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 3mci_1_C DATA FIRST_RESID 3 DATA SEQUENCE EKKAVIGVVT ISDRASKGIY EDISGKAIID YLKDVIITPF EVEYRVIPDE DATA SEQUENCE RDLIEKTLIE LADEKGCSLI LTTGGTGPAP RDVTPEATEA VCEKMLPGFG DATA SEQUENCE ELMRQVSLKQ VPTAILSRQT AGIRGSCLIV NLPGKPQSIK VCLDAVMPAI DATA SEQUENCE PYCIDLIGGA YIDTDPNKVK AFRPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.624 176.600 0.040 0.000 1.382 3 E CA 0.000 56.417 56.400 0.028 0.000 0.976 3 E CB 0.000 29.713 29.700 0.022 0.000 0.812 4 K N 2.686 123.112 120.400 0.044 0.000 2.473 4 K HA -0.048 4.277 4.320 0.008 0.000 0.277 4 K C 0.107 176.746 176.600 0.065 0.000 1.052 4 K CA 0.605 56.922 56.287 0.049 0.000 1.114 4 K CB 0.523 33.052 32.500 0.048 0.000 0.869 4 K HN 0.019 nan 8.250 nan 0.000 0.481 5 K N 2.726 123.161 120.400 0.059 0.000 2.270 5 K HA 0.185 4.510 4.320 0.008 0.000 0.276 5 K C -0.880 175.769 176.600 0.081 0.000 1.023 5 K CA -0.436 55.893 56.287 0.070 0.000 0.955 5 K CB 0.915 33.449 32.500 0.057 0.000 0.975 5 K HN 0.606 nan 8.250 nan 0.000 0.471 6 A N 3.860 126.744 122.820 0.107 0.000 2.302 6 A HA 0.388 4.713 4.320 0.008 0.000 0.295 6 A C -0.869 176.803 177.584 0.146 0.000 1.235 6 A CA -0.617 51.490 52.037 0.117 0.000 0.876 6 A CB 0.456 19.538 19.000 0.137 0.000 1.133 6 A HN 0.439 nan 8.150 nan 0.000 0.533 7 V N 4.794 124.773 119.914 0.108 0.000 2.483 7 V HA 0.405 4.530 4.120 0.008 0.000 0.297 7 V C -0.328 175.821 176.094 0.092 0.000 1.027 7 V CA -0.214 62.156 62.300 0.118 0.000 0.855 7 V CB 1.442 33.313 31.823 0.080 0.000 0.995 7 V HN 0.760 nan 8.190 nan 0.000 0.424 8 I N 3.704 124.348 120.570 0.123 0.000 2.406 8 I HA 0.597 4.772 4.170 0.008 0.000 0.290 8 I C 0.816 176.984 176.117 0.086 0.000 0.999 8 I CA -0.380 60.958 61.300 0.063 0.000 1.124 8 I CB 1.928 39.923 38.000 -0.008 0.000 1.289 8 I HN 0.725 nan 8.210 nan 0.000 0.441 9 G N 5.294 114.128 108.800 0.056 0.000 2.377 9 G HA2 0.549 4.514 3.960 0.008 0.000 0.299 9 G HA3 0.549 4.514 3.960 0.008 0.000 0.299 9 G C -0.781 174.165 174.900 0.078 0.000 1.150 9 G CA -0.261 44.881 45.100 0.069 0.000 0.847 9 G HN 0.356 nan 8.290 nan 0.000 0.501 10 V N 2.510 122.501 119.914 0.128 0.000 2.409 10 V HA 0.340 4.464 4.120 0.008 0.000 0.290 10 V C -0.434 175.758 176.094 0.164 0.000 1.017 10 V CA -0.606 61.791 62.300 0.162 0.000 0.841 10 V CB 1.636 33.600 31.823 0.235 0.000 1.003 10 V HN 0.549 nan 8.190 nan 0.000 0.426 11 V N 3.724 123.690 119.914 0.087 0.000 2.378 11 V HA 0.418 4.543 4.120 0.008 0.000 0.288 11 V C 0.298 176.415 176.094 0.040 0.000 1.016 11 V CA -0.336 61.981 62.300 0.029 0.000 0.840 11 V CB 1.886 33.708 31.823 -0.001 0.000 0.994 11 V HN 0.845 nan 8.190 nan 0.000 0.431 12 T N 6.689 121.260 114.554 0.028 0.000 2.744 12 T HA 0.572 4.926 4.350 0.008 0.000 0.291 12 T C -0.011 174.695 174.700 0.009 0.000 0.957 12 T CA 0.041 62.173 62.100 0.054 0.000 1.002 12 T CB 0.418 69.353 68.868 0.111 0.000 0.919 12 T HN 0.418 nan 8.240 nan 0.000 0.468 13 I N 3.459 124.041 120.570 0.021 0.000 2.337 13 I HA 0.455 4.630 4.170 0.008 0.000 0.285 13 I C 0.242 176.370 176.117 0.019 0.000 1.041 13 I CA -0.297 61.006 61.300 0.005 0.000 1.199 13 I CB 0.911 38.913 38.000 0.004 0.000 1.370 13 I HN 0.512 nan 8.210 nan 0.000 0.470 14 S N 3.611 119.311 115.700 -0.000 0.000 2.605 14 S HA 0.137 4.612 4.470 0.008 0.000 0.279 14 S C 0.140 174.702 174.600 -0.063 0.000 1.166 14 S CA -0.682 57.518 58.200 -0.001 0.000 0.975 14 S CB 1.425 64.656 63.200 0.052 0.000 1.111 14 S HN 0.721 nan 8.310 nan 0.000 0.465 15 D N 3.383 123.750 120.400 -0.056 0.000 2.092 15 D HA -0.093 4.552 4.640 0.008 0.000 0.193 15 D C 1.826 178.037 176.300 -0.148 0.000 0.994 15 D CA 1.766 55.719 54.000 -0.078 0.000 0.828 15 D CB 0.195 40.966 40.800 -0.048 0.000 0.963 15 D HN 0.500 nan 8.370 nan 0.000 0.450 16 R N 0.342 120.714 120.500 -0.213 0.000 2.080 16 R HA 0.021 4.366 4.340 0.008 0.000 0.236 16 R C 2.313 178.253 176.300 -0.601 0.000 1.137 16 R CA 1.574 57.425 56.100 -0.414 0.000 0.943 16 R CB -1.071 28.890 30.300 -0.564 0.000 0.846 16 R HN 0.255 nan 8.270 nan 0.000 0.431 17 A N 0.291 122.697 122.820 -0.691 0.000 1.908 17 A HA -0.216 4.109 4.320 0.008 0.000 0.218 17 A C 2.158 179.617 177.584 -0.208 0.000 1.181 17 A CA 2.212 53.983 52.037 -0.442 0.000 0.627 17 A CB -0.936 17.983 19.000 -0.136 0.000 0.818 17 A HN 0.490 nan 8.150 nan 0.000 0.445 18 S N -0.861 114.742 115.700 -0.163 0.000 2.423 18 S HA -0.067 4.408 4.470 0.008 0.000 0.231 18 S C 1.609 176.148 174.600 -0.102 0.000 1.014 18 S CA 1.202 59.337 58.200 -0.110 0.000 0.965 18 S CB -0.122 63.024 63.200 -0.090 0.000 0.785 18 S HN 0.434 nan 8.310 nan 0.000 0.495 19 K N 0.829 121.152 120.400 -0.129 0.000 2.400 19 K HA 0.224 4.548 4.320 0.008 0.000 0.194 19 K C 1.491 178.036 176.600 -0.092 0.000 1.033 19 K CA 0.698 56.925 56.287 -0.100 0.000 1.021 19 K CB -0.483 31.956 32.500 -0.102 0.000 0.808 19 K HN 0.619 nan 8.250 nan 0.000 0.505 20 G N 1.689 110.418 108.800 -0.119 0.000 2.143 20 G HA2 -0.261 3.704 3.960 0.008 0.000 0.249 20 G HA3 -0.261 3.704 3.960 0.008 0.000 0.249 20 G C 0.905 175.761 174.900 -0.074 0.000 0.981 20 G CA 0.389 45.443 45.100 -0.076 0.000 0.665 20 G HN 0.311 nan 8.290 nan 0.000 0.528 21 I N -0.684 119.801 120.570 -0.141 0.000 2.361 21 I HA 0.058 4.233 4.170 0.008 0.000 0.251 21 I C 1.237 177.368 176.117 0.023 0.000 1.133 21 I CA 1.617 62.867 61.300 -0.083 0.000 1.413 21 I CB -0.233 37.696 38.000 -0.119 0.000 1.073 21 I HN 0.534 nan 8.210 nan 0.000 0.424 22 Y N -1.005 119.304 120.300 0.016 0.000 2.597 22 Y HA 0.528 5.082 4.550 0.007 0.000 0.340 22 Y C -0.423 175.492 175.900 0.026 0.000 1.097 22 Y CA -2.624 55.488 58.100 0.019 0.000 1.037 22 Y CB 0.281 38.752 38.460 0.017 0.000 1.305 22 Y HN -0.094 nan 8.280 nan 0.000 0.463 23 E N 1.250 121.653 120.200 0.338 0.000 2.384 23 E HA 0.007 4.362 4.350 0.008 0.000 0.266 23 E C -0.902 175.872 176.600 0.291 0.000 1.012 23 E CA -0.208 56.330 56.400 0.230 0.000 0.901 23 E CB 0.554 30.331 29.700 0.129 0.000 0.967 23 E HN 0.713 nan 8.360 nan 0.000 