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_B 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 0.039 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 0.021 0.000 0.812 4 K N 2.007 122.436 120.400 0.048 0.000 2.355 4 K HA 0.304 4.624 4.320 -0.001 0.000 0.270 4 K C -0.077 176.562 176.600 0.064 0.000 1.003 4 K CA -0.321 55.996 56.287 0.049 0.000 0.957 4 K CB 0.789 33.317 32.500 0.047 0.000 0.939 4 K HN 0.199 nan 8.250 nan 0.000 0.482 5 K N 1.155 121.590 120.400 0.058 0.000 2.326 5 K HA 0.144 4.464 4.320 -0.001 0.000 0.275 5 K C -0.253 176.398 176.600 0.084 0.000 1.018 5 K CA -0.370 55.958 56.287 0.069 0.000 0.962 5 K CB 0.986 33.518 32.500 0.055 0.000 0.953 5 K HN 0.632 nan 8.250 nan 0.000 0.475 6 A N 3.022 125.910 122.820 0.112 0.000 2.350 6 A HA 0.321 4.640 4.320 -0.001 0.000 0.293 6 A C -0.455 177.225 177.584 0.160 0.000 1.231 6 A CA -0.518 51.597 52.037 0.131 0.000 0.883 6 A CB 0.074 19.169 19.000 0.160 0.000 1.133 6 A HN 0.410 nan 8.150 nan 0.000 0.533 7 V N 4.726 124.714 119.914 0.123 0.000 2.487 7 V HA 0.434 4.554 4.120 -0.001 0.000 0.298 7 V C -0.244 175.921 176.094 0.120 0.000 1.028 7 V CA -0.274 62.105 62.300 0.131 0.000 0.860 7 V CB 1.548 33.422 31.823 0.086 0.000 0.991 7 V HN 0.750 nan 8.190 nan 0.000 0.427 8 I N 3.496 124.164 120.570 0.163 0.000 2.406 8 I HA 0.607 4.776 4.170 -0.001 0.000 0.290 8 I C 0.750 176.937 176.117 0.117 0.000 0.999 8 I CA -0.382 60.986 61.300 0.114 0.000 1.124 8 I CB 1.969 40.023 38.000 0.090 0.000 1.289 8 I HN 0.733 nan 8.210 nan 0.000 0.441 9 G N 5.244 114.092 108.800 0.080 0.000 2.377 9 G HA2 0.566 4.526 3.960 -0.001 0.000 0.299 9 G HA3 0.566 4.526 3.960 -0.001 0.000 0.299 9 G C -0.850 174.105 174.900 0.093 0.000 1.150 9 G CA -0.279 44.872 45.100 0.084 0.000 0.847 9 G HN 0.350 nan 8.290 nan 0.000 0.501 10 V N 2.550 122.545 119.914 0.136 0.000 2.409 10 V HA 0.344 4.464 4.120 -0.001 0.000 0.290 10 V C -0.428 175.765 176.094 0.164 0.000 1.017 10 V CA -0.605 61.794 62.300 0.165 0.000 0.841 10 V CB 1.642 33.602 31.823 0.229 0.000 1.003 10 V HN 0.551 nan 8.190 nan 0.000 0.426 11 V N 3.774 123.739 119.914 0.085 0.000 2.378 11 V HA 0.443 4.562 4.120 -0.001 0.000 0.288 11 V C 0.288 176.399 176.094 0.028 0.000 1.016 11 V CA -0.330 61.983 62.300 0.022 0.000 0.840 11 V CB 1.984 33.805 31.823 -0.003 0.000 0.994 11 V HN 0.850 nan 8.190 nan 0.000 0.431 12 T N 6.725 121.279 114.554 -0.000 0.000 2.744 12 T HA 0.596 4.945 4.350 -0.001 0.000 0.291 12 T C -0.100 174.593 174.700 -0.012 0.000 0.957 12 T CA 0.016 62.132 62.100 0.026 0.000 1.002 12 T CB 0.406 69.315 68.868 0.068 0.000 0.919 12 T HN 0.412 nan 8.240 nan 0.000 0.468 13 I N 3.310 123.882 120.570 0.003 0.000 2.328 13 I HA 0.542 4.711 4.170 -0.001 0.000 0.287 13 I C 0.223 176.343 176.117 0.004 0.000 1.012 13 I CA -0.319 60.978 61.300 -0.005 0.000 1.195 13 I CB 1.137 39.134 38.000 -0.005 0.000 1.350 13 I HN 0.526 nan 8.210 nan 0.000 0.464 14 S N 3.891 119.592 115.700 0.002 0.000 2.560 14 S HA 0.209 4.678 4.470 -0.001 0.000 0.283 14 S C -0.112 174.491 174.600 0.006 0.000 1.141 14 S CA -0.703 57.502 58.200 0.009 0.000 0.902 14 S CB 1.462 64.677 63.200 0.024 0.000 1.104 14 S HN 0.609 nan 8.310 nan 0.000 0.454 15 D N 2.591 122.995 120.400 0.006 0.000 2.347 15 D HA 0.069 4.708 4.640 -0.001 0.000 0.215 15 D C 1.546 177.852 176.300 0.011 0.000 0.976 15 D CA 0.600 54.602 54.000 0.004 0.000 0.884 15 D CB 0.241 41.042 40.800 0.003 0.000 0.915 15 D HN 0.477 nan 8.370 nan 0.000 0.526 16 R N 0.567 121.078 120.500 0.019 0.000 2.087 16 R HA 0.184 4.524 4.340 -0.001 0.000 0.216 16 R C 2.276 178.603 176.300 0.043 0.000 1.114 16 R CA 0.734 56.852 56.100 0.030 0.000 1.002 16 R CB -0.129 30.191 30.300 0.033 0.000 0.903 16 R HN -0.023 nan 8.270 nan 0.000 0.445 17 A N 1.390 124.238 122.820 0.047 0.000 2.070 17 A HA -0.126 4.193 4.320 -0.001 0.000 0.220 17 A C 1.900 179.500 177.584 0.026 0.000 1.159 17 A CA 1.660 53.730 52.037 0.055 0.000 0.656 17 A CB -0.395 18.641 19.000 0.059 0.000 0.800 17 A HN 0.389 nan 8.150 nan 0.000 