000 1.601 185 C CB 0.177 27.829 27.740 -0.148 0.000 2.251 185 C HN 0.539 nan 8.230 nan 0.000 0.488 186 V N 6.200 126.012 119.914 -0.171 0.000 2.509 186 V HA 0.765 4.885 4.120 -0.000 0.000 0.284 186 V C 0.560 176.550 176.094 -0.173 0.000 1.047 186 V CA 0.260 62.455 62.300 -0.176 0.000 0.952 186 V CB 1.643 33.381 31.823 -0.141 0.000 0.988 186 V HN 1.006 nan 8.190 nan 0.000 0.469 187 T N 3.413 117.848 114.554 -0.198 0.000 2.893 187 T HA 0.293 4.643 4.350 -0.000 0.000 0.337 187 T C 0.243 174.796 174.700 -0.245 0.000 1.587 187 T CA -0.589 61.394 62.100 -0.195 0.000 1.066 187 T CB 1.638 70.399 68.868 -0.179 0.000 1.414 187 T HN 0.657 nan 8.240 nan 0.000 0.488 188 R N 1.113 121.488 120.500 -0.208 0.000 2.280 188 R HA 0.460 4.800 4.340 -0.000 0.000 0.195 188 R C 0.606 176.784 176.300 -0.203 0.000 0.935 188 R CA 0.606 56.574 56.100 -0.221 0.000 1.033 188 R CB 0.202 30.420 30.300 -0.137 0.000 0.964 188 R HN 0.529 nan 8.270 nan 0.000 0.489 189 A N -0.110 122.610 122.820 -0.167 0.000 2.923 189 A HA 0.363 4.683 4.320 -0.000 0.000 0.343 189 A C 0.826 178.333 177.584 -0.128 0.000 1.199 189 A CA -0.415 51.549 52.037 -0.122 0.000 0.878 189 A CB 0.709 19.656 19.000 -0.087 0.000 1.104 189 A HN 0.344 nan 8.150 nan 0.000 0.483 190 G N 1.079 109.779 108.800 -0.166 0.000 2.422 190 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 190 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 190 G C 1.388 176.256 174.900 -0.054 0.000 1.146 190 G CA 1.185 46.203 45.100 -0.138 0.000 0.769 190 G HN 0.597 nan 8.290 nan 0.000 0.547 191 N N 1.527 120.210 118.700 -0.028 0.000 2.188 191 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 191 N C 1.939 177.469 175.510 0.034 0.000 1.018 191 N CA 1.659 54.718 53.050 0.014 0.000 0.858 191 N CB -0.309 38.190 38.487 0.020 0.000 0.989 191 N HN 0.445 nan 8.380 nan 0.000 0.426 192 D N -0.024 120.385 120.400 0.014 0.000 2.117 192 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 192 D C 1.699 178.040 176.300 0.069 0.000 0.987 192 D CA 1.444 55.466 54.000 0.036 0.000 0.829 192 D CB -0.740 40.056 40.800 -0.006 0.000 0.961 192 D HN 0.227 nan 8.370 nan 0.000 0.460 193 A N 0.703 123.533 122.820 0.017 0.000 1.877 193 A HA -0.197 4.122 4.320 -0.000 0.000 0.216 193 A C 2.351 180.011 177.584 0.127 0.000 1.186 193 A CA 1.659 53.713 52.037 0.029 0.000 0.620 193 A CB -0.622 18.347 19.000 -0.052 0.000 0.822 193 A HN 0.197 nan 8.150 nan 0.000 0.443 194 Q N -0.508 119.350 119.800 0.097 0.000 2.084 194 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 194 Q C 2.159 178.292 176.000 0.222 0.000 0.978 194 Q CA 1.824 57.711 55.803 0.140 0.000 0.844 194 Q CB -0.271 28.527 28.738 0.099 0.000 0.898 194 Q HN 0.778 nan 8.270 nan 0.000 0.426 195 K N 0.115 120.634 120.400 0.199 0.000 2.057 195 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 195 K C 1.965 178.751 176.600 0.309 0.000 1.049 195 K CA 0.922 57.361 56.287 0.253 0.000 0.931 195 K CB -0.229 32.379 32.500 0.180 0.000 0.714 195 K HN 0.047 nan 8.250 nan 0.000 0.440 196 F N 1.661 121.676 119.950 0.108 0.000 2.126 196 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 196 F C 1.740 177.601 175.800 0.102 0.000 1.096 196 F CA 1.426 59.471 58.000 0.076 0.000 1.255 196 F CB -0.069 38.942 