0.435 24 D N 5.146 125.684 120.400 0.231 0.000 2.508 24 D HA 0.017 4.661 4.640 0.008 0.000 0.224 24 D C 1.087 177.473 176.300 0.143 0.000 1.171 24 D CA -0.136 54.002 54.000 0.231 0.000 1.006 24 D CB -0.300 40.654 40.800 0.257 0.000 1.073 24 D HN 0.537 nan 8.370 nan 0.000 0.513 25 I N -0.637 119.991 120.570 0.096 0.000 2.928 25 I HA -0.064 4.111 4.170 0.008 0.000 0.266 25 I C 1.465 177.608 176.117 0.043 0.000 1.234 25 I CA 0.050 61.377 61.300 0.045 0.000 1.483 25 I CB -0.044 37.960 38.000 0.007 0.000 1.097 25 I HN 0.025 nan 8.210 nan 0.000 0.455 26 S N 2.097 117.837 115.700 0.066 0.000 2.345 26 S HA 0.001 4.476 4.470 0.008 0.000 0.219 26 S C 2.131 176.774 174.600 0.071 0.000 1.031 26 S CA 1.370 59.606 58.200 0.061 0.000 0.984 26 S CB -0.825 62.420 63.200 0.075 0.000 0.874 26 S HN 0.681 nan 8.310 nan 0.000 0.451 27 G N 1.886 110.757 108.800 0.119 0.000 2.442 27 G HA2 -0.263 3.702 3.960 0.008 0.000 0.219 27 G HA3 -0.263 3.702 3.960 0.008 0.000 0.219 27 G C 1.303 176.190 174.900 -0.021 0.000 1.141 27 G CA 1.134 46.307 45.100 0.123 0.000 0.763 27 G HN 0.496 nan 8.290 nan 0.000 0.554 28 K N 0.683 121.065 120.400 -0.030 0.000 2.057 28 K HA 0.043 4.368 4.320 0.008 0.000 0.207 28 K C 2.748 179.345 176.600 -0.005 0.000 1.049 28 K CA 1.312 57.566 56.287 -0.055 0.000 0.931 28 K CB -0.359 32.126 32.500 -0.025 0.000 0.714 28 K HN 0.187 nan 8.250 nan 0.000 0.440 29 A N 1.439 124.272 122.820 0.021 0.000 1.908 29 A HA -0.133 4.191 4.320 0.008 0.000 0.218 29 A C 2.094 179.720 177.584 0.071 0.000 1.181 29 A CA 1.521 53.585 52.037 0.045 0.000 0.627 29 A CB -0.526 18.494 19.000 0.034 0.000 0.818 29 A HN 0.373 nan 8.150 nan 0.000 0.445 30 I N -0.466 120.133 120.570 0.048 0.000 2.202 30 I HA -0.229 3.946 4.170 0.008 0.000 0.242 30 I C 2.292 178.469 176.117 0.100 0.000 1.091 30 I CA 1.254 62.588 61.300 0.057 0.000 1.368 30 I CB -0.315 37.708 38.000 0.038 0.000 1.058 30 I HN 0.293 nan 8.210 nan 0.000 0.410 31 I N 0.650 121.254 120.570 0.056 0.000 2.226 31 I HA -0.294 3.881 4.170 0.008 0.000 0.245 31 I C 2.041 178.219 176.117 0.103 0.000 1.100 31 I CA 1.337 62.678 61.300 0.068 0.000 1.374 31 I CB -0.533 37.449 38.000 -0.030 0.000 1.057 31 I HN 0.223 nan 8.210 nan 0.000 0.413 32 D N 0.170 120.616 120.400 0.077 0.000 2.123 32 D HA -0.241 4.404 4.640 0.008 0.000 0.196 32 D C 1.936 178.298 176.300 0.103 0.000 0.992 32 D CA 1.385 55.429 54.000 0.073 0.000 0.833 32 D CB -0.393 40.439 40.800 0.054 0.000 0.954 32 D HN 0.379 nan 8.370 nan 0.000 0.455 33 Y N 1.141 121.453 120.300 0.021 0.000 2.145 33 Y HA -0.157 4.398 4.550 0.008 0.000 0.286 33 Y C 2.202 178.114 175.900 0.020 0.000 1.145 33 Y CA 1.311 59.420 58.100 0.016 0.000 1.148 33 Y CB -0.214 38.249 38.460 0.005 0.000 0.981 33 Y HN -0.083 nan 8.280 nan 0.000 0.507 34 L N -0.031 121.335 121.223 0.239 0.000 2.017 34 L HA -0.249 4.096 4.340 0.008 0.000 0.208 34 L C 2.464 179.443 176.870 0.180 0.000 1.073 34 L CA 1.362 56.272 54.840 0.117 0.000 0.745 34 L CB -0.591 41.493 42.059 0.041 0.000 0.894 34 L HN 0.107 nan 8.230 nan 0.000 0.432 35 K N -0.115 120.445 120.400 0.267 0.000 2.147 35 K HA -0.219 4.106 4.320 0.008 0.000 0.205 35 K C 1.671 178.329 176.600 0.097 0.000 1.049 35 K CA 1.619 58.051 56.287 0.242 0.000 0.936 35 K CB -0.394 32.178 32.500 0.121 0.000 0.722 35 K HN 0.312 nan 8.250 nan 0.000 0.446 36 D N 0.334 120.733 120.400 -0.002 0.000 2.162 36 D HA -0.114 4.531 4.640 0.008 0.000 0.203 36 D C 1.698 177.924 176.300 -0.124 0.000 0.967 36 D CA 0.970 54.921 54.000 -0.081 0.000 0.840 36 D CB 0.412 41.126 40.800 -0.144 0.000 0.972 36 D HN 0.047 nan 8.370 nan 0.000 0.482 37 V N -1.419 118.381 119.914 -0.191 0.000 3.431 37 V HA 0.329 4.454 4.120 0.008 0.000 0.253 37 V C 0.997 177.049 176.094 -0.069 0.000 1.184 37 V CA -0.195 61.997 62.300 -0.180 0.000 1.104 37 V CB -0.293 31.331 31.823 -0.331 0.000 0.799 37 V HN -0.001 nan 8.190 nan 0.000 0.462 38 I N 1.268 121.829 120.570 -0.015 0.000 2.379 38 I HA 0.224 4.399 4.170 0.008 0.000 0.290 38 I C 1.218 177.396 176.117 0.102 0.000 1.063 38 I CA 0.090 61.402 61.300 0.020 0.000 1.351 38 I CB 1.345 39.308 38.000 -0.062 0.000 1.410 38 I HN 0.176 nan 8.210 nan 0.000 0.505 39 I N 4.030 124.630 120.570 0.050 0.000 2.277 39 I HA -0.109 4.066 4.170 0.008 0.000 0.243 39 I C 1.512 177.683 176.117 0.091 0.000 1.094 39 I CA 0.667 62.002 61.300 0.059 0.000 1.393 39 I CB -0.145 37.876 38.000 0.035 0.000 1.078 39 I HN 0.670 nan 8.210 nan 0.000 0.417 40 T N 0.521 115.125 114.554 0.084 0.000 2.855 40 T HA 0.140 4.495 4.350 0.008 0.000 0.314 40 T C -2.183 172.637 174.700 0.201 0.000 1.077 40 T CA -1.284 60.885 62.100 0.115 0.000 1.095 40 T CB 0.110 69.007 68.868 0.047 0.000 0.987 40 T HN 0.027 nan 8.240 nan 0.000 0.546 41 P HA 0.413 nan 4.420 nan 0.000 0.275 41 P C -0.911 176.528 177.300 0.232 0.000 1.228 41 P CA -0.367 62.802 63.100 0.115 0.000 0.786 41 P CB 0.215 31.951 31.700 0.060 0.000 0.927 42 F N -1.838 118.120 119.950 0.014 0.000 2.725 42 F HA 0.566 5.100 4.527 0.011 0.000 0.309 42 F C -1.428 174.382 175.800 0.017 0.000 1.132 42 F CA -1.172 56.837 58.000 0.015 0.000 0.957 42 F CB 1.308 40.314 39.000 0.010 0.000 1.286 42 F HN 0.333 nan 8.300 nan 0.000 0.440 43 E N 1.609 121.920 120.200 0.184 0.000 2.249 43 E HA 0.781 5.135 4.350 0.008 0.000 0.263 43 E C -1.865 174.879 176.600 0.240 0.000 0.950 43 E CA -1.094 55.357 56.400 0.085 0.000 0.827 43 E CB 2.436 32.173 29.700 0.062 0.000 1.220 43 E HN 0.658 nan 8.360 nan 0.000 0.411 44 V N 2.708 122.716 119.914 0.157 0.000 2.540 44 V HA 0.288 4.412 4.120 0.008 0.000 0.302 44 V C -0.831 175.348 176.094 0.142 0.000 1.035 44 V CA -0.770 61.644 62.300 0.190 0.000 0.873 44 V CB 1.811 33.749 31.823 0.191 0.000 0.992 44 V HN 0.640 nan 8.190 nan 0.000 0.428 45 E N 3.717 124.003 120.200 0.144 0.000 2.121 45 E HA 0.261 4.616 4.350 0.008 0.000 0.255 45 E C -1.390 175.313 176.600 0.172 0.000 0.906 45 E CA -0.475 56.000 56.400 0.125 0.000 0.745 45 E CB 1.678 31.426 29.700 0.081 0.000 1.155 45 E HN 0.597 nan 8.360 nan 0.000 0.424 46 