0.453 18 S N -1.402 114.303 115.700 0.008 0.000 2.701 18 S HA 0.153 4.623 4.470 -0.001 0.000 0.220 18 S C 1.053 175.653 174.600 0.001 0.000 0.954 18 S CA 0.273 58.468 58.200 -0.009 0.000 0.936 18 S CB 0.075 63.264 63.200 -0.018 0.000 0.777 18 S HN 0.482 nan 8.310 nan 0.000 0.518 19 K N 0.042 120.451 120.400 0.015 0.000 2.464 19 K HA 0.305 4.624 4.320 -0.001 0.000 0.206 19 K C 1.155 177.770 176.600 0.025 0.000 1.186 19 K CA 0.616 56.913 56.287 0.018 0.000 0.990 19 K CB 0.577 33.090 32.500 0.021 0.000 1.003 19 K HN 0.484 nan 8.250 nan 0.000 0.562 20 G N 2.295 111.116 108.800 0.035 0.000 2.132 20 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.234 20 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.234 20 G C 0.822 175.760 174.900 0.063 0.000 0.989 20 G CA 0.271 45.395 45.100 0.040 0.000 0.676 20 G HN 0.256 nan 8.290 nan 0.000 0.522 21 I N -1.477 119.142 120.570 0.081 0.000 2.657 21 I HA 0.073 4.242 4.170 -0.001 0.000 0.261 21 I C 1.027 177.271 176.117 0.212 0.000 1.212 21 I CA 1.420 62.784 61.300 0.108 0.000 1.453 21 I CB -0.141 37.909 38.000 0.083 0.000 1.092 21 I HN 0.408 nan 8.210 nan 0.000 0.452 22 Y N 0.154 120.466 120.300 0.020 0.000 2.810 22 Y HA 0.145 4.694 4.550 -0.002 0.000 0.355 22 Y C -0.852 175.068 175.900 0.033 0.000 1.211 22 Y CA -1.921 56.193 58.100 0.023 0.000 1.112 22 Y CB 0.733 39.205 38.460 0.021 0.000 1.383 22 Y HN 0.147 nan 8.280 nan 0.000 0.458 23 E N 0.892 120.684 120.200 -0.680 0.000 2.392 23 E HA 0.237 4.586 4.350 -0.001 0.000 0.256 23 E C -1.007 175.512 176.600 -0.135 0.000 1.145 23 E CA -0.449 55.720 56.400 -0.384 0.000 0.929 23 E CB 0.762 30.172 29.700 -0.483 0.000 0.998 23 E HN 0.449 nan 8.360 nan 0.000 0.442 24 D N 2.242 122.637 120.400 -0.007 0.000 2.494 24 D HA 0.056 4.696 4.640 -0.001 0.000 0.217 24 D C 0.496 176.837 176.300 0.068 0.000 1.153 24 D CA -0.306 53.750 54.000 0.093 0.000 0.954 24 D CB 0.026 40.943 40.800 0.195 0.000 1.034 24 D HN 0.661 nan 8.370 nan 0.000 0.518 25 I N 1.932 122.557 120.570 0.092 0.000 2.179 25 I HA -0.261 3.909 4.170 -0.001 0.000 0.242 25 I C 1.513 177.674 176.117 0.073 0.000 1.088 25 I CA 0.970 62.320 61.300 0.083 0.000 1.357 25 I CB 0.189 38.272 38.000 0.138 0.000 1.051 25 I HN 0.195 nan 8.210 nan 0.000 0.409 26 S N 0.993 116.746 115.700 0.088 0.000 2.359 26 S HA -0.146 4.324 4.470 -0.001 0.000 0.224 26 S C 1.957 176.602 174.600 0.075 0.000 1.035 26 S CA 1.408 59.652 58.200 0.073 0.000 1.018 26 S CB -1.063 62.181 63.200 0.074 0.000 0.876 26 S HN 0.743 nan 8.310 nan 0.000 0.448 27 G N 1.594 110.460 108.800 0.109 0.000 2.418 27 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.217 27 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.217 27 G C 1.302 176.210 174.900 0.013 0.000 1.158 27 G CA 1.135 46.313 45.100 0.130 0.000 0.771 27 G HN 0.509 nan 8.290 nan 0.000 0.545 28 K N 0.628 121.018 120.400 -0.017 0.000 2.057 28 K HA 0.034 4.353 4.320 -0.001 0.000 0.207 28 K C 2.771 179.374 176.600 0.004 0.000 1.049 28 K CA 1.313 57.571 56.287 -0.049 0.000 0.931 28 K CB -0.356 32.120 32.500 -0.039 0.000 0.714 28 K HN 0.190 nan 8.250 nan 0.000 0.440 29 A N 1.433 124.272 122.820 0.032 0.000 1.908 29 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 29 A C 2.094 179.727 177.584 0.082 0.000 1.181 29 A CA 1.719 53.790 52.037 0.056 0.000 0.627 29 A CB -0.607 18.423 19.000 0.050 0.000 0.818 29 A HN 0.379 nan 8.150 nan 0.000 0.445 30 I N -0.474 120.133 120.570 0.061 0.000 2.202 30 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 30 I C 2.324 178.511 176.117 0.117 0.000 1.091 30 I CA 1.273 62.617 61.300 0.073 0.000 1.368 30 I CB -0.361 37.669 38.000 0.050 0.000 1.058 30 I HN 0.299 nan 8.210 nan 0.000 0.410 31 I N 0.763 121.374 120.570 0.069 0.000 2.163 31 I HA -0.314 3.856 4.170 -0.001 0.000 0.243 31 I C 2.109 178.287 176.117 0.102 0.000 1.085 31 I CA 1.421 62.763 61.300 0.070 0.000 1.347 31 I CB -0.563 37.417 38.000 -0.033 0.000 1.044 31 I HN 0.258 nan 8.210 nan 0.000 0.408 32 D N 0.104 120.550 120.400 0.078 0.000 2.123 32 