39.000 0.018 0.000 0.997 196 F HN -0.010 nan 8.300 nan 0.000 0.479 197 I N -0.878 119.841 120.570 0.248 0.000 2.179 197 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 197 I C 2.313 178.568 176.117 0.230 0.000 1.088 197 I CA 1.687 63.097 61.300 0.183 0.000 1.357 197 I CB -0.790 37.335 38.000 0.210 0.000 1.051 197 I HN 0.251 nan 8.210 nan 0.000 0.409 198 Y N 1.848 122.285 120.300 0.228 0.000 2.274 198 Y HA -0.238 4.312 4.550 -0.000 0.000 0.290 198 Y C 2.153 178.055 175.900 0.004 0.000 1.145 198 Y CA 1.596 59.831 58.100 0.224 0.000 1.203 198 Y CB -0.307 38.235 38.460 0.137 0.000 0.984 198 Y HN 0.171 nan 8.280 nan 0.000 0.533 199 E N -0.074 119.942 120.200 -0.306 0.000 2.482 199 E HA -0.008 4.342 4.350 -0.000 0.000 0.196 199 E C 0.076 176.455 176.600 -0.369 0.000 1.047 199 E CA 0.380 56.514 56.400 -0.444 0.000 0.869 199 E CB 0.111 29.686 29.700 -0.208 0.000 0.836 199 E HN 0.193 nan 8.360 nan 0.000 0.520 200 S N 0.199 115.723 115.700 -0.294 0.000 2.530 200 S HA 0.098 4.568 4.470 -0.000 0.000 0.322 200 S C 0.232 174.784 174.600 -0.080 0.000 1.085 200 S CA -0.869 57.202 58.200 -0.216 0.000 1.096 200 S CB 1.109 64.148 63.200 -0.269 0.000 0.988 200 S HN -0.062 nan 8.310 nan 0.000 0.466 201 D N 3.620 123.973 120.400 -0.078 0.000 2.158 201 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 201 D C 1.987 178.343 176.300 0.093 0.000 0.995 201 D CA 1.219 55.219 54.000 0.001 0.000 0.846 201 D CB -0.111 40.672 40.800 -0.029 0.000 0.941 201 D HN 0.442 nan 8.370 nan 0.000 0.456 202 V N 0.707 120.662 119.914 0.069 0.000 2.307 202 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 202 V C 2.619 178.837 176.094 0.206 0.000 1.045 202 V CA 1.083 63.465 62.300 0.138 0.000 1.024 202 V CB -0.459 31.401 31.823 0.062 0.000 0.651 202 V HN 0.202 nan 8.190 nan 0.000 0.449 203 L N -1.012 120.288 121.223 0.128 0.000 2.056 203 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 203 L C 2.480 179.436 176.870 0.143 0.000 1.078 203 L CA 1.909 56.831 54.840 0.138 0.000 0.749 203 L CB -0.611 41.510 42.059 0.102 0.000 0.901 203 L HN 0.546 nan 8.230 nan 0.000 0.433 204 W N 2.125 123.423 121.300 -0.003 0.000 2.358 204 W HA -0.256 4.404 4.660 -0.000 0.000 0.303 204 W C 2.429 178.932 176.519 -0.026 0.000 1.208 204 W CA 1.876 59.216 57.345 -0.008 0.000 1.274 204 W CB -0.106 29.329 29.460 -0.042 0.000 1.138 204 W HN 0.178 nan 8.180 nan 0.000 0.515 205 K N -0.445 120.015 120.400 0.101 0.000 2.152 205 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 205 K C 1.108 177.460 176.600 -0.414 0.000 1.048 205 K CA 1.548 57.752 56.287 -0.139 0.000 0.933 205 K CB -0.539 31.861 32.500 -0.168 0.000 0.721 205 K HN 0.193 nan 8.250 nan 0.000 0.447 206 H N -0.138 118.884 119.070 -0.081 0.000 2.488 206 H HA 0.079 4.635 4.556 -0.000 0.000 0.294 206 H C 1.183 176.420 175.328 -0.151 0.000 1.088 206 H CA -0.071 55.922 56.048 -0.092 0.000 1.086 206 H CB 0.470 30.208 29.762 -0.040 0.000 1.569 206 H HN 0.315 nan 8.280 nan 0.000 0.548 207 R N 1.066 121.444 120.500 -0.204 0.000 2.159 207 R HA -0.123 4.216 4.340 -0.000 0.000 0.237 207 R C 1.638 177.789 176.300 -0.248 0.000 1.131 207 R CA 1.707 57.642 56.100 -0.275 0.000 0.982 207 R CB -0.237 29.726 30.300 -0.562 0.000 0.868 207 R HN 0.160 nan 