Y N 3.652 123.975 120.300 0.038 0.000 2.308 46 Y HA 0.383 4.937 4.550 0.007 0.000 0.329 46 Y C -0.490 175.424 175.900 0.023 0.000 1.111 46 Y CA -0.509 57.611 58.100 0.034 0.000 1.179 46 Y CB 0.702 39.185 38.460 0.038 0.000 1.201 46 Y HN 0.204 nan 8.280 nan 0.000 0.483 47 R N 4.728 124.965 120.500 -0.439 0.000 2.604 47 R HA 0.568 4.913 4.340 0.008 0.000 0.281 47 R C -1.955 174.038 176.300 -0.512 0.000 1.020 47 R CA -1.028 54.806 56.100 -0.442 0.000 0.899 47 R CB 1.792 31.987 30.300 -0.175 0.000 1.205 47 R HN 0.510 nan 8.270 nan 0.000 0.450 48 V N 4.744 124.399 119.914 -0.432 0.000 2.407 48 V HA 0.564 4.689 4.120 0.008 0.000 0.291 48 V C 0.151 176.153 176.094 -0.153 0.000 1.018 48 V CA -0.702 61.441 62.300 -0.262 0.000 0.842 48 V CB 1.615 33.300 31.823 -0.229 0.000 0.996 48 V HN 0.678 nan 8.190 nan 0.000 0.426 49 I N 3.325 123.834 120.570 -0.102 0.000 2.934 49 I HA 0.790 4.965 4.170 0.008 0.000 0.306 49 I C -2.751 173.332 176.117 -0.057 0.000 1.110 49 I CA -2.662 58.593 61.300 -0.075 0.000 1.019 49 I CB 2.881 40.843 38.000 -0.064 0.000 1.227 49 I HN 0.326 nan 8.210 nan 0.000 0.434 50 P HA 0.081 nan 4.420 nan 0.000 0.274 50 P C -0.935 176.346 177.300 -0.031 0.000 1.256 50 P CA -0.080 62.993 63.100 -0.045 0.000 0.795 50 P CB 0.502 32.175 31.700 -0.044 0.000 1.038 51 D N -0.261 120.126 120.400 -0.023 0.000 2.688 51 D HA 0.045 4.690 4.640 0.008 0.000 0.228 51 D C -0.480 175.811 176.300 -0.015 0.000 1.116 51 D CA -0.038 53.953 54.000 -0.015 0.000 1.023 51 D CB -0.668 40.129 40.800 -0.006 0.000 1.100 51 D HN 0.297 nan 8.370 nan 0.000 0.487 52 E N 0.986 121.175 120.200 -0.018 0.000 2.092 52 E HA 0.159 4.514 4.350 0.008 0.000 0.271 52 E C 0.886 177.477 176.600 -0.016 0.000 0.919 52 E CA -0.826 55.564 56.400 -0.017 0.000 0.760 52 E CB 1.997 31.685 29.700 -0.019 0.000 1.106 52 E HN 0.045 nan 8.360 nan 0.000 0.408 53 R N 3.593 124.086 120.500 -0.013 0.000 2.159 53 R HA -0.275 4.070 4.340 0.008 0.000 0.249 53 R C 1.638 177.930 176.300 -0.014 0.000 1.136 53 R CA 2.788 58.881 56.100 -0.012 0.000 0.951 53 R CB -0.343 29.951 30.300 -0.010 0.000 0.876 53 R HN 0.723 nan 8.270 nan 0.000 0.440 54 D N -0.192 120.200 120.400 -0.013 0.000 2.144 54 D HA -0.194 4.451 4.640 0.008 0.000 0.199 54 D C 1.933 178.224 176.300 -0.016 0.000 0.984 54 D CA 1.328 55.319 54.000 -0.014 0.000 0.834 54 D CB -0.503 40.290 40.800 -0.013 0.000 0.955 54 D HN 0.377 nan 8.370 nan 0.000 0.465 55 L N 0.691 121.902 121.223 -0.019 0.000 2.141 55 L HA 0.007 4.352 4.340 0.008 0.000 0.209 55 L C 2.378 179.234 176.870 -0.024 0.000 1.094 55 L CA 1.061 55.888 54.840 -0.023 0.000 0.763 55 L CB -0.443 41.600 42.059 -0.026 0.000 0.908 55 L HN 0.018 nan 8.230 nan 0.000 0.437 56 I N -0.771 119.786 120.570 -0.021 0.000 2.163 56 I HA -0.265 3.909 4.170 0.008 0.000 0.240 56 I C 2.372 178.477 176.117 -0.020 0.000 1.081 56 I CA 1.375 62.662 61.300 -0.021 0.000 1.353 56 I CB -0.428 37.562 38.000 -0.018 0.000 1.054 56 I HN 0.292 nan 8.210 nan 0.000 0.407 57 E N 1.132 121.321 120.200 -0.018 0.000 2.058 57 E HA -0.250 4.105 4.350 0.008 0.000 0.194 57 E C 2.189 178.779 176.600 -0.017 0.000 0.997 57 E CA 1.325 57.714 56.400 -0.017 0.000 0.801 57 E CB -0.064 29.627 29.700 -0.015 0.000 0.746 57 E HN 0.429 nan 8.360 nan 0.000 0.450 58 K N 0.021 120.411 120.400 -0.017 0.000 2.097 58 K HA -0.097 4.228 4.320 0.008 0.000 0.206 58 K C 2.231 178.820 176.600 -0.018 0.000 1.049 58 K CA 1.551 57.828 56.287 -0.016 0.000 0.933 58 K CB -0.091 32.399 32.500 -0.017 0.000 0.717 58 K HN 0.038 nan 8.250 nan 0.000 0.442 59 T N 1.618 116.159 114.554 -0.021 0.000 2.812 59 T HA -0.029 4.326 4.350 0.008 0.000 0.264 59 T C 1.801 176.490 174.700 -0.019 0.000 1.042 59 T CA 0.844 62.930 62.100 -0.023 0.000 1.140 59 T CB -0.094 68.756 68.868 -0.031 0.000 0.870 59 T HN 0.090 nan 8.240 nan 0.000 0.445 60 L N 0.318 121.530 121.223 -0.019 0.000 2.046 60 L HA -0.015 4.330 4.340 0.008 0.000 0.208 60 L C 2.444 179.305 176.870 -0.016 0.000 1.077 60 L CA 1.233 56.062 54.840 -0.018 0.000 0.747 60 L CB -0.562 41.484 42.059 -0.022 0.000 0.896 60 L HN 0.259 nan 8.230 nan 0.000 0.432 61 I N -0.333 120.228 120.570 -0.015 0.000 2.226 61 I HA -0.283 3.892 4.170 0.008 0.000 0.245 61 I C 2.657 178.768 176.117 -0.010 0.000 1.100 61 I CA 1.254 62.546 61.300 -0.013 0.000 1.374 61 I CB -0.279 37.713 38.000 -0.013 0.000 1.057 61 I HN 0.356 nan 8.210 nan 0.000 0.413 62 E N 1.420 121.615 120.200 -0.010 0.000 2.058 62 E HA -0.227 4.128 4.350 0.008 0.000 0.194 62 E C 2.392 178.991 176.600 -0.002 0.000 0.997 62 E CA 1.272 57.668 56.400 -0.007 0.000 0.801 62 E CB -0.002 29.693 29.700 -0.009 0.000 0.746 62 E HN 0.451 nan 8.360 nan 0.000 0.450 63 L N 0.276 121.498 121.223 -0.003 0.000 2.017 63 L HA -0.181 4.164 4.340 0.008 0.000 0.208 63 L C 2.711 179.583 176.870 0.004 0.000 1.073 63 L CA 1.223 56.065 54.840 0.004 0.000 0.745 63 L CB -0.518 41.544 42.059 0.005 0.000 0.894 63 L HN 0.219 nan 8.230 nan 0.000 0.432 64 A N -0.050 122.768 122.820 -0.003 0.000 1.854 64 A HA -0.189 4.136 4.320 0.008 0.000 0.214 64 A C 1.892 179.475 177.584 -0.002 0.000 1.192 64 A CA 1.913 53.948 52.037 -0.004 0.000 0.611 64 A CB -0.492 18.501 19.000 -0.012 0.000 0.832 64 A HN 0.341 nan 8.150 nan 0.000 0.442 65 D N -0.455 119.943 120.400 -0.003 0.000 2.110 65 D HA -0.051 4.594 4.640 0.008 0.000 0.202 65 D C 2.006 178.307 176.300 0.002 0.000 0.975 65 D CA 1.470 55.469 54.000 -0.002 0.000 0.839 65 D CB -0.351 40.447 40.800 -0.004 0.000 0.996 65 D HN 0.633 nan 8.370 nan 0.000 0.464 66 E N -0.047 120.154 120.200 0.002 0.000 2.122 66 E HA 0.003 4.358 4.350 0.008 0.000 0.190 66 E C 1.453 178.058 176.600 0.009 0.000 0.977 66 E CA 0.556 56.958 56.400 0.004 0.000 0.820 66 E CB 0.285 29.986 29.700 0.002 0.000 0.770 66 E HN 0.012 nan 8.360 nan 0.000 0.462 67 K N -0.222 120.185 120.400 0.011 0.000 2.404 67 K HA 0.107 4.432 4.320 0.008 0.000 0.194 67 K C 0.845 177.459 176.600 0.022 0.000 1.023 67 K CA 0.578 56.876 56.287 0.018 0.000 1.094 67 K CB 0.830 33.344 32.500 0.023 0.000 0.841 