D HA -0.241 4.398 4.640 -0.001 0.000 0.196 32 D C 1.926 178.286 176.300 0.100 0.000 0.992 32 D CA 1.408 55.452 54.000 0.073 0.000 0.833 32 D CB -0.433 40.399 40.800 0.054 0.000 0.954 32 D HN 0.381 nan 8.370 nan 0.000 0.455 33 Y N 1.466 121.779 120.300 0.021 0.000 2.097 33 Y HA -0.199 4.354 4.550 0.004 0.000 0.282 33 Y C 2.317 178.224 175.900 0.011 0.000 1.152 33 Y CA 1.404 59.512 58.100 0.013 0.000 1.136 33 Y CB -0.374 38.090 38.460 0.006 0.000 0.975 33 Y HN -0.101 nan 8.280 nan 0.000 0.498 34 L N -0.093 121.258 121.223 0.212 0.000 2.012 34 L HA -0.275 4.065 4.340 -0.001 0.000 0.210 34 L C 2.386 179.309 176.870 0.087 0.000 1.073 34 L CA 1.893 56.777 54.840 0.074 0.000 0.748 34 L CB -0.554 41.548 42.059 0.072 0.000 0.891 34 L HN 0.092 nan 8.230 nan 0.000 0.431 35 K N -0.302 120.230 120.400 0.221 0.000 2.283 35 K HA -0.188 4.132 4.320 -0.001 0.000 0.202 35 K C 1.620 178.271 176.600 0.084 0.000 1.048 35 K CA 1.188 57.622 56.287 0.244 0.000 0.948 35 K CB -0.110 32.478 32.500 0.146 0.000 0.742 35 K HN 0.233 nan 8.250 nan 0.000 0.458 36 D N -0.983 119.403 120.400 -0.023 0.000 2.162 36 D HA -0.102 4.537 4.640 -0.001 0.000 0.205 36 D C 1.579 177.791 176.300 -0.146 0.000 0.964 36 D CA 1.169 55.112 54.000 -0.095 0.000 0.847 36 D CB 0.355 41.065 40.800 -0.150 0.000 0.988 36 D HN 0.035 nan 8.370 nan 0.000 0.480 37 V N -0.972 118.792 119.914 -0.249 0.000 2.992 37 V HA 0.283 4.403 4.120 -0.001 0.000 0.250 37 V C 1.081 177.098 176.094 -0.128 0.000 1.090 37 V CA -0.037 62.121 62.300 -0.236 0.000 1.101 37 V CB -0.426 31.157 31.823 -0.399 0.000 0.743 37 V HN 0.019 nan 8.190 nan 0.000 0.468 38 I N 1.922 122.427 120.570 -0.107 0.000 2.496 38 I HA 0.242 4.411 4.170 -0.001 0.000 0.285 38 I C 1.153 177.302 176.117 0.054 0.000 1.080 38 I CA 0.128 61.380 61.300 -0.081 0.000 1.404 38 I CB 1.372 39.198 38.000 -0.290 0.000 1.403 38 I HN 0.342 nan 8.210 nan 0.000 0.539 39 I N 1.096 121.691 120.570 0.042 0.000 4.154 39 I HA 0.176 4.345 4.170 -0.001 0.000 0.334 39 I C 0.630 176.811 176.117 0.107 0.000 1.371 39 I CA -0.215 61.128 61.300 0.071 0.000 1.110 39 I CB 0.232 38.254 38.000 0.037 0.000 1.085 39 I HN 0.528 nan 8.210 nan 0.000 0.398 40 T N -0.326 114.305 114.554 0.128 0.000 2.927 40 T HA 0.564 4.914 4.350 -0.001 0.000 0.281 40 T C -2.651 172.199 174.700 0.250 0.000 0.998 40 T CA -1.798 60.399 62.100 0.163 0.000 1.019 40 T CB 0.887 69.835 68.868 0.133 0.000 1.061 40 T HN -0.111 nan 8.240 nan 0.000 0.518 41 P HA 0.446 nan 4.420 nan 0.000 0.271 41 P C -0.948 176.507 177.300 0.259 0.000 1.220 41 P CA -0.249 62.944 63.100 0.155 0.000 0.768 41 P CB -0.060 31.696 31.700 0.093 0.000 0.848 42 F N -0.256 119.708 119.950 0.023 0.000 2.719 42 F HA 0.619 5.146 4.527 -0.001 0.000 0.309 42 F C -1.367 174.445 175.800 0.020 0.000 1.138 42 F CA -1.016 56.997 58.000 0.022 0.000 0.943 42 F CB 1.424 40.435 39.000 0.019 0.000 1.304 42 F HN 0.052 nan 8.300 nan 0.000 0.445 43 E N 1.668 121.901 120.200 0.055 0.000 2.277 43 E HA 0.632 4.982 4.350 -0.001 0.000 0.266 43 E C -1.344 175.342 176.600 0.143 0.000 0.901 43 E CA -0.996 55.379 56.400 -0.042 0.000 0.782 43 E CB 2.999 32.696 29.700 -0.004 0.000 1.228 43 E HN 0.556 nan 8.360 nan 0.000 0.424 44 V N 1.987 121.953 119.914 0.087 0.000 2.459 44 V HA 0.230 4.349 4.120 -0.001 0.000 0.295 44 V C -0.171 175.996 176.094 0.121 0.000 1.029 44 V CA -0.671 61.724 62.300 0.158 0.000 0.874 44 V CB 1.753 33.670 31.823 0.157 0.000 0.985 44 V HN 0.450 nan 8.190 nan 0.000 0.438 45 E N 3.567 123.849 120.200 0.136 0.000 2.114 45 E HA 0.282 4.631 4.350 -0.001 0.000 0.266 45 E C -1.452 175.256 176.600 0.180 0.000 0.896 45 E CA -0.501 55.974 56.400 0.124 0.000 0.750 45 E CB 1.790 31.540 29.700 0.084 0.000 1.121 45 E HN 0.577 nan 8.360 nan 0.000 0.413 46 Y N 4.041 124.359 120.300 0.031 0.000 2.330 46 Y HA 0.384 4.933 4.550 -0.001 0.000 0.336 46 Y C -0.573 175.338 175.900 0.018 0.000 1.036 46 Y CA -0.645 57.471 58.100 0.027 0.000 1.125 46 Y CB 0.736 39.211 38.460 0.026 0.000 1.194 46 Y HN 0.237 nan 8.280 nan 0.000 