8.270 nan 0.000 0.453 208 S N -0.344 115.233 115.700 -0.204 0.000 2.474 208 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 208 S C 1.421 175.913 174.600 -0.180 0.000 0.997 208 S CA 1.099 59.209 58.200 -0.150 0.000 0.949 208 S CB -0.395 62.758 63.200 -0.078 0.000 0.766 208 S HN 0.613 nan 8.310 nan 0.000 0.517 209 N N 0.045 118.653 118.700 -0.153 0.000 2.230 209 N HA 0.315 5.055 4.740 -0.000 0.000 0.202 209 N C -0.784 174.585 175.510 -0.235 0.000 1.119 209 N CA -0.095 52.882 53.050 -0.123 0.000 0.851 209 N CB 0.298 38.802 38.487 0.029 0.000 0.990 209 N HN 0.394 nan 8.380 nan 0.000 0.497 210 I N 1.718 122.080 120.570 -0.346 0.000 2.382 210 I HA 0.212 4.382 4.170 -0.000 0.000 0.285 210 I C -0.745 175.157 176.117 -0.358 0.000 1.007 210 I CA -0.641 60.516 61.300 -0.239 0.000 1.142 210 I CB 1.154 39.096 38.000 -0.097 0.000 1.289 210 I HN 0.057 nan 8.210 nan 0.000 0.453 211 H N 6.126 125.172 119.070 -0.040 0.000 2.595 211 H HA 0.326 4.882 4.556 -0.000 0.000 0.313 211 H C -0.588 174.606 175.328 -0.222 0.000 1.023 211 H CA -0.657 55.337 56.048 -0.090 0.000 1.218 211 H CB 2.084 31.818 29.762 -0.046 0.000 1.403 211 H HN 0.196 nan 8.280 nan 0.000 0.477 212 V N 4.997 124.843 119.914 -0.113 0.000 2.408 212 V HA 0.056 4.176 4.120 -0.000 0.000 0.267 212 V C 0.431 176.338 176.094 -0.312 0.000 1.047 212 V CA -0.513 61.683 62.300 -0.173 0.000 0.937 212 V CB 1.097 32.862 31.823 -0.096 0.000 0.999 212 V HN 0.441 nan 8.190 nan 0.000 0.472 213 V N 5.854 125.540 119.914 -0.380 0.000 2.347 213 V HA 0.358 4.478 4.120 -0.000 0.000 0.280 213 V C 0.258 176.180 176.094 -0.286 0.000 1.021 213 V CA -0.957 61.081 62.300 -0.435 0.000 0.847 213 V CB 1.389 32.939 31.823 -0.455 0.000 0.990 213 V HN 0.809 nan 8.190 nan 0.000 0.444 214 N N 4.270 122.808 118.700 -0.271 0.000 2.513 214 N HA 0.143 4.883 4.740 -0.000 0.000 0.268 214 N C 0.100 175.309 175.510 -0.502 0.000 1.180 214 N CA -0.106 52.650 53.050 -0.490 0.000 0.948 214 N CB 1.246 39.268 38.487 -0.774 0.000 1.083 214 N HN 0.892 nan 8.380 nan 0.000 0.455 215 E N 1.364 121.264 120.200 -0.500 0.000 2.063 215 E HA 0.158 4.508 4.350 -0.000 0.000 0.265 215 E C -0.304 176.097 176.600 -0.331 0.000 0.919 215 E CA -0.717 55.510 56.400 -0.288 0.000 0.756 215 E CB 0.207 29.807 29.700 -0.167 0.000 1.120 215 E HN 0.548 nan 8.360 nan 0.000 0.414 216 W N 3.321 124.627 121.300 0.011 0.000 2.770 216 W HA 0.232 4.892 4.660 -0.000 0.000 0.256 216 W C 0.547 177.072 176.519 0.009 0.000 1.291 216 W CA -0.467 56.884 57.345 0.011 0.000 1.396 216 W CB 0.454 29.924 29.460 0.017 0.000 1.114 216 W HN 0.434 nan 8.180 nan 0.000 0.637 217 I N 1.945 122.614 120.570 0.166 0.000 2.276 217 I HA 0.184 4.354 4.170 -0.000 0.000 0.290 217 I C 0.892 177.040 176.117 0.052 0.000 1.109 217 I CA -0.741 60.624 61.300 0.108 0.000 1.229 217 I CB 0.428 38.481 38.000 0.090 0.000 1.452 217 I HN -0.154 nan 8.210 nan 0.000 0.497 218 A N 4.985 127.833 122.820 0.048 0.000 3.509 218 A HA -0.149 4.171 4.320 -0.000 0.000 0.283 218 A C 0.410 177.993 177.584 -0.001 0.000 2.185 218 A CA 0.340 52.385 52.037 0.013 0.000 1.445 218 A CB -1.180 17.833 19.000 0.023 0.000 0.794 218 A HN 0.751 nan 8.150 nan 0.000 0.560 219 N N 0.617 119.309 118.700 -0.014 0.000 2.420 219 N HA 0.282 5.022 