67 K HN 0.232 nan 8.250 nan 0.000 0.523 68 G N 2.142 110.952 108.800 0.017 0.000 2.273 68 G HA2 -0.296 3.668 3.960 0.008 0.000 0.280 68 G HA3 -0.296 3.668 3.960 0.008 0.000 0.280 68 G C 0.339 175.253 174.900 0.023 0.000 1.047 68 G CA 0.189 45.300 45.100 0.018 0.000 0.869 68 G HN 0.305 nan 8.290 nan 0.000 0.502 69 C N 0.006 119.318 119.300 0.020 0.000 2.662 69 C HA 0.466 4.930 4.460 0.008 0.000 0.420 69 C C 2.016 177.012 174.990 0.011 0.000 1.314 69 C CA 0.512 59.543 59.018 0.022 0.000 1.963 69 C CB 1.209 28.960 27.740 0.018 0.000 2.686 69 C HN 0.583 nan 8.230 nan 0.000 0.609 70 S N 0.643 116.350 115.700 0.010 0.000 2.511 70 S HA 0.233 4.708 4.470 0.008 0.000 0.214 70 S C -0.110 174.478 174.600 -0.019 0.000 0.997 70 S CA 0.044 58.244 58.200 -0.001 0.000 0.908 70 S CB -0.031 63.174 63.200 0.008 0.000 0.803 70 S HN 0.634 nan 8.310 nan 0.000 0.504 71 L N 0.914 122.125 121.223 -0.020 0.000 2.505 71 L HA 0.616 4.961 4.340 0.008 0.000 0.259 71 L C -2.075 174.780 176.870 -0.025 0.000 0.952 71 L CA -0.436 54.382 54.840 -0.036 0.000 0.840 71 L CB 1.583 43.614 42.059 -0.047 0.000 1.358 71 L HN -0.005 nan 8.230 nan 0.000 0.409 72 I N 5.427 125.975 120.570 -0.036 0.000 2.534 72 I HA 0.436 4.610 4.170 0.008 0.000 0.288 72 I C -1.184 174.915 176.117 -0.030 0.000 1.077 72 I CA -0.504 60.784 61.300 -0.020 0.000 1.051 72 I CB 1.990 39.977 38.000 -0.021 0.000 1.234 72 I HN 0.432 nan 8.210 nan 0.000 0.425 73 L N 5.850 127.068 121.223 -0.008 0.000 2.305 73 L HA 0.549 4.894 4.340 0.008 0.000 0.284 73 L C 0.230 177.106 176.870 0.009 0.000 1.013 73 L CA -0.501 54.333 54.840 -0.010 0.000 0.819 73 L CB 1.920 43.975 42.059 -0.007 0.000 1.227 73 L HN 0.613 nan 8.230 nan 0.000 0.417 74 T N -1.148 113.405 114.554 -0.001 0.000 2.945 74 T HA 0.602 4.957 4.350 0.008 0.000 0.286 74 T C -0.225 174.484 174.700 0.016 0.000 1.025 74 T CA -0.715 61.391 62.100 0.010 0.000 1.039 74 T CB 2.179 71.045 68.868 -0.003 0.000 1.068 74 T HN 0.493 nan 8.240 nan 0.000 0.497 75 T N 0.082 114.654 114.554 0.030 0.000 2.991 75 T HA 0.655 5.010 4.350 0.008 0.000 0.303 75 T C -0.156 174.568 174.700 0.040 0.000 1.015 75 T CA 0.718 62.838 62.100 0.034 0.000 1.007 75 T CB 0.293 69.190 68.868 0.049 0.000 1.034 75 T HN 1.999 nan 8.240 nan 0.000 0.446 76 G N 2.004 110.824 108.800 0.033 0.000 2.617 76 G HA2 0.420 4.385 3.960 0.008 0.000 0.686 76 G HA3 0.420 4.385 3.960 0.008 0.000 0.686 76 G C 0.575 175.489 174.900 0.024 0.000 1.214 76 G CA 0.351 45.473 45.100 0.037 0.000 0.796 76 G HN 2.140 nan 8.290 nan 0.000 0.654 77 G N -0.754 108.060 108.800 0.025 0.000 2.246 77 G HA2 0.138 4.103 3.960 0.008 0.000 0.273 77 G HA3 0.138 4.103 3.960 0.008 0.000 0.273 77 G C 0.943 175.849 174.900 0.011 0.000 1.055 77 G CA 1.615 46.725 45.100 0.016 0.000 0.851 77 G HN 2.584 nan 8.290 nan 0.000 0.500 78 T N -2.872 111.689 114.554 0.011 0.000 3.132 78 T HA 0.592 4.947 4.350 0.008 0.000 0.274 78 T C 1.275 175.980 174.700 0.008 0.000 1.011 78 T CA 0.849 62.954 62.100 0.008 0.000 0.899 78 T CB 1.180 70.053 68.868 0.008 0.000 1.089 78 T HN 1.224 nan 8.240 nan 0.000 0.543 79 G N 2.284 111.089 108.800 0.009 0.000 2.532 79 G HA2 0.529 4.494 3.960 0.008 0.000 0.291 79 G HA3 0.529 4.494 3.960 0.008 0.000 0.291 79 G C -1.370 173.534 174.900 0.007 0.000 1.349 79 G CA -1.413 43.692 45.100 0.008 0.000 1.038 79 G HN 0.077 nan 8.290 nan 0.000 0.518 80 P HA 0.106 nan 4.420 nan 0.000 0.231 80 P C 0.881 178.185 177.300 0.005 0.000 1.168 80 P CA 0.688 63.792 63.100 0.005 0.000 0.779 80 P CB 0.059 31.761 31.700 0.005 0.000 0.844 81 A N 2.705 125.529 122.820 0.007 0.000 2.561 81 A HA 0.117 4.441 4.320 0.008 0.000 0.234 81 A C -0.697 176.890 177.584 0.005 0.000 1.055 81 A CA -0.662 51.379 52.037 0.007 0.000 0.756 81 A CB -0.619 18.387 19.000 0.009 0.000 0.986 81 A HN 0.120 nan 8.150 nan 0.000 0.505 82 P HA -0.220 nan 4.420 nan 0.000 0.219 82 P C 1.073 178.375 177.300 0.002 0.000 1.146 82 P CA 1.459 64.560 63.100 0.003 0.000 0.808 82 P CB -0.013 31.688 31.700 0.002 0.000 0.779 83 R N -0.554 119.948 120.500 0.003 0.000 2.275 83 R HA 0.066 4.411 4.340 0.008 0.000 0.199 83 R C -0.194 176.108 176.300 0.003 0.000 0.989 83 R CA 0.340 56.442 56.100 0.003 0.000 1.016 83 R CB -0.750 29.553 30.300 0.003 0.000 0.918 83 R HN -0.025 nan 8.270 nan 0.000 0.473 84 D N 2.203 122.606 120.400 0.005 0.000 2.435 84 D HA 0.037 4.681 4.640 0.008 0.000 0.230 84 D C 0.549 176.851 176.300 0.003 0.000 1.215 84 D CA 0.052 54.055 54.000 0.006 0.000 0.947 84 D CB 1.659 42.464 40.800 0.008 0.000 1.048 84 D HN 0.182 nan 8.370 nan 0.000 0.512 85 V N -0.060 119.854 119.914 0.000 0.000 3.176 85 V HA 0.117 4.242 4.120 0.008 0.000 0.332 85 V C 1.522 177.613 176.094 -0.005 0.000 1.414 85 V CA -0.282 62.017 62.300 -0.003 0.000 1.133 85 V CB 0.285 32.105 31.823 -0.004 0.000 1.088 85 V HN 0.172 nan 8.190 nan 0.000 0.473 86 T N 2.085 116.637 114.554 -0.003 0.000 2.746 86 T HA -0.033 4.322 4.350 0.008 0.000 0.267 86 T C -0.262 174.432 174.700 -0.010 0.000 1.039 86 T CA 2.494 64.590 62.100 -0.006 0.000 1.142 86 T CB -0.857 68.010 68.868 -0.003 0.000 0.866 86 T HN 0.515 nan 8.240 nan 0.000 0.444 87 P HA 0.008 nan 4.420 nan 0.000 0.217 87 P C 1.298 178.592 177.300 -0.010 0.000 1.151 87 P CA 0.974 64.069 63.100 -0.009 0.000 0.828 87 P CB 0.029 31.727 31.700 -0.003 0.000 0.788 88 E N -0.232 119.963 120.200 -0.008 0.000 2.077 88 E HA -0.145 4.209 4.350 0.008 0.000 0.193 88 E C 2.138 178.731 176.600 -0.011 0.000 0.989 88 E CA 1.588 57.983 56.400 -0.008 0.000 0.800 88 E CB -1.103 28.593 29.700 -0.006 0.000 0.746 88 E HN 0.106 nan 8.360 nan 0.000 0.452 89 A N 0.148 122.960 122.820 -0.013 0.000 1.902 89 A HA -0.193 4.132 4.320 0.008 0.000 0.217 89 A C 2.350 179.922 177.584 -0.019 0.000 1.181 89 A CA 2.024 54.052 52.037 -0.015 0.000 0.623 89 A CB -0.967 18.024 19.000 -0.015 0.000 0.818 89 A HN 0.267 nan 8.150 nan 0.000 0.443 90 T N 0.242 114.782 114.554 -0.022 0.000 2.708 90 T HA -0.139 4.215 4.350 0.008 0.000 0.266 90 T C 1.734 176.416 174.700 -0.030 0.000 1.037 90 T