0.469 47 R N 4.898 125.179 120.500 -0.365 0.000 2.621 47 R HA 0.594 4.934 4.340 -0.001 0.000 0.284 47 R C -1.886 174.123 176.300 -0.485 0.000 0.998 47 R CA -1.047 54.828 56.100 -0.376 0.000 0.895 47 R CB 1.908 32.119 30.300 -0.148 0.000 1.195 47 R HN 0.501 nan 8.270 nan 0.000 0.450 48 V N 5.022 124.687 119.914 -0.415 0.000 2.376 48 V HA 0.533 4.652 4.120 -0.001 0.000 0.287 48 V C 0.217 176.225 176.094 -0.144 0.000 1.015 48 V CA -0.666 61.469 62.300 -0.274 0.000 0.834 48 V CB 1.517 33.184 31.823 -0.261 0.000 1.001 48 V HN 0.677 nan 8.190 nan 0.000 0.428 49 I N 3.110 123.625 120.570 -0.093 0.000 3.002 49 I HA 0.814 4.983 4.170 -0.001 0.000 0.310 49 I C -2.907 173.189 176.117 -0.035 0.000 1.087 49 I CA -2.956 58.309 61.300 -0.058 0.000 1.017 49 I CB 2.603 40.572 38.000 -0.052 0.000 1.226 49 I HN 0.293 nan 8.210 nan 0.000 0.443 50 P HA 0.141 nan 4.420 nan 0.000 0.275 50 P C -1.087 176.205 177.300 -0.012 0.000 1.266 50 P CA -0.220 62.872 63.100 -0.015 0.000 0.793 50 P CB 0.418 32.110 31.700 -0.013 0.000 1.074 51 D N 1.590 121.985 120.400 -0.008 0.000 2.713 51 D HA 0.068 4.707 4.640 -0.001 0.000 0.229 51 D C -0.281 176.015 176.300 -0.007 0.000 1.136 51 D CA 0.558 54.554 54.000 -0.006 0.000 1.010 51 D CB -0.053 40.745 40.800 -0.003 0.000 1.084 51 D HN 0.211 nan 8.370 nan 0.000 0.495 52 E N 0.936 121.130 120.200 -0.010 0.000 2.220 52 E HA 0.111 4.461 4.350 -0.001 0.000 0.256 52 E C 0.975 177.569 176.600 -0.010 0.000 0.881 52 E CA -0.479 55.916 56.400 -0.009 0.000 0.766 52 E CB 2.230 31.924 29.700 -0.010 0.000 1.187 52 E HN 0.193 nan 8.360 nan 0.000 0.419 53 R N 2.584 123.079 120.500 -0.009 0.000 2.112 53 R HA -0.264 4.075 4.340 -0.001 0.000 0.242 53 R C 1.285 177.579 176.300 -0.011 0.000 1.137 53 R CA 2.603 58.697 56.100 -0.010 0.000 0.944 53 R CB 0.056 30.351 30.300 -0.009 0.000 0.857 53 R HN 0.414 nan 8.270 nan 0.000 0.435 54 D N -0.304 120.090 120.400 -0.010 0.000 2.117 54 D HA -0.146 4.494 4.640 -0.001 0.000 0.197 54 D C 1.999 178.292 176.300 -0.012 0.000 0.987 54 D CA 1.343 55.337 54.000 -0.010 0.000 0.829 54 D CB -0.001 40.793 40.800 -0.009 0.000 0.961 54 D HN 0.311 nan 8.370 nan 0.000 0.460 55 L N 0.018 121.233 121.223 -0.013 0.000 2.093 55 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 55 L C 2.473 179.332 176.870 -0.018 0.000 1.085 55 L CA 0.614 55.444 54.840 -0.016 0.000 0.755 55 L CB -0.411 41.638 42.059 -0.017 0.000 0.904 55 L HN 0.185 nan 8.230 nan 0.000 0.435 56 I N -0.190 120.369 120.570 -0.017 0.000 2.202 56 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 56 I C 2.474 178.580 176.117 -0.018 0.000 1.091 56 I CA 1.303 62.592 61.300 -0.018 0.000 1.368 56 I CB -0.302 37.688 38.000 -0.016 0.000 1.058 56 I HN 0.261 nan 8.210 nan 0.000 0.410 57 E N 1.061 121.251 120.200 -0.016 0.000 2.058 57 E HA -0.255 4.095 4.350 -0.001 0.000 0.194 57 E C 2.192 178.783 176.600 -0.015 0.000 0.997 57 E CA 1.358 57.749 56.400 -0.015 0.000 0.801 57 E CB -0.039 29.652 29.700 -0.014 0.000 0.746 57 E HN 0.423 nan 8.360 nan 0.000 0.450 58 K N -0.056 120.335 120.400 -0.014 0.000 2.097 58 K HA -0.085 4.234 4.320 -0.001 0.000 0.206 58 K C 2.257 178.848 176.600 -0.014 0.000 1.049 58 K CA 1.419 57.698 56.287 -0.013 0.000 0.933 58 K CB -0.092 32.401 32.500 -0.012 0.000 0.717 58 K HN 0.056 nan 8.250 nan 0.000 0.442 59 T N 1.924 116.468 114.554 -0.017 0.000 2.737 59 T HA -0.067 4.283 4.350 -0.001 0.000 0.265 59 T C 1.847 176.538 174.700 -0.015 0.000 1.038 59 T CA 0.966 63.055 62.100 -0.019 0.000 1.144 59 T CB -0.141 68.711 68.868 -0.027 0.000 0.866 59 T HN 0.101 nan 8.240 nan 0.000 0.434 60 L N 0.283 121.496 121.223 -0.015 0.000 2.046 60 L HA -0.030 4.310 4.340 -0.001 0.000 0.208 60 L C 2.435 179.298 176.870 -0.012 0.000 1.077 60 L CA 1.190 56.022 54.840 -0.014 0.000 0.747 60 L CB -0.577 41.471 42.059 -0.019 0.000 0.896 60 L HN 0.267 nan 8.230 nan 0.000 0.432 61 I N -0.546 120.017 120.570 -0.012 0.000 2.315 61 I HA -0.247 3.923 4.170 -0.001 0.000 0.248 61 I C 2.749 178.862 176.117 -0.006 0.000 1.117 61 I CA 1.048 