4.740 -0.000 0.000 0.262 219 N C 0.320 175.805 175.510 -0.042 0.000 1.144 219 N CA 0.240 53.277 53.050 -0.020 0.000 0.952 219 N CB 0.797 39.270 38.487 -0.024 0.000 1.081 219 N HN 0.512 nan 8.380 nan 0.000 0.480 220 D N 2.613 122.992 120.400 -0.036 0.000 2.513 220 D HA 0.137 4.777 4.640 -0.000 0.000 0.222 220 D C -0.238 176.032 176.300 -0.051 0.000 1.210 220 D CA -0.202 53.770 54.000 -0.046 0.000 0.825 220 D CB 0.021 40.801 40.800 -0.032 0.000 1.037 220 D HN 0.475 nan 8.370 nan 0.000 0.506 221 I N 2.132 122.671 120.570 -0.052 0.000 2.856 221 I HA -0.025 4.145 4.170 -0.000 0.000 0.312 221 I C 0.712 176.780 176.117 -0.083 0.000 1.186 221 I CA -0.023 61.247 61.300 -0.050 0.000 2.036 221 I CB -0.781 37.200 38.000 -0.032 0.000 1.589 221 I HN 0.107 nan 8.210 nan 0.000 0.968 222 S N 2.392 118.048 115.700 -0.073 0.000 2.592 222 S HA 0.194 4.664 4.470 -0.000 0.000 0.271 222 S C 1.256 175.825 174.600 -0.053 0.000 1.326 222 S CA -0.633 57.520 58.200 -0.079 0.000 1.024 222 S CB 1.827 64.987 63.200 -0.066 0.000 0.921 222 S HN 0.452 nan 8.310 nan 0.000 0.527 223 S N 2.075 117.760 115.700 -0.025 0.000 2.370 223 S HA -0.107 4.363 4.470 -0.000 0.000 0.226 223 S C 1.934 176.481 174.600 -0.088 0.000 1.033 223 S CA 1.930 60.116 58.200 -0.024 0.000 1.011 223 S CB -0.908 62.307 63.200 0.025 0.000 0.852 223 S HN 0.894 nan 8.310 nan 0.000 0.457 224 T N 2.105 116.620 114.554 -0.066 0.000 2.684 224 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 224 T C 1.717 176.375 174.700 -0.070 0.000 1.036 224 T CA 1.242 63.301 62.100 -0.068 0.000 1.148 224 T CB -0.230 68.611 68.868 -0.046 0.000 0.863 224 T HN 0.434 nan 8.240 nan 0.000 0.436 225 K N 0.330 120.696 120.400 -0.057 0.000 2.283 225 K HA 0.071 4.391 4.320 -0.000 0.000 0.202 225 K C 2.033 178.600 176.600 -0.055 0.000 1.048 225 K CA 0.569 56.828 56.287 -0.047 0.000 0.948 225 K CB -0.059 32.420 32.500 -0.035 0.000 0.742 225 K HN 0.259 nan 8.250 nan 0.000 0.458 226 I N 1.199 121.723 120.570 -0.076 0.000 2.286 226 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 226 I C 2.171 178.206 176.117 -0.136 0.000 1.104 226 I CA 1.276 62.524 61.300 -0.086 0.000 1.397 226 I CB -0.676 37.273 38.000 -0.084 0.000 1.072 226 I HN 0.164 nan 8.210 nan 0.000 0.417 227 R N 0.262 120.633 120.500 -0.215 0.000 2.081 227 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 227 R C 2.342 178.592 176.300 -0.082 0.000 1.131 227 R CA 1.370 57.326 56.100 -0.241 0.000 0.960 227 R CB -0.391 29.747 30.300 -0.270 0.000 0.856 227 R HN 0.245 nan 8.270 nan 0.000 0.436 228 R N 0.889 121.353 120.500 -0.061 0.000 2.083 228 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 228 R C 2.213 178.504 176.300 -0.015 0.000 1.137 228 R CA 1.766 57.850 56.100 -0.027 0.000 0.951 228 R CB -0.394 29.891 30.300 -0.025 0.000 0.851 228 R HN 0.238 nan 8.270 nan 0.000 0.434 229 A N 0.785 123.592 122.820 -0.021 0.000 1.873 229 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 229 A C 2.221 179.808 177.584 0.005 0.000 1.193 229 A CA 1.772 53.805 52.037 -0.007 0.000 0.629 229 A CB -0.770 18.226 19.000 -0.007 0.000 0.826 229 A HN 0.374 nan 8.150 nan 0.000 0.447 230 L N -1.110 120.118 121.223 0.009 0.000 2.012 230 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 