CA 1.592 63.673 62.100 -0.030 0.000 1.146 90 T CB -0.314 68.532 68.868 -0.037 0.000 0.865 90 T HN 0.648 nan 8.240 nan 0.000 0.435 91 E N 1.308 121.494 120.200 -0.024 0.000 2.110 91 E HA -0.060 4.295 4.350 0.008 0.000 0.193 91 E C 2.509 179.098 176.600 -0.018 0.000 0.988 91 E CA 0.957 57.345 56.400 -0.021 0.000 0.804 91 E CB -0.226 29.465 29.700 -0.014 0.000 0.745 91 E HN 0.491 nan 8.360 nan 0.000 0.458 92 A N 1.326 124.136 122.820 -0.017 0.000 2.067 92 A HA -0.102 4.223 4.320 0.008 0.000 0.219 92 A C 2.353 179.927 177.584 -0.016 0.000 1.158 92 A CA 1.394 53.422 52.037 -0.015 0.000 0.661 92 A CB -0.312 18.680 19.000 -0.013 0.000 0.801 92 A HN 0.236 nan 8.150 nan 0.000 0.452 93 V N -4.864 115.037 119.914 -0.020 0.000 3.643 93 V HA 0.247 4.371 4.120 0.008 0.000 0.280 93 V C 0.616 176.695 176.094 -0.024 0.000 1.351 93 V CA -0.472 61.815 62.300 -0.021 0.000 1.073 93 V CB -1.227 30.583 31.823 -0.022 0.000 0.863 93 V HN 0.363 nan 8.190 nan 0.000 0.436 94 C N 1.335 120.619 119.300 -0.027 0.000 2.364 94 C HA 0.513 4.977 4.460 0.008 0.000 0.356 94 C C 1.649 176.625 174.990 -0.024 0.000 1.201 94 C CA -0.065 58.934 59.018 -0.031 0.000 2.227 94 C CB 1.467 29.182 27.740 -0.042 0.000 2.387 94 C HN 0.625 nan 8.230 nan 0.000 0.546 95 E N 0.151 120.337 120.200 -0.023 0.000 2.276 95 E HA 0.050 4.404 4.350 0.008 0.000 0.193 95 E C 0.104 176.695 176.600 -0.015 0.000 0.983 95 E CA 0.715 57.105 56.400 -0.017 0.000 0.861 95 E CB 0.387 30.077 29.700 -0.016 0.000 0.817 95 E HN 0.488 nan 8.360 nan 0.000 0.485 96 K N 0.598 120.986 120.400 -0.020 0.000 2.513 96 K HA 0.314 4.638 4.320 0.008 0.000 0.251 96 K C -1.207 175.380 176.600 -0.022 0.000 0.939 96 K CA -0.559 55.719 56.287 -0.015 0.000 0.793 96 K CB 1.510 34.002 32.500 -0.013 0.000 1.241 96 K HN -0.125 nan 8.250 nan 0.000 0.431 97 M N 3.333 122.926 119.600 -0.012 0.000 2.528 97 M HA 0.436 4.921 4.480 0.008 0.000 0.318 97 M C -0.434 175.873 176.300 0.012 0.000 1.195 97 M CA -0.710 54.582 55.300 -0.013 0.000 1.000 97 M CB 0.844 33.441 32.600 -0.005 0.000 1.615 97 M HN 0.464 nan 8.290 nan 0.000 0.469 98 L N 4.066 125.303 121.223 0.024 0.000 2.408 98 L HA 0.284 4.629 4.340 0.008 0.000 0.257 98 L C -1.371 175.594 176.870 0.158 0.000 1.053 98 L CA -1.274 53.634 54.840 0.113 0.000 0.922 98 L CB 1.136 43.301 42.059 0.177 0.000 1.261 98 L HN 0.464 nan 8.230 nan 0.000 0.458 99 P HA -0.166 nan 4.420 nan 0.000 0.219 99 P C 1.464 178.827 177.300 0.104 0.000 1.146 99 P CA 1.234 64.387 63.100 0.089 0.000 0.808 99 P CB 0.369 32.101 31.700 0.053 0.000 0.779 100 G N -0.839 108.029 108.800 0.115 0.000 2.432 100 G HA2 -0.242 3.723 3.960 0.008 0.000 0.219 100 G HA3 -0.242 3.723 3.960 0.008 0.000 0.219 100 G C 1.300 176.212 174.900 0.020 0.000 1.135 100 G CA 0.262 45.390 45.100 0.046 0.000 0.767 100 G HN 0.148 nan 8.290 nan 0.000 0.550 101 F N 1.482 121.432 119.950 -0.000 0.000 2.084 101 F HA 0.061 4.584 4.527 -0.007 0.000 0.296 101 F C 2.927 178.722 175.800 -0.009 0.000 1.111 101 F CA 1.334 59.331 58.000 -0.005 0.000 1.224 101 F CB -0.712 38.284 39.000 -0.006 0.000 0.991 101 F HN 0.172 nan 8.300 nan 0.000 0.471 102 G N -0.604 108.310 108.800 0.190 0.000 2.440 102 G HA2 -0.239 3.726 3.960 0.008 0.000 0.218 102 G HA3 -0.239 3.726 3.960 0.008 0.000 0.218 102 G C 1.516 176.446 174.900 0.050 0.000 1.154 102 G CA 1.006 46.164 45.100 0.097 0.000 0.767 102 G HN 0.356 nan 8.290 nan 0.000 0.552 103 E N -0.381 119.841 120.200 0.038 0.000 2.038 103 E HA -0.124 4.231 4.350 0.008 0.000 0.195 103 E C 2.373 178.967 176.600 -0.009 0.000 1.000 103 E CA 1.003 57.408 56.400 0.010 0.000 0.803 103 E CB -0.229 29.473 29.700 0.003 0.000 0.750 103 E HN 0.330 nan 8.360 nan 0.000 0.448 104 L N 0.636 121.841 121.223 -0.031 0.000 2.056 104 L HA -0.140 4.205 4.340 0.008 0.000 0.207 104 L C 2.127 178.976 176.870 -0.035 0.000 1.078 104 L CA 1.711 56.517 54.840 -0.055 0.000 0.749 104 L CB -0.297 41.693 42.059 -0.115 0.000 0.901 104 L HN 0.172 nan 8.230 nan 0.000 0.433 105 M N -1.215 118.378 119.600 -0.012 0.000 2.159 105 M HA -0.216 4.269 4.480 0.008 0.000 0.263 105 M C 2.399 178.698 176.300 -0.002 0.000 1.063 105 M CA 1.610 56.910 55.300 0.000 0.000 1.110 105 M CB -0.420 32.199 32.600 0.032 0.000 1.374 105 M HN 0.213 nan 8.290 nan 0.000 0.411 106 R N -0.255 120.247 120.500 0.002 0.000 2.090 106 R HA -0.093 4.252 4.340 0.008 0.000 0.228 106 R C 2.383 178.679 176.300 -0.007 0.000 1.110 106 R CA 0.928 57.028 56.100 -0.000 0.000 0.973 106 R CB -0.149 30.154 30.300 0.004 0.000 0.869 106 R HN 0.399 nan 8.270 nan 0.000 0.440 107 Q N 0.257 120.049 119.800 -0.012 0.000 2.061 107 Q HA -0.137 4.207 4.340 0.008 0.000 0.204 107 Q C 2.267 178.256 176.000 -0.018 0.000 0.984 107 Q CA 1.433 57.226 55.803 -0.017 0.000 0.846 107 Q CB -0.343 28.381 28.738 -0.024 0.000 0.902 107 Q HN 0.199 nan 8.270 nan 0.000 0.421 108 V N 0.751 120.653 119.914 -0.021 0.000 2.343 108 V HA -0.215 3.909 4.120 0.008 0.000 0.247 108 V C 2.311 178.396 176.094 -0.015 0.000 1.051 108 V CA 1.903 64.191 62.300 -0.020 0.000 1.036 108 V CB -0.592 31.216 31.823 -0.025 0.000 0.654 108 V HN 0.275 nan 8.190 nan 0.000 0.451 109 S N -0.053 115.640 115.700 -0.012 0.000 2.402 109 S HA -0.123 4.352 4.470 0.008 0.000 0.229 109 S C 1.833 176.428 174.600 -0.008 0.000 1.021 109 S CA 1.090 59.285 58.200 -0.009 0.000 0.974 109 S CB -0.365 62.831 63.200 -0.007 0.000 0.800 109 S HN 0.405 nan 8.310 nan 0.000 0.484 110 L N 1.951 123.169 121.223 -0.008 0.000 2.265 110 L HA -0.028 4.317 4.340 0.008 0.000 0.215 110 L C 1.746 178.611 176.870 -0.008 0.000 1.117 110 L CA 1.600 56.435 54.840 -0.007 0.000 0.782 110 L CB -0.448 41.606 42.059 -0.008 0.000 0.914 110 L HN 0.143 nan 8.230 nan 0.000 0.441 111 K N -1.482 118.912 120.400 -0.009 0.000 2.362 111 K HA -0.169 4.156 4.320 0.008 0.000 0.200 111 K C 1.923 178.519 176.600 -0.007 0.000 1.046 111 K CA 0.950 57.232 56.287 -0.009 0.000 0.952 111 K CB 0.048 32.542 32.500 -0.010 0.000 0.753 111 K HN 0.280 nan 8.250 nan 0.000 0.466 112 Q N 0.198 119.994 119.800 -0.007 