62.342 61.300 -0.010 0.000 1.404 61 I CB -0.317 37.677 38.000 -0.010 0.000 1.071 61 I HN 0.352 nan 8.210 nan 0.000 0.419 62 E N 1.547 121.744 120.200 -0.006 0.000 2.051 62 E HA -0.214 4.136 4.350 -0.001 0.000 0.192 62 E C 2.326 178.927 176.600 0.001 0.000 0.991 62 E CA 1.416 57.814 56.400 -0.003 0.000 0.799 62 E CB -0.072 29.625 29.700 -0.005 0.000 0.748 62 E HN 0.475 nan 8.360 nan 0.000 0.449 63 L N 0.290 121.515 121.223 0.002 0.000 2.056 63 L HA -0.153 4.187 4.340 -0.001 0.000 0.207 63 L C 2.762 179.638 176.870 0.010 0.000 1.078 63 L CA 1.237 56.083 54.840 0.010 0.000 0.749 63 L CB -0.485 41.580 42.059 0.011 0.000 0.901 63 L HN 0.135 nan 8.230 nan 0.000 0.433 64 A N -0.013 122.808 122.820 0.002 0.000 1.854 64 A HA -0.180 4.139 4.320 -0.001 0.000 0.214 64 A C 1.881 179.466 177.584 0.003 0.000 1.192 64 A CA 1.900 53.937 52.037 0.000 0.000 0.611 64 A CB -0.473 18.522 19.000 -0.008 0.000 0.832 64 A HN 0.340 nan 8.150 nan 0.000 0.442 65 D N -0.564 119.836 120.400 0.001 0.000 2.137 65 D HA -0.022 4.617 4.640 -0.001 0.000 0.202 65 D C 1.952 178.255 176.300 0.005 0.000 0.970 65 D CA 1.379 55.380 54.000 0.001 0.000 0.837 65 D CB -0.250 40.549 40.800 -0.001 0.000 0.981 65 D HN 0.644 nan 8.370 nan 0.000 0.475 66 E N -0.117 120.086 120.200 0.005 0.000 2.127 66 E HA 0.040 4.389 4.350 -0.001 0.000 0.191 66 E C 1.546 178.153 176.600 0.011 0.000 0.964 66 E CA 0.445 56.849 56.400 0.007 0.000 0.832 66 E CB 0.327 30.030 29.700 0.005 0.000 0.790 66 E HN -0.045 nan 8.360 nan 0.000 0.465 67 K N -0.124 120.284 120.400 0.014 0.000 2.426 67 K HA 0.083 4.402 4.320 -0.001 0.000 0.193 67 K C 0.865 177.480 176.600 0.025 0.000 1.028 67 K CA 0.656 56.956 56.287 0.021 0.000 1.047 67 K CB 0.710 33.225 32.500 0.026 0.000 0.821 67 K HN 0.262 nan 8.250 nan 0.000 0.513 68 G N 2.075 110.887 108.800 0.021 0.000 2.273 68 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.280 68 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.280 68 G C 0.327 175.244 174.900 0.029 0.000 1.047 68 G CA 0.179 45.292 45.100 0.023 0.000 0.869 68 G HN 0.281 nan 8.290 nan 0.000 0.502 69 C N 0.014 119.330 119.300 0.027 0.000 2.676 69 C HA 0.477 4.936 4.460 -0.001 0.000 0.416 69 C C 2.023 177.026 174.990 0.021 0.000 1.299 69 C CA 0.533 59.570 59.018 0.032 0.000 2.048 69 C CB 1.224 28.982 27.740 0.029 0.000 2.713 69 C HN 0.587 nan 8.230 nan 0.000 0.624 70 S N 0.545 116.259 115.700 0.023 0.000 2.502 70 S HA 0.220 4.689 4.470 -0.001 0.000 0.215 70 S C -0.108 174.489 174.600 -0.006 0.000 1.009 70 S CA 0.051 58.257 58.200 0.010 0.000 0.908 70 S CB 0.022 63.234 63.200 0.019 0.000 0.801 70 S HN 0.633 nan 8.310 nan 0.000 0.505 71 L N 1.117 122.339 121.223 -0.002 0.000 2.482 71 L HA 0.623 4.963 4.340 -0.001 0.000 0.263 71 L C -1.998 174.870 176.870 -0.003 0.000 0.957 71 L CA -0.422 54.409 54.840 -0.015 0.000 0.836 71 L CB 1.614 43.661 42.059 -0.021 0.000 1.324 71 L HN 0.005 nan 8.230 nan 0.000 0.406 72 I N 5.670 126.231 120.570 -0.015 0.000 2.499 72 I HA 0.430 4.600 4.170 -0.001 0.000 0.288 72 I C -1.151 174.960 176.117 -0.009 0.000 1.048 72 I CA -0.506 60.793 61.300 -0.002 0.000 1.062 72 I CB 1.948 39.943 38.000 -0.008 0.000 1.238 72 I HN 0.432 nan 8.210 nan 0.000 0.426 73 L N 5.868 127.098 121.223 0.011 0.000 2.305 73 L HA 0.557 4.896 4.340 -0.001 0.000 0.284 73 L C 0.223 177.105 176.870 0.020 0.000 1.013 73 L CA -0.509 54.336 54.840 0.008 0.000 0.819 73 L CB 1.942 44.008 42.059 0.012 0.000 1.227 73 L HN 0.608 nan 8.230 nan 0.000 0.417 74 T N -1.169 113.389 114.554 0.007 0.000 2.945 74 T HA 0.604 4.954 4.350 -0.001 0.000 0.286 74 T C -0.248 174.462 174.700 0.017 0.000 1.025 74 T CA -0.717 61.391 62.100 0.013 0.000 1.039 74 T CB 2.185 71.052 68.868 -0.001 0.000 1.068 74 T HN 0.497 nan 8.240 nan 0.000 0.497 75 T N 0.128 114.697 114.554 0.025 0.000 2.991 75 T HA 0.653 5.003 4.350 -0.001 0.000 0.303 75 T C -0.156 174.558 174.700 0.024 0.000 1.015 75 T CA 0.733 62.849 62.100 0.026 0.000 1.007 75 T CB 0.261 69.153 68.868 0.041 0.000 1.034 75 T HN 1.999 nan 