230 L C 2.837 179.732 176.870 0.040 0.000 1.073 230 L CA 1.731 56.594 54.840 0.038 0.000 0.748 230 L CB -0.552 41.558 42.059 0.084 0.000 0.891 230 L HN 0.337 nan 8.230 nan 0.000 0.431 231 R N 0.068 120.592 120.500 0.040 0.000 2.139 231 R HA -0.156 4.184 4.340 -0.000 0.000 0.243 231 R C 2.004 178.316 176.300 0.020 0.000 1.145 231 R CA 1.309 57.430 56.100 0.035 0.000 0.976 231 R CB -0.275 30.043 30.300 0.031 0.000 0.866 231 R HN 0.396 nan 8.270 nan 0.000 0.449 232 R N -0.498 120.010 120.500 0.014 0.000 2.334 232 R HA 0.102 4.442 4.340 -0.000 0.000 0.220 232 R C 0.739 177.045 176.300 0.010 0.000 0.917 232 R CA 0.432 56.537 56.100 0.010 0.000 1.073 232 R CB 0.692 30.996 30.300 0.006 0.000 1.056 232 R HN 0.314 nan 8.270 nan 0.000 0.506 233 G N 1.804 110.612 108.800 0.013 0.000 2.249 233 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.273 233 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.273 233 G C -0.188 174.719 174.900 0.010 0.000 1.036 233 G CA 0.209 45.315 45.100 0.011 0.000 0.824 233 G HN 0.375 nan 8.290 nan 0.000 0.504 234 Q N -0.226 119.581 119.800 0.012 0.000 2.221 234 Q HA 0.602 4.942 4.340 -0.000 0.000 0.242 234 Q C 0.666 176.675 176.000 0.015 0.000 0.940 234 Q CA -0.141 55.669 55.803 0.013 0.000 0.896 234 Q CB 1.377 30.122 28.738 0.013 0.000 1.226 234 Q HN 0.302 nan 8.270 nan 0.000 0.463 235 S N 0.918 116.629 115.700 0.019 0.000 2.562 235 S HA 0.166 4.636 4.470 -0.000 0.000 0.281 235 S C 0.496 175.108 174.600 0.021 0.000 1.333 235 S CA -0.368 57.843 58.200 0.018 0.000 1.052 235 S CB 0.112 63.332 63.200 0.032 0.000 0.884 235 S HN 0.623 nan 8.310 nan 0.000 0.506 236 I N 1.045 121.619 120.570 0.006 0.000 4.102 236 I HA 0.488 4.658 4.170 -0.000 0.000 0.325 236 I C 0.324 176.431 176.117 -0.017 0.000 1.471 236 I CA -0.832 60.474 61.300 0.011 0.000 1.133 236 I CB 0.091 38.098 38.000 0.012 0.000 1.184 236 I HN 0.384 nan 8.210 nan 0.000 0.451 237 R N 1.489 121.944 120.500 -0.075 0.000 2.570 237 R HA 0.048 4.388 4.340 -0.000 0.000 0.277 237 R C -0.328 175.849 176.300 -0.205 0.000 1.039 237 R CA 1.033 56.951 56.100 -0.304 0.000 1.065 237 R CB -0.242 29.764 30.300 -0.490 0.000 0.964 237 R HN 0.427 nan 8.270 nan 0.000 0.428 238 Y N 0.761 121.079 120.300 0.030 0.000 4.936 238 Y HA -0.316 4.234 4.550 -0.000 0.000 0.266 238 Y C 0.576 176.493 175.900 0.029 0.000 0.909 238 Y CA 0.666 58.783 58.100 0.029 0.000 1.828 238 Y CB -1.614 36.860 38.460 0.024 0.000 1.283 238 Y HN 0.517 nan 8.280 nan 0.000 0.511 239 L N -0.592 120.697 121.223 0.110 0.000 2.537 239 L HA 0.281 4.621 4.340 -0.000 0.000 0.224 239 L C 0.862 177.771 176.870 0.066 0.000 1.065 239 L CA 0.611 55.499 54.840 0.081 0.000 0.860 239 L CB 0.652 42.745 42.059 0.056 0.000 1.086 239 L HN 0.116 nan 8.230 nan 0.000 0.482 240 V N -4.773 115.172 119.914 0.051 0.000 3.141 240 V HA 0.639 4.759 4.120 -0.000 0.000 0.312 240 V C -2.815 173.300 176.094 0.035 0.000 1.157 240 V CA -2.494 59.842 62.300 0.059 0.000 1.041 240 V CB 1.442 33.305 31.823 0.067 0.000 1.071 240 V HN -0.183 nan 8.190 nan 0.000 0.441 241 P HA 0.275 nan 4.420 nan 0.000 0.271 241 P C -0.116 177.184 177.300 -0.000 0.000 1.218 241 P CA 0.074 63.187 63.100 0.021 0.000 0.780 241 P CB 0.521 32.232 31.700 0.019 0.000 0.901 242 