0.000 2.388 112 Q HA 0.029 4.374 4.340 0.008 0.000 0.204 112 Q C -0.042 175.955 176.000 -0.005 0.000 0.946 112 Q CA 0.603 56.403 55.803 -0.006 0.000 0.880 112 Q CB 0.994 29.728 28.738 -0.006 0.000 0.997 112 Q HN 0.111 nan 8.270 nan 0.000 0.552 113 V N -2.507 117.404 119.914 -0.005 0.000 2.971 113 V HA 0.531 4.656 4.120 0.008 0.000 0.309 113 V C -2.341 173.750 176.094 -0.004 0.000 1.130 113 V CA -1.563 60.734 62.300 -0.005 0.000 0.964 113 V CB 1.920 33.741 31.823 -0.004 0.000 1.029 113 V HN 0.051 nan 8.190 nan 0.000 0.427 114 P HA -0.050 nan 4.420 nan 0.000 0.229 114 P C 1.151 178.450 177.300 -0.002 0.000 1.160 114 P CA 1.642 64.740 63.100 -0.003 0.000 0.777 114 P CB -0.036 31.662 31.700 -0.003 0.000 0.814 115 T N -3.221 111.332 114.554 -0.002 0.000 3.163 115 T HA 0.210 4.565 4.350 0.008 0.000 0.260 115 T C 1.882 176.582 174.700 -0.001 0.000 1.156 115 T CA 0.599 62.698 62.100 -0.001 0.000 1.072 115 T CB -0.689 68.179 68.868 -0.001 0.000 0.937 115 T HN -0.001 nan 8.240 nan 0.000 0.528 116 A N 2.592 125.411 122.820 -0.001 0.000 2.024 116 A HA 0.051 4.375 4.320 0.008 0.000 0.220 116 A C 2.239 179.823 177.584 0.001 0.000 1.164 116 A CA 1.342 53.378 52.037 -0.001 0.000 0.643 116 A CB -0.942 18.056 19.000 -0.003 0.000 0.806 116 A HN 0.876 nan 8.150 nan 0.000 0.451 117 I N -3.374 117.196 120.570 0.001 0.000 3.334 117 I HA 0.009 4.184 4.170 0.008 0.000 0.282 117 I C 1.268 177.386 176.117 0.003 0.000 1.313 117 I CA 0.753 62.054 61.300 0.002 0.000 1.396 117 I CB -0.214 37.786 38.000 0.001 0.000 1.054 117 I HN 0.162 nan 8.210 nan 0.000 0.495 118 L N 0.465 121.689 121.223 0.003 0.000 2.567 118 L HA 0.175 4.520 4.340 0.008 0.000 0.225 118 L C 1.344 178.217 176.870 0.005 0.000 1.119 118 L CA -0.056 54.786 54.840 0.004 0.000 0.871 118 L CB -0.203 41.858 42.059 0.003 0.000 1.036 118 L HN 0.234 nan 8.230 nan 0.000 0.459 119 S N 0.636 116.339 115.700 0.006 0.000 2.548 119 S HA 0.200 4.675 4.470 0.008 0.000 0.277 119 S C 0.962 175.567 174.600 0.009 0.000 1.315 119 S CA -0.362 57.842 58.200 0.007 0.000 1.050 119 S CB 0.596 63.800 63.200 0.008 0.000 0.918 119 S HN 0.290 nan 8.310 nan 0.000 0.497 120 R N 2.484 122.989 120.500 0.009 0.000 2.546 120 R HA 0.167 4.512 4.340 0.008 0.000 0.320 120 R C 0.064 176.371 176.300 0.012 0.000 1.021 120 R CA -0.200 55.906 56.100 0.010 0.000 1.088 120 R CB 0.290 30.595 30.300 0.007 0.000 1.278 120 R HN 0.682 nan 8.270 nan 0.000 0.557 121 Q N 0.913 120.721 119.800 0.014 0.000 2.304 121 Q HA -0.023 4.322 4.340 0.008 0.000 0.301 121 Q C 0.217 176.233 176.000 0.025 0.000 1.063 121 Q CA 0.994 56.807 55.803 0.017 0.000 0.947 121 Q CB 0.901 29.652 28.738 0.023 0.000 1.201 121 Q HN -0.027 nan 8.270 nan 0.000 0.389 122 T N -0.287 114.275 114.554 0.013 0.000 2.654 122 T HA 0.834 5.189 4.350 0.008 0.000 0.289 122 T C -1.958 172.721 174.700 -0.035 0.000 1.062 122 T CA -0.107 62.002 62.100 0.014 0.000 1.041 122 T CB 1.628 70.498 68.868 0.003 0.000 1.417 122 T HN 0.672 nan 8.240 nan 0.000 0.510 123 A N -0.375 122.395 122.820 -0.084 0.000 2.574 123 A HA 0.889 5.214 4.320 0.008 0.000 0.297 123 A C -0.292 177.168 177.584 -0.206 0.000 1.062 123 A CA -0.036 51.848 52.037 -0.255 0.000 0.686 123 A CB 1.423 20.018 19.000 -0.676 0.000 1.285 123 A HN 1.391 nan 8.150 nan 0.000 0.403 124 G N -0.402 108.269 108.800 -0.215 0.000 2.645 124 G HA2 0.622 4.587 3.960 0.008 0.000 0.292 124 G HA3 0.622 4.587 3.960 0.008 0.000 0.292 124 G C -1.661 173.159 174.900 -0.134 0.000 1.415 124 G CA -0.559 44.458 45.100 -0.138 0.000 0.785 124 G HN 0.777 nan 8.290 nan 0.000 0.483 125 I N 0.208 120.726 120.570 -0.086 0.000 2.433 125 I HA 0.575 4.749 4.170 0.008 0.000 0.292 125 I C 0.029 176.116 176.117 -0.050 0.000 1.001 125 I CA -0.729 60.529 61.300 -0.070 0.000 1.119 125 I CB 2.292 40.259 38.000 -0.054 0.000 1.289 125 I HN 0.347 nan 8.210 nan 0.000 0.438 126 R N 4.780 125.253 120.500 -0.046 0.000 2.467 126 R HA 0.542 4.886 4.340 0.008 0.000 0.299 126 R C 0.348 176.631 176.300 -0.027 0.000 1.120 126 R CA 0.260 56.340 56.100 -0.033 0.000 0.940 126 R CB 1.094 31.375 30.300 -0.032 0.000 1.161 126 R HN 0.930 nan 8.270 nan 0.000 0.506 127 G N 2.214 111.000 108.800 -0.022 0.000 2.591 127 G HA2 -0.406 3.559 3.960 0.008 0.000 0.298 127 G HA3 -0.406 3.559 3.960 0.008 0.000 0.298 127 G C 0.284 175.172 174.900 -0.020 0.000 1.195 127 G CA 0.491 45.581 45.100 -0.018 0.000 0.989 127 G HN 0.796 nan 8.290 nan 0.000 0.551 128 S N -1.024 114.667 115.700 -0.016 0.000 2.622 128 S HA 0.469 4.943 4.470 0.008 0.000 0.236 128 S C 0.425 175.014 174.600 -0.018 0.000 0.956 128 S CA 0.664 58.855 58.200 -0.015 0.000 0.971 128 S CB -0.145 63.052 63.200 -0.006 0.000 0.782 128 S HN 1.504 nan 8.310 nan 0.000 0.468 129 C N 1.882 121.167 119.300 -0.026 0.000 2.408 129 C HA 0.773 5.238 4.460 0.008 0.000 0.321 129 C C -0.488 174.469 174.990 -0.055 0.000 1.245 129 C CA -1.072 57.926 59.018 -0.033 0.000 1.523 129 C CB 0.478 28.203 27.740 -0.026 0.000 2.178 129 C HN 0.690 nan 8.230 nan 0.000 0.488 130 L N 7.546 128.728 121.223 -0.068 0.000 2.289 130 L HA 0.715 5.060 4.340 0.008 0.000 0.285 130 L C -0.660 176.133 176.870 -0.128 0.000 1.049 130 L CA 0.088 54.859 54.840 -0.115 0.000 0.804 130 L CB 0.825 42.811 42.059 -0.120 0.000 1.195 130 L HN 0.642 nan 8.230 nan 0.000 0.428 131 I N 5.820 126.294 120.570 -0.161 0.000 2.406 131 I HA 0.493 4.667 4.170 0.008 0.000 0.290 131 I C -0.970 175.023 176.117 -0.205 0.000 0.999 131 I CA -0.825 60.391 61.300 -0.139 0.000 1.124 131 I CB 1.894 39.834 38.000 -0.098 0.000 1.289 131 I HN 0.286 nan 8.210 nan 0.000 0.441 132 V N 5.210 125.024 119.914 -0.167 0.000 2.588 132 V HA 0.302 4.426 4.120 0.008 0.000 0.304 132 V C -0.302 175.749 176.094 -0.073 0.000 1.042 132 V CA -0.859 61.339 62.300 -0.170 0.000 0.877 132 V CB 1.952 33.681 31.823 -0.157 0.000 0.996 132 V HN 0.693 nan 8.190 nan 0.000 0.425 133 N N 4.625 123.295 118.700 -0.049 0.000 2.422 133 N HA 0.591 5.336 4.740 0.008 0.000 0.264 133 N C -0.855 174.655 175.510 -0.000 0.000 1.063 133 N CA -0.445 