8.240 nan 0.000 0.446 76 G N 2.048 110.858 108.800 0.017 0.000 2.587 76 G HA2 0.418 4.377 3.960 -0.001 0.000 0.686 76 G HA3 0.418 4.377 3.960 -0.001 0.000 0.686 76 G C 0.593 175.498 174.900 0.007 0.000 1.236 76 G CA 0.368 45.477 45.100 0.015 0.000 0.820 76 G HN 2.128 nan 8.290 nan 0.000 0.645 77 G N -0.834 107.969 108.800 0.006 0.000 2.221 77 G HA2 0.120 4.080 3.960 -0.001 0.000 0.265 77 G HA3 0.120 4.080 3.960 -0.001 0.000 0.265 77 G C 0.995 175.896 174.900 0.001 0.000 1.041 77 G CA 1.672 46.773 45.100 0.002 0.000 0.807 77 G HN 2.586 nan 8.290 nan 0.000 0.502 78 T N -2.814 111.741 114.554 0.002 0.000 3.129 78 T HA 0.588 4.938 4.350 -0.001 0.000 0.267 78 T C 1.296 175.997 174.700 0.002 0.000 1.018 78 T CA 0.869 62.970 62.100 0.002 0.000 0.903 78 T CB 1.163 70.033 68.868 0.003 0.000 1.067 78 T HN 1.204 nan 8.240 nan 0.000 0.549 79 G N 2.259 111.060 108.800 0.002 0.000 2.531 79 G HA2 0.529 4.488 3.960 -0.001 0.000 0.281 79 G HA3 0.529 4.488 3.960 -0.001 0.000 0.281 79 G C -1.381 173.519 174.900 0.000 0.000 1.382 79 G CA -1.371 43.730 45.100 0.001 0.000 1.045 79 G HN 0.085 nan 8.290 nan 0.000 0.533 80 P HA 0.119 nan 4.420 nan 0.000 0.231 80 P C 0.862 178.162 177.300 -0.001 0.000 1.168 80 P CA 0.665 63.765 63.100 -0.001 0.000 0.779 80 P CB 0.096 31.796 31.700 -0.001 0.000 0.844 81 A N 2.631 125.450 122.820 -0.001 0.000 2.531 81 A HA 0.150 4.469 4.320 -0.001 0.000 0.236 81 A C -0.723 176.860 177.584 -0.002 0.000 1.062 81 A CA -0.725 51.311 52.037 -0.002 0.000 0.760 81 A CB -0.607 18.392 19.000 -0.002 0.000 0.995 81 A HN 0.104 nan 8.150 nan 0.000 0.501 82 P HA -0.163 nan 4.420 nan 0.000 0.219 82 P C 0.930 178.229 177.300 -0.003 0.000 1.146 82 P CA 1.242 64.340 63.100 -0.002 0.000 0.808 82 P CB 0.097 31.796 31.700 -0.002 0.000 0.779 83 R N -0.572 119.927 120.500 -0.002 0.000 2.297 83 R HA 0.054 4.393 4.340 -0.001 0.000 0.197 83 R C -0.065 176.234 176.300 -0.003 0.000 0.943 83 R CA 0.129 56.227 56.100 -0.003 0.000 1.038 83 R CB -0.240 30.059 30.300 -0.002 0.000 0.957 83 R HN 0.147 nan 8.270 nan 0.000 0.484 84 D N 1.043 121.442 120.400 -0.002 0.000 2.435 84 D HA 0.003 4.642 4.640 -0.001 0.000 0.230 84 D C 0.650 176.948 176.300 -0.003 0.000 1.215 84 D CA 0.179 54.178 54.000 -0.002 0.000 0.947 84 D CB 1.192 41.992 40.800 -0.001 0.000 1.048 84 D HN -0.012 nan 8.370 nan 0.000 0.512 85 V N -0.052 119.859 119.914 -0.004 0.000 3.121 85 V HA 0.123 4.242 4.120 -0.001 0.000 0.344 85 V C 1.519 177.608 176.094 -0.007 0.000 1.390 85 V CA -0.260 62.036 62.300 -0.006 0.000 1.177 85 V CB 0.250 32.069 31.823 -0.006 0.000 1.163 85 V HN 0.174 nan 8.190 nan 0.000 0.484 86 T N 1.992 116.542 114.554 -0.007 0.000 2.746 86 T HA -0.037 4.313 4.350 -0.001 0.000 0.267 86 T C -0.219 174.474 174.700 -0.012 0.000 1.039 86 T CA 2.469 64.563 62.100 -0.009 0.000 1.142 86 T CB -0.922 67.942 68.868 -0.007 0.000 0.866 86 T HN 0.506 nan 8.240 nan 0.000 0.444 87 P HA -0.028 nan 4.420 nan 0.000 0.216 87 P C 1.312 178.604 177.300 -0.013 0.000 1.153 87 P CA 1.075 64.168 63.100 -0.011 0.000 0.848 87 P CB 0.000 31.696 31.700 -0.007 0.000 0.787 88 E N -0.378 119.815 120.200 -0.011 0.000 2.077 88 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 88 E C 2.129 178.721 176.600 -0.013 0.000 0.989 88 E CA 1.571 57.965 56.400 -0.011 0.000 0.800 88 E CB -1.024 28.671 29.700 -0.009 0.000 0.746 88 E HN 0.125 nan 8.360 nan 0.000 0.452 89 A N 0.152 122.964 122.820 -0.014 0.000 1.930 89 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 89 A C 2.332 179.904 177.584 -0.020 0.000 1.175 89 A CA 1.917 53.945 52.037 -0.016 0.000 0.627 89 A CB -0.882 18.109 19.000 -0.015 0.000 0.815 89 A HN 0.249 nan 8.150 nan 0.000 0.443 90 T N 0.123 114.664 114.554 -0.023 0.000 2.708 90 T HA -0.118 4.231 4.350 -0.001 0.000 0.266 90 T C 1.774 176.455 174.700 -0.032 0.000 1.037 90 T CA 1.429 63.510 62.100 -0.031 0.000 1.146 90 T CB -0.256 68.591 68.868 -0.037 0.000 0.865 90 T HN 0.543 nan 8.240 nan 0.000 0.435 91 E N 1.343 121.527 120.200 -0.026 0.000 2.118 91 E HA -0.104 