D N 1.155 121.542 120.400 -0.021 0.000 2.154 242 D HA -0.190 4.450 4.640 -0.000 0.000 0.190 242 D C 1.794 178.094 176.300 -0.000 0.000 1.003 242 D CA 1.656 55.633 54.000 -0.039 0.000 0.849 242 D CB -0.559 40.221 40.800 -0.032 0.000 0.942 242 D HN 0.346 nan 8.370 nan 0.000 0.446 243 L N 0.040 121.272 121.223 0.016 0.000 2.131 243 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 243 L C 2.476 179.395 176.870 0.081 0.000 1.092 243 L CA 0.539 55.404 54.840 0.042 0.000 0.759 243 L CB -0.428 41.643 42.059 0.021 0.000 0.903 243 L HN -0.015 nan 8.230 nan 0.000 0.435 244 V N -0.344 119.608 119.914 0.063 0.000 2.379 244 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 244 V C 2.514 178.695 176.094 0.145 0.000 1.044 244 V CA 1.697 64.060 62.300 0.106 0.000 1.036 244 V CB -0.485 31.385 31.823 0.080 0.000 0.664 244 V HN 0.532 nan 8.190 nan 0.000 0.453 245 Q N 0.384 120.231 119.800 0.078 0.000 2.050 245 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 245 Q C 2.175 178.211 176.000 0.059 0.000 0.980 245 Q CA 2.178 58.013 55.803 0.054 0.000 0.840 245 Q CB -0.085 28.643 28.738 -0.017 0.000 0.898 245 Q HN 0.732 nan 8.270 nan 0.000 0.424 246 E N -0.443 119.789 120.200 0.053 0.000 2.085 246 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 246 E C 1.819 178.467 176.600 0.080 0.000 0.994 246 E CA 1.464 57.889 56.400 0.042 0.000 0.801 246 E CB -0.314 29.408 29.700 0.038 0.000 0.743 246 E HN 0.427 nan 8.360 nan 0.000 0.453 247 Y N 1.132 121.451 120.300 0.032 0.000 2.181 247 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 247 Y C 1.885 177.842 175.900 0.095 0.000 1.146 247 Y CA 1.486 59.641 58.100 0.091 0.000 1.164 247 Y CB -0.035 38.508 38.460 0.138 0.000 0.982 247 Y HN -0.026 nan 8.280 nan 0.000 0.515 248 I N -0.188 120.497 120.570 0.191 0.000 2.202 248 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 248 I C 2.284 178.386 176.117 -0.025 0.000 1.091 248 I CA 1.259 62.617 61.300 0.097 0.000 1.368 248 I CB -0.428 37.693 38.000 0.201 0.000 1.058 248 I HN 0.234 nan 8.210 nan 0.000 0.410 249 E N 1.252 121.436 120.200 -0.026 0.000 2.012 249 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 249 E C 2.036 178.544 176.600 -0.155 0.000 1.007 249 E CA 1.123 57.485 56.400 -0.062 0.000 0.816 249 E CB -0.607 29.064 29.700 -0.048 0.000 0.762 249 E HN 0.352 nan 8.360 nan 0.000 0.451 250 K N 0.267 120.523 120.400 -0.240 0.000 2.163 250 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 250 K C 1.379 177.621 176.600 -0.596 0.000 1.048 250 K CA 1.567 57.595 56.287 -0.432 0.000 0.928 250 K CB -0.093 32.064 32.500 -0.571 0.000 0.716 250 K HN 0.297 nan 8.250 nan 0.000 0.459 251 H N -0.277 118.648 119.070 -0.242 0.000 2.592 251 H HA 0.142 4.698 4.556 -0.000 0.000 0.279 251 H C -0.215 174.981 175.328 -0.221 0.000 1.089 251 H CA -0.233 55.659 56.048 -0.260 0.000 1.150 251 H CB 0.197 29.713 29.762 -0.411 0.000 1.575 251 H HN 0.220 nan 8.280 nan 0.000 0.547 252 N N 1.829 120.467 118.700 -0.103 0.000 2.678 252 N HA -0.198 4.542 4.740 -0.000 0.000 0.268 252 N C 1.191 176.633 175.510 -0.114 0.000 1.010 252 N CA 0.217 53.224 53.050 -0.072 0.000 0.784 252 N CB -0.958 37.498 38.487 -0.052 0.000 0.905 252 N HN 0.448 nan 8.380 nan 0.000 0.552 253 L N -0.990 