52.594 53.050 -0.018 0.000 0.959 133 N CB 1.115 39.596 38.487 -0.011 0.000 1.087 133 N HN 0.514 nan 8.380 nan 0.000 0.483 134 L N 3.090 124.312 121.223 -0.003 0.000 2.331 134 L HA 0.624 4.969 4.340 0.008 0.000 0.268 134 L C -1.852 175.018 176.870 -0.001 0.000 1.015 134 L CA -2.047 52.789 54.840 -0.006 0.000 0.807 134 L CB 1.279 43.325 42.059 -0.022 0.000 1.293 134 L HN 0.344 nan 8.230 nan 0.000 0.451 135 P HA 0.107 nan 4.420 nan 0.000 0.297 135 P C -0.031 177.271 177.300 0.003 0.000 1.303 135 P CA -0.221 62.878 63.100 -0.002 0.000 0.753 135 P CB 0.865 32.560 31.700 -0.008 0.000 1.281 136 G N -0.737 108.065 108.800 0.004 0.000 2.559 136 G HA2 0.022 3.986 3.960 0.008 0.000 0.209 136 G HA3 0.022 3.986 3.960 0.008 0.000 0.209 136 G C 0.405 175.304 174.900 -0.002 0.000 1.151 136 G CA 0.024 45.130 45.100 0.009 0.000 0.824 136 G HN 0.353 nan 8.290 nan 0.000 0.543 137 K N 1.256 121.650 120.400 -0.011 0.000 2.401 137 K HA 0.171 4.496 4.320 0.008 0.000 0.278 137 K C -1.754 174.840 176.600 -0.011 0.000 1.018 137 K CA -1.393 54.884 56.287 -0.017 0.000 0.981 137 K CB 1.650 34.139 32.500 -0.019 0.000 0.933 137 K HN -0.084 nan 8.250 nan 0.000 0.477 138 P HA -0.250 nan 4.420 nan 0.000 0.216 138 P C 1.246 178.549 177.300 0.005 0.000 1.153 138 P CA 1.223 64.325 63.100 0.003 0.000 0.858 138 P CB 0.281 31.985 31.700 0.007 0.000 0.789 139 Q N 0.160 119.962 119.800 0.002 0.000 2.084 139 Q HA -0.147 4.197 4.340 0.008 0.000 0.202 139 Q C 2.159 178.158 176.000 -0.002 0.000 0.978 139 Q CA 2.492 58.298 55.803 0.006 0.000 0.844 139 Q CB -1.253 27.486 28.738 0.003 0.000 0.898 139 Q HN 0.268 nan 8.270 nan 0.000 0.426 140 S N -0.818 114.876 115.700 -0.010 0.000 2.402 140 S HA -0.078 4.397 4.470 0.008 0.000 0.229 140 S C 2.006 176.586 174.600 -0.032 0.000 1.021 140 S CA 0.990 59.180 58.200 -0.017 0.000 0.974 140 S CB -0.520 62.672 63.200 -0.014 0.000 0.800 140 S HN 0.451 nan 8.310 nan 0.000 0.484 141 I N 1.667 122.215 120.570 -0.037 0.000 2.226 141 I HA -0.149 4.026 4.170 0.008 0.000 0.245 141 I C 2.874 178.910 176.117 -0.135 0.000 1.100 141 I CA 1.439 62.694 61.300 -0.074 0.000 1.374 141 I CB -0.307 37.661 38.000 -0.055 0.000 1.057 141 I HN 0.358 nan 8.210 nan 0.000 0.413 142 K N 1.127 121.484 120.400 -0.071 0.000 2.002 142 K HA -0.159 4.166 4.320 0.008 0.000 0.209 142 K C 2.105 178.680 176.600 -0.043 0.000 1.048 142 K CA 1.582 57.845 56.287 -0.039 0.000 0.930 142 K CB -0.072 32.482 32.500 0.089 0.000 0.714 142 K HN 0.121 nan 8.250 nan 0.000 0.438 143 V N 1.195 121.098 119.914 -0.019 0.000 2.490 143 V HA -0.293 3.832 4.120 0.008 0.000 0.250 143 V C 2.623 178.693 176.094 -0.040 0.000 1.061 143 V CA 1.748 64.040 62.300 -0.012 0.000 1.064 143 V CB -0.542 31.276 31.823 -0.008 0.000 0.670 143 V HN 0.575 nan 8.190 nan 0.000 0.461 144 C N -0.352 118.906 119.300 -0.069 0.000 2.453 144 C HA -0.080 4.385 4.460 0.008 0.000 0.277 144 C C 2.578 177.504 174.990 -0.106 0.000 1.262 144 C CA 0.957 59.932 59.018 -0.072 0.000 1.718 144 C CB -0.997 26.704 27.740 -0.065 0.000 2.031 144 C HN 0.562 nan 8.230 nan 0.000 0.480 145 L N 0.599 121.686 121.223 -0.228 0.000 2.093 145 L HA -0.087 4.258 4.340 0.008 0.000 0.208 145 L C 2.334 179.130 176.870 -0.123 0.000 1.085 145 L CA 1.603 56.246 54.840 -0.327 0.000 0.755 145 L CB -0.739 40.737 42.059 -0.971 0.000 0.904 145 L HN 0.346 nan 8.230 nan 0.000 0.435 146 D N 0.143 120.525 120.400 -0.030 0.000 2.218 146 D HA -0.153 4.492 4.640 0.008 0.000 0.204 146 D C 2.089 178.409 176.300 0.032 0.000 0.976 146 D CA 1.423 55.483 54.000 0.101 0.000 0.853 146 D CB 0.182 41.044 40.800 0.102 0.000 0.939 146 D HN 0.367 nan 8.370 nan 0.000 0.481 147 A N 0.380 123.191 122.820 -0.015 0.000 1.903 147 A HA -0.026 4.299 4.320 0.008 0.000 0.213 147 A C 2.335 179.877 177.584 -0.070 0.000 1.185 147 A CA 1.240 53.252 52.037 -0.042 0.000 0.628 147 A CB -0.253 18.716 19.000 -0.052 0.000 0.830 147 A HN 0.207 nan 8.150 nan 0.000 0.446 148 V N -3.666 116.210 119.914 -0.063 0.000 3.125 148 V HA 0.023 4.148 4.120 0.008 0.000 0.249 148 V C 2.195 178.289 176.094 0.001 0.000 1.113 148 V CA 1.524 63.767 62.300 -0.095 0.000 1.106 148 V CB -0.632 31.175 31.823 -0.026 0.000 0.768 148 V HN 0.311 nan 8.190 nan 0.000 0.468 149 M N 2.114 121.740 119.600 0.043 0.000 2.144 149 M HA 0.019 4.504 4.480 0.008 0.000 0.260 149 M C -0.353 175.999 176.300 0.087 0.000 1.067 149 M CA 1.984 57.337 55.300 0.090 0.000 1.095 149 M CB -1.684 31.003 32.600 0.146 0.000 1.365 149 M HN 0.260 nan 8.290 nan 0.000 0.406 150 P HA -0.088 nan 4.420 nan 0.000 0.218 150 P C 0.625 177.998 177.300 0.122 0.000 1.146 150 P CA 1.988 65.137 63.100 0.082 0.000 0.813 150 P CB -0.189 31.537 31.700 0.043 0.000 0.778 151 A N -2.110 120.765 122.820 0.092 0.000 2.252 151 A HA 0.130 4.455 4.320 0.008 0.000 0.213 151 A C 1.920 179.633 177.584 0.215 0.000 1.188 151 A CA 0.024 52.151 52.037 0.150 0.000 0.863 151 A CB -0.916 18.102 19.000 0.028 0.000 0.893 151 A HN 0.059 nan 8.150 nan 0.000 0.495 152 I N 0.460 121.147 120.570 0.195 0.000 2.202 152 I HA -0.141 4.034 4.170 0.008 0.000 0.242 152 I C -0.628 175.567 176.117 0.129 0.000 1.091 152 I CA 1.314 62.733 61.300 0.199 0.000 1.368 152 I CB -0.983 37.111 38.000 0.157 0.000 1.058 152 I HN 0.169 nan 8.210 nan 0.000 0.410 153 P HA -0.230 nan 4.420 nan 0.000 0.215 153 P C 1.564 178.943 177.300 0.130 0.000 1.153 153 P CA 1.491 64.624 63.100 0.055 0.000 0.853 153 P CB -0.148 31.554 31.700 0.003 0.000 0.788 154 Y N -0.300 120.030 120.300 0.050 0.000 2.224 154 Y HA -0.226 4.338 4.550 0.025 0.000 0.289 154 Y C 2.472 178.415 175.900 0.071 0.000 1.146 154 Y CA 0.751 58.887 58.100 0.059 0.000 1.182 154 Y CB -1.227 37.270 38.460 0.061 0.000 0.983 154 Y HN 0.007 nan 8.280 nan 0.000 0.524 155 C N 0.276 119.601 119.300 0.042 0.000 2.413 155 C HA -0.196 4.269 4.460 0.008 0.000 0.276 155 C C 2.729 177.675 174.990 -0.072 0.000 1.248 155 C CA 1.501 60.498 59.018 -0.035 0.000 1.742 155 C CB -1.526 26.284 27.740 0.117 0.000 2.017 155 C HN 0.623 nan 8.230 nan 0.000 0.481 156 I N 0.802 