4.246 4.350 -0.001 0.000 0.195 91 E C 2.599 179.186 176.600 -0.022 0.000 0.992 91 E CA 1.160 57.545 56.400 -0.024 0.000 0.804 91 E CB -0.321 29.369 29.700 -0.018 0.000 0.741 91 E HN 0.512 nan 8.360 nan 0.000 0.458 92 A N 1.405 124.214 122.820 -0.019 0.000 1.933 92 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 92 A C 2.466 180.039 177.584 -0.018 0.000 1.175 92 A CA 1.800 53.827 52.037 -0.016 0.000 0.628 92 A CB -0.513 18.478 19.000 -0.014 0.000 0.814 92 A HN 0.227 nan 8.150 nan 0.000 0.444 93 V N -4.208 115.693 119.914 -0.021 0.000 3.506 93 V HA 0.173 4.293 4.120 -0.001 0.000 0.263 93 V C 0.804 176.882 176.094 -0.026 0.000 1.203 93 V CA -0.242 62.045 62.300 -0.022 0.000 1.133 93 V CB -1.407 30.403 31.823 -0.022 0.000 0.802 93 V HN 0.414 nan 8.190 nan 0.000 0.459 94 C N 2.725 122.006 119.300 -0.031 0.000 2.370 94 C HA 0.511 4.971 4.460 -0.001 0.000 0.354 94 C C 1.716 176.688 174.990 -0.030 0.000 1.218 94 C CA -0.018 58.978 59.018 -0.037 0.000 2.154 94 C CB 1.381 29.091 27.740 -0.050 0.000 2.391 94 C HN 0.705 nan 8.230 nan 0.000 0.540 95 E N 0.897 121.080 120.200 -0.029 0.000 2.476 95 E HA 0.094 4.443 4.350 -0.001 0.000 0.199 95 E C 0.001 176.587 176.600 -0.023 0.000 1.021 95 E CA 0.312 56.699 56.400 -0.023 0.000 0.907 95 E CB 0.588 30.277 29.700 -0.019 0.000 0.974 95 E HN 0.655 nan 8.360 nan 0.000 0.489 96 K N 0.982 121.364 120.400 -0.030 0.000 2.619 96 K HA 0.275 4.594 4.320 -0.001 0.000 0.251 96 K C -1.045 175.532 176.600 -0.039 0.000 0.987 96 K CA -0.540 55.731 56.287 -0.028 0.000 0.844 96 K CB 1.392 33.877 32.500 -0.026 0.000 1.237 96 K HN -0.114 nan 8.250 nan 0.000 0.447 97 M N 4.112 123.694 119.600 -0.029 0.000 2.342 97 M HA 0.399 4.879 4.480 -0.001 0.000 0.332 97 M C -0.300 175.991 176.300 -0.016 0.000 1.166 97 M CA -0.692 54.587 55.300 -0.035 0.000 1.086 97 M CB 0.706 33.293 32.600 -0.022 0.000 1.541 97 M HN 0.485 nan 8.290 nan 0.000 0.462 98 L N 4.457 125.669 121.223 -0.018 0.000 2.356 98 L HA 0.285 4.624 4.340 -0.001 0.000 0.264 98 L C -1.350 175.599 176.870 0.132 0.000 1.029 98 L CA -1.349 53.532 54.840 0.068 0.000 0.897 98 L CB 1.091 43.196 42.059 0.076 0.000 1.256 98 L HN 0.463 nan 8.230 nan 0.000 0.444 99 P HA -0.165 nan 4.420 nan 0.000 0.219 99 P C 1.479 178.844 177.300 0.108 0.000 1.146 99 P CA 1.241 64.391 63.100 0.083 0.000 0.808 99 P CB 0.366 32.095 31.700 0.048 0.000 0.779 100 G N -0.865 108.013 108.800 0.130 0.000 2.462 100 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.220 100 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.220 100 G C 1.263 176.191 174.900 0.046 0.000 1.121 100 G CA 0.300 45.440 45.100 0.066 0.000 0.758 100 G HN 0.145 nan 8.290 nan 0.000 0.559 101 F N 1.399 121.343 119.950 -0.011 0.000 2.084 101 F HA 0.093 4.618 4.527 -0.003 0.000 0.296 101 F C 2.923 178.714 175.800 -0.015 0.000 1.111 101 F CA 1.220 59.212 58.000 -0.013 0.000 1.224 101 F CB -0.825 38.166 39.000 -0.014 0.000 0.991 101 F HN 0.161 nan 8.300 nan 0.000 0.471 102 G N -0.673 108.240 108.800 0.189 0.000 2.442 102 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.219 102 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.219 102 G C 1.541 176.470 174.900 0.049 0.000 1.141 102 G CA 0.910 46.066 45.100 0.094 0.000 0.763 102 G HN 0.351 nan 8.290 nan 0.000 0.554 103 E N -0.500 119.724 120.200 0.040 0.000 2.031 103 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 103 E C 2.374 178.968 176.600 -0.010 0.000 0.994 103 E CA 0.978 57.384 56.400 0.011 0.000 0.800 103 E CB -0.205 29.498 29.700 0.005 0.000 0.752 103 E HN 0.329 nan 8.360 nan 0.000 0.447 104 L N 0.588 121.791 121.223 -0.032 0.000 2.056 104 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 104 L C 2.124 178.970 176.870 -0.040 0.000 1.078 104 L CA 1.639 56.445 54.840 -0.057 0.000 0.749 104 L CB -0.274 41.716 42.059 -0.116 0.000 0.901 104 L HN 0.174 nan 8.230 nan 0.000 0.433 105 M N -1.168 118.419 119.600 -0.022 0.000 2.117 105 M HA -0.221 4.259 4.480 -0.001 0.000 0.262 105 M C 2.397 178.694 176.300 -0.005 0.000 