120.120 121.223 -0.189 0.000 2.083 253 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 253 L C 0.570 177.155 176.870 -0.474 0.000 1.083 253 L CA 1.437 56.022 54.840 -0.425 0.000 0.752 253 L CB -0.155 41.525 42.059 -0.631 0.000 0.899 253 L HN 0.289 nan 8.230 nan 0.000 0.433 254 Y N -0.558 119.720 120.300 -0.037 0.000 2.342 254 Y HA 0.410 4.960 4.550 -0.000 0.000 0.334 254 Y C 0.458 176.349 175.900 -0.015 0.000 1.067 254 Y CA -0.517 57.574 58.100 -0.016 0.000 1.128 254 Y CB 1.714 40.176 38.460 0.002 0.000 1.200 254 Y HN -0.030 nan 8.280 nan 0.000 0.464 255 S N -0.854 114.931 115.700 0.143 0.000 2.661 255 S HA 0.287 4.757 4.470 -0.000 0.000 0.268 255 S C 0.117 174.755 174.600 0.064 0.000 1.162 255 S CA -0.603 57.642 58.200 0.074 0.000 0.817 255 S CB 0.972 64.188 63.200 0.027 0.000 1.141 255 S HN 0.425 nan 8.310 nan 0.000 0.477 256 S N 0.836 116.558 115.700 0.037 0.000 2.383 256 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 256 S C 1.583 176.197 174.600 0.024 0.000 1.030 256 S CA 1.574 59.791 58.200 0.027 0.000 1.002 256 S CB -0.606 62.603 63.200 0.015 0.000 0.829 256 S HN 0.694 nan 8.310 nan 0.000 0.467 257 E N 1.416 121.627 120.200 0.018 0.000 2.017 257 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 257 E C 2.597 179.207 176.600 0.018 0.000 0.997 257 E CA 1.572 57.978 56.400 0.010 0.000 0.804 257 E CB -0.346 29.354 29.700 0.000 0.000 0.757 257 E HN 0.653 nan 8.360 nan 0.000 0.448 258 S N 1.312 117.027 115.700 0.025 0.000 2.370 258 S HA -0.240 4.230 4.470 -0.000 0.000 0.226 258 S C 1.979 176.620 174.600 0.069 0.000 1.033 258 S CA 1.567 59.790 58.200 0.039 0.000 1.011 258 S CB -0.301 62.918 63.200 0.033 0.000 0.852 258 S HN 0.087 nan 8.310 nan 0.000 0.457 259 E N 1.574 121.822 120.200 0.080 0.000 2.331 259 E HA -0.109 4.241 4.350 -0.000 0.000 0.199 259 E C 1.436 178.055 176.600 0.031 0.000 1.008 259 E CA 1.102 57.541 56.400 0.065 0.000 0.843 259 E CB -0.502 29.228 29.700 0.049 0.000 0.761 259 E HN 0.597 nan 8.360 nan 0.000 0.507 260 D N -0.464 119.949 120.400 0.022 0.000 2.333 260 D HA -0.002 4.638 4.640 -0.000 0.000 0.208 260 D C 0.069 176.369 176.300 0.000 0.000 0.984 260 D CA 0.049 54.053 54.000 0.006 0.000 0.873 260 D CB 0.235 41.037 40.800 0.003 0.000 0.935 260 D HN 0.150 nan 8.370 nan 0.000 0.521 261 R N 1.216 121.721 120.500 0.008 0.000 2.758 261 R HA -0.043 4.297 4.340 -0.000 0.000 0.263 261 R C 0.916 177.206 176.300 -0.015 0.000 1.010 261 R CA 0.206 56.307 56.100 0.001 0.000 1.114 261 R CB 0.159 30.468 30.300 0.014 0.000 0.985 261 R HN 0.088 nan 8.270 nan 0.000 0.439 262 N N -1.534 117.151 118.700 -0.025 0.000 2.809 262 N HA -0.230 4.510 4.740 -0.000 0.000 0.244 262 N C -0.429 175.049 175.510 -0.053 0.000 1.018 262 N CA 1.366 54.388 53.050 -0.047 0.000 0.917 262 N CB -1.054 37.391 38.487 -0.070 0.000 1.130 262 N HN 0.781 nan 8.380 nan 0.000 0.591 263 A N 0.408 123.205 122.820 -0.038 0.000 2.584 263 A HA 0.389 4.709 4.320 -0.000 0.000 0.239 263 A C 1.667 179.227 177.584 -0.040 0.000 1.043 263 A CA 1.516 53.531 52.037 -0.037 0.000 0.756 263 A CB -0.305 18.680 19.000 -0.025 0.000 0.963 263 A HN 1.205 nan 8.150 nan 0.000 0.511 264 G N 0.975 109.748 108.800 -0.045 0.000 2.205 264 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.261 