121.360 120.570 -0.019 0.000 2.361 156 I HA -0.147 4.027 4.170 0.008 0.000 0.251 156 I C 2.128 178.228 176.117 -0.028 0.000 1.133 156 I CA 1.648 62.936 61.300 -0.020 0.000 1.413 156 I CB -0.616 37.383 38.000 -0.002 0.000 1.073 156 I HN 0.364 nan 8.210 nan 0.000 0.424 157 D N 1.075 121.455 120.400 -0.033 0.000 2.097 157 D HA -0.141 4.504 4.640 0.008 0.000 0.195 157 D C 2.284 178.524 176.300 -0.100 0.000 0.989 157 D CA 1.290 55.278 54.000 -0.020 0.000 0.827 157 D CB -0.301 40.512 40.800 0.022 0.000 0.966 157 D HN 0.288 nan 8.370 nan 0.000 0.456 158 L N 0.782 121.868 121.223 -0.229 0.000 2.362 158 L HA -0.040 4.304 4.340 0.008 0.000 0.219 158 L C 2.059 178.865 176.870 -0.107 0.000 1.134 158 L CA 0.587 55.300 54.840 -0.212 0.000 0.807 158 L CB -0.371 41.493 42.059 -0.324 0.000 0.927 158 L HN 0.162 nan 8.230 nan 0.000 0.447 159 I N -4.373 116.151 120.570 -0.078 0.000 3.976 159 I HA 0.418 4.593 4.170 0.008 0.000 0.337 159 I C 1.149 177.249 176.117 -0.028 0.000 1.359 159 I CA 0.403 61.675 61.300 -0.047 0.000 1.098 159 I CB 0.204 38.178 38.000 -0.043 0.000 1.027 159 I HN 0.132 nan 8.210 nan 0.000 0.394 160 G N 1.380 110.167 108.800 -0.023 0.000 2.132 160 G HA2 -0.190 3.775 3.960 0.008 0.000 0.234 160 G HA3 -0.190 3.775 3.960 0.008 0.000 0.234 160 G C 0.479 175.384 174.900 0.008 0.000 0.989 160 G CA -0.153 44.944 45.100 -0.004 0.000 0.676 160 G HN 0.825 nan 8.290 nan 0.000 0.522 161 G N -0.392 108.414 108.800 0.009 0.000 2.563 161 G HA2 0.775 4.740 3.960 0.008 0.000 0.283 161 G HA3 0.775 4.740 3.960 0.008 0.000 0.283 161 G C 0.738 175.667 174.900 0.048 0.000 1.309 161 G CA 0.296 45.408 45.100 0.020 0.000 1.022 161 G HN 1.553 nan 8.290 nan 0.000 0.501 162 A N -1.141 121.711 122.820 0.054 0.000 2.448 162 A HA 0.396 4.721 4.320 0.008 0.000 0.239 162 A C -0.448 177.209 177.584 0.120 0.000 1.080 162 A CA -0.229 51.861 52.037 0.088 0.000 0.779 162 A CB 0.033 19.080 19.000 0.078 0.000 1.026 162 A HN 0.748 nan 8.150 nan 0.000 0.499 163 Y N 1.446 121.766 120.300 0.033 0.000 2.436 163 Y HA 0.520 5.073 4.550 0.004 0.000 0.336 163 Y C -0.299 175.627 175.900 0.044 0.000 1.049 163 Y CA -0.236 57.886 58.100 0.037 0.000 1.294 163 Y CB 0.163 38.645 38.460 0.036 0.000 1.179 163 Y HN 0.441 nan 8.280 nan 0.000 0.520 164 I N 5.978 126.193 120.570 -0.590 0.000 2.582 164 I HA 0.300 4.475 4.170 0.008 0.000 0.292 164 I C -1.265 174.478 176.117 -0.623 0.000 1.066 164 I CA -0.874 60.137 61.300 -0.482 0.000 1.053 164 I CB 2.206 40.068 38.000 -0.231 0.000 1.241 164 I HN 0.514 nan 8.210 nan 0.000 0.421 165 D N 3.004 123.144 120.400 -0.433 0.000 2.732 165 D HA 0.573 5.217 4.640 0.008 0.000 0.229 165 D C -0.837 175.397 176.300 -0.110 0.000 1.152 165 D CA -0.061 53.784 54.000 -0.259 0.000 0.854 165 D CB 2.228 42.910 40.800 -0.197 0.000 1.590 165 D HN 0.608 nan 8.370 nan 0.000 0.468 166 T N -0.497 114.022 114.554 -0.057 0.000 2.949 166 T HA 0.420 4.775 4.350 0.008 0.000 0.287 166 T C -0.242 174.451 174.700 -0.012 0.000 1.034 166 T CA -0.970 61.111 62.100 -0.031 0.000 1.018 166 T CB 1.335 70.192 68.868 -0.018 0.000 1.135 166 T HN 0.220 nan 8.240 nan 0.000 0.532 167 D N 2.469 122.859 120.400 -0.017 0.000 2.344 167 D HA 0.159 4.804 4.640 0.008 0.000 0.253 167 D C -1.035 175.262 176.300 -0.005 0.000 1.255 167 D CA -2.084 51.910 54.000 -0.010 0.000 0.894 167 D CB 1.355 42.143 40.800 -0.020 0.000 1.067 167 D HN 0.267 nan 8.370 nan 0.000 0.492 168 P HA -0.161 nan 4.420 nan 0.000 0.220 168 P C 0.627 177.931 177.300 0.008 0.000 1.144 168 P CA 0.782 63.890 63.100 0.014 0.000 0.800 168 P CB 0.446 32.158 31.700 0.020 0.000 0.772 169 N N -0.246 118.454 118.700 -0.000 0.000 2.494 169 N HA -0.022 4.723 4.740 0.008 0.000 0.182 169 N C 1.474 176.977 175.510 -0.012 0.000 1.076 169 N CA 0.806 53.854 53.050 -0.004 0.000 0.908 169 N CB 0.137 38.620 38.487 -0.006 0.000 0.967 169 N HN 0.400 nan 8.380 nan 0.000 0.449 170 K N -0.302 120.085 120.400 -0.021 0.000 2.353 170 K HA 0.257 4.582 4.320 0.008 0.000 0.206 170 K C -0.114 176.474 176.600 -0.020 0.000 1.191 170 K CA 0.418 56.682 56.287 -0.039 0.000 0.897 170 K CB 1.243 33.691 32.500 -0.085 0.000 1.283 170 K HN -0.191 nan 8.250 nan 0.000 0.477 171 V N 2.266 122.173 119.914 -0.012 0.000 2.612 171 V HA 0.221 4.346 4.120 0.008 0.000 0.301 171 V C -1.220 174.893 176.094 0.031 0.000 1.059 171 V CA -1.038 61.279 62.300 0.027 0.000 0.886 171 V CB 1.812 33.670 31.823 0.058 0.000 1.007 171 V HN 0.101 nan 8.190 nan 0.000 0.426 172 K N 3.382 123.809 120.400 0.045 0.000 2.267 172 K HA 0.676 5.000 4.320 0.008 0.000 0.282 172 K C 0.235 176.887 176.600 0.086 0.000 1.078 172 K CA -0.328 55.995 56.287 0.059 0.000 0.903 172 K CB 1.078 33.618 32.500 0.067 0.000 1.111 172 K HN 0.910 nan 8.250 nan 0.000 0.475 173 A N 5.696 128.559 122.820 0.072 0.000 2.539 173 A HA 0.125 4.450 4.320 0.008 0.000 0.306 173 A C -0.480 177.168 177.584 0.105 0.000 1.392 173 A CA -0.417 51.670 52.037 0.084 0.000 1.060 173 A CB -0.544 18.477 19.000 0.035 0.000 1.134 173 A HN 0.760 nan 8.150 nan 0.000 0.542 174 F N 3.239 123.180 119.950 -0.014 0.000 2.543 174 F HA 0.335 4.863 4.527 0.001 0.000 0.375 174 F C 0.748 176.477 175.800 -0.119 0.000 1.075 174 F CA 0.656 58.622 58.000 -0.057 0.000 1.225 174 F CB 0.401 39.364 39.000 -0.063 0.000 1.099 174 F HN 0.534 nan 8.300 nan 0.000 0.561 175 R N 6.257 126.235 120.500 -0.870 0.000 2.538 175 R HA 0.305 4.650 4.340 0.008 0.000 0.292 175 R C -2.698 172.935 176.300 -1.111 0.000 1.008 175 R CA -1.923 53.667 56.100 -0.849 0.000 0.896 175 R CB 1.854 31.952 30.300 -0.338 0.000 1.187 175 R HN 0.358 nan 8.270 nan 0.000 0.440 176 P HA 0.096 nan 4.420 nan 0.000 0.271 176 P C -0.878 176.190 177.300 -0.385 0.000 1.380 176 P CA 0.252 62.964 63.100 -0.647 0.000 0.992 176 P CB 0.453 31.895 31.700 -0.430 0.000 1.230 177 K N 0.000 120.208 120.400 -0.319 0.000 2.780 177 K HA 0.000 4.325 4.320 0.008 0.000 0.191 177 K CA 0.000 56.181 56.287 -0.176 0.000 0.838 177 K CB 0.000 32.406 32.500 -0.157 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543