264 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.261 264 G C 0.232 175.100 174.900 -0.053 0.000 0.980 264 G CA 0.239 45.313 45.100 -0.043 0.000 0.632 264 G HN 1.517 nan 8.290 nan 0.000 0.533 265 V N 2.181 122.055 119.914 -0.067 0.000 2.539 265 V HA 0.542 4.662 4.120 -0.000 0.000 0.292 265 V C 1.198 177.226 176.094 -0.109 0.000 1.045 265 V CA -0.843 61.409 62.300 -0.080 0.000 0.945 265 V CB 1.686 33.459 31.823 -0.083 0.000 0.993 265 V HN 0.319 nan 8.190 nan 0.000 0.464 266 I N 3.865 124.371 120.570 -0.107 0.000 2.634 266 I HA 0.088 4.258 4.170 -0.000 0.000 0.284 266 I C 0.148 176.148 176.117 -0.196 0.000 1.124 266 I CA -0.248 60.974 61.300 -0.130 0.000 1.417 266 I CB 0.737 38.676 38.000 -0.101 0.000 1.396 266 I HN 0.409 nan 8.210 nan 0.000 0.571 267 L N 5.697 126.768 121.223 -0.254 0.000 2.453 267 L HA 0.110 4.450 4.340 -0.000 0.000 0.272 267 L C 1.277 177.910 176.870 -0.395 0.000 1.182 267 L CA 0.722 55.316 54.840 -0.409 0.000 0.858 267 L CB 1.038 42.829 42.059 -0.446 0.000 1.120 267 L HN 0.817 nan 8.230 nan 0.000 0.474 268 A N 6.383 128.912 122.820 -0.484 0.000 1.881 268 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 268 A C -0.522 176.786 177.584 -0.461 0.000 1.215 268 A CA 2.309 54.092 52.037 -0.424 0.000 0.648 268 A CB -2.206 16.501 19.000 -0.489 0.000 0.832 268 A HN 0.850 nan 8.150 nan 0.000 0.455 269 P HA -0.177 nan 4.420 nan 0.000 0.216 269 P C 1.529 178.704 177.300 -0.210 0.000 1.157 269 P CA 1.194 63.972 63.100 -0.537 0.000 0.880 269 P CB -0.200 31.128 31.700 -0.621 0.000 0.791 270 L N -1.413 119.677 121.223 -0.221 0.000 2.046 270 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 270 L C 2.709 179.532 176.870 -0.078 0.000 1.077 270 L CA 1.483 56.251 54.840 -0.119 0.000 0.747 270 L CB -0.855 41.130 42.059 -0.124 0.000 0.896 270 L HN 0.000 nan 8.230 nan 0.000 0.432 271 Q N 0.547 120.290 119.800 -0.095 0.000 2.016 271 Q HA -0.205 4.135 4.340 -0.000 0.000 0.200 271 Q C 2.262 178.254 176.000 -0.013 0.000 0.978 271 Q CA 1.639 57.411 55.803 -0.052 0.000 0.833 271 Q CB -0.191 28.512 28.738 -0.058 0.000 0.895 271 Q HN 0.207 nan 8.270 nan 0.000 0.427 272 R N -0.295 120.209 120.500 0.007 0.000 2.091 272 R HA -0.079 4.261 4.340 -0.000 0.000 0.238 272 R C 0.913 177.247 176.300 0.056 0.000 1.136 272 R CA 1.598 57.734 56.100 0.060 0.000 0.959 272 R CB -0.114 30.274 30.300 0.146 0.000 0.856 272 R HN 0.301 nan 8.270 nan 0.000 0.437 273 N N -0.670 118.057 118.700 0.044 0.000 2.383 273 N HA -0.017 4.723 4.740 -0.000 0.000 0.192 273 N C 0.274 175.803 175.510 0.032 0.000 1.141 273 N CA 0.692 53.770 53.050 0.047 0.000 0.851 273 N CB 0.882 39.402 38.487 0.054 0.000 0.976 273 N HN 0.234 nan 8.380 nan 0.000 0.465 274 T N -0.754 113.811 114.554 0.019 0.000 3.019 274 T HA 0.288 4.638 4.350 -0.000 0.000 0.247 274 T C 1.006 175.714 174.700 0.014 0.000 0.992 274 T CA -0.101 62.007 62.100 0.014 0.000 1.036 274 T CB 0.524 69.394 68.868 0.002 0.000 1.063 274 T HN 0.210 nan 8.240 nan 0.000 0.476 275 A N 0.000 122.828 122.820 0.014 0.000 2.254 275 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 275 A CA 0.000 52.046 52.037 0.014 0.000 0.836 275 A CB 0.000 19.009 19.000 0.015 0.000 0.831 275 A HN 0.000 nan 8.150 nan 0.000 0.486