1.065 105 M CA 1.673 56.968 55.300 -0.008 0.000 1.114 105 M CB -0.409 32.205 32.600 0.022 0.000 1.361 105 M HN 0.200 nan 8.290 nan 0.000 0.408 106 R N -0.205 120.296 120.500 0.001 0.000 2.090 106 R HA -0.144 4.195 4.340 -0.001 0.000 0.228 106 R C 2.248 178.545 176.300 -0.006 0.000 1.110 106 R CA 1.240 57.340 56.100 -0.000 0.000 0.973 106 R CB -0.305 29.998 30.300 0.004 0.000 0.869 106 R HN 0.489 nan 8.270 nan 0.000 0.440 107 Q N 0.824 120.618 119.800 -0.011 0.000 2.050 107 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 107 Q C 2.099 178.091 176.000 -0.015 0.000 0.980 107 Q CA 2.214 58.009 55.803 -0.014 0.000 0.840 107 Q CB 0.068 28.793 28.738 -0.020 0.000 0.898 107 Q HN 0.338 nan 8.270 nan 0.000 0.424 108 V N -2.202 117.701 119.914 -0.019 0.000 2.548 108 V HA -0.087 4.033 4.120 -0.001 0.000 0.249 108 V C 1.985 178.072 176.094 -0.012 0.000 1.055 108 V CA 1.806 64.096 62.300 -0.017 0.000 1.065 108 V CB -0.485 31.325 31.823 -0.023 0.000 0.681 108 V HN 0.192 nan 8.190 nan 0.000 0.462 109 S N 0.938 116.631 115.700 -0.011 0.000 2.406 109 S HA -0.002 4.467 4.470 -0.001 0.000 0.228 109 S C 1.747 176.344 174.600 -0.005 0.000 1.020 109 S CA 1.613 59.809 58.200 -0.007 0.000 0.965 109 S CB -0.435 62.762 63.200 -0.006 0.000 0.798 109 S HN 0.568 nan 8.310 nan 0.000 0.488 110 L N 2.161 123.381 121.223 -0.005 0.000 2.265 110 L HA -0.005 4.334 4.340 -0.001 0.000 0.215 110 L C 1.742 178.610 176.870 -0.004 0.000 1.117 110 L CA 1.588 56.426 54.840 -0.004 0.000 0.782 110 L CB -0.459 41.597 42.059 -0.005 0.000 0.914 110 L HN 0.108 nan 8.230 nan 0.000 0.441 111 K N -1.086 119.311 120.400 -0.005 0.000 2.152 111 K HA -0.191 4.129 4.320 -0.001 0.000 0.206 111 K C 1.884 178.482 176.600 -0.002 0.000 1.048 111 K CA 1.773 58.057 56.287 -0.004 0.000 0.933 111 K CB -0.068 32.429 32.500 -0.004 0.000 0.721 111 K HN 0.532 nan 8.250 nan 0.000 0.447 112 Q N -0.724 119.075 119.800 -0.002 0.000 2.342 112 Q HA 0.109 4.448 4.340 -0.001 0.000 0.261 112 Q C -0.691 175.309 176.000 -0.000 0.000 0.841 112 Q CA 0.014 55.816 55.803 -0.000 0.000 0.969 112 Q CB 1.637 30.375 28.738 0.001 0.000 1.136 112 Q HN -0.047 nan 8.270 nan 0.000 0.528 113 V N 2.485 122.398 119.914 -0.001 0.000 2.304 113 V HA 0.181 4.300 4.120 -0.001 0.000 0.278 113 V C -2.079 174.014 176.094 -0.001 0.000 1.018 113 V CA -1.214 61.085 62.300 -0.001 0.000 0.814 113 V CB 1.274 33.096 31.823 -0.001 0.000 1.021 113 V HN 0.046 nan 8.190 nan 0.000 0.440 114 P HA -0.122 nan 4.420 nan 0.000 0.218 114 P C 1.543 178.842 177.300 -0.001 0.000 1.148 114 P CA 1.358 64.457 63.100 -0.002 0.000 0.822 114 P CB 0.084 31.783 31.700 -0.002 0.000 0.784 115 T N -3.995 110.559 114.554 -0.001 0.000 3.215 115 T HA 0.241 4.591 4.350 -0.001 0.000 0.254 115 T C 1.648 176.347 174.700 -0.000 0.000 1.149 115 T CA 0.484 62.584 62.100 -0.001 0.000 1.042 115 T CB -0.730 68.137 68.868 -0.001 0.000 0.966 115 T HN -0.021 nan 8.240 nan 0.000 0.534 116 A N 2.546 125.365 122.820 -0.000 0.000 2.019 116 A HA 0.070 4.390 4.320 -0.001 0.000 0.219 116 A C 2.203 179.788 177.584 0.001 0.000 1.164 116 A CA 1.260 53.297 52.037 -0.000 0.000 0.644 116 A CB -0.898 18.102 19.000 -0.001 0.000 0.805 116 A HN 0.875 nan 8.150 nan 0.000 0.449 117 I N -3.341 117.229 120.570 0.000 0.000 3.334 117 I HA 0.011 4.181 4.170 -0.001 0.000 0.282 117 I C 1.219 177.337 176.117 0.001 0.000 1.313 117 I CA 0.757 62.057 61.300 0.001 0.000 1.396 117 I CB -0.202 37.798 38.000 0.000 0.000 1.054 117 I HN 0.161 nan 8.210 nan 0.000 0.495 118 L N 0.351 121.574 121.223 0.001 0.000 2.567 118 L HA 0.191 4.530 4.340 -0.001 0.000 0.225 118 L C 1.314 178.186 176.870 0.002 0.000 1.119 118 L CA -0.058 54.782 54.840 0.001 0.000 0.871 118 L CB -0.167 41.893 42.059 0.000 0.000 1.036 118 L HN 0.224 nan 8.230 nan 0.000 0.459 119 S N 0.671 116.373 115.700 0.003 0.000 2.528 119 S HA 0.199 4.669 4.470 -0.001 0.000 0.277 119 S C 0.956 175.560 174.600 0.006 0.000 1.297 119 S CA -0.376 57.827 58.200 0.005 0.000 1.052 119 S CB 0.578 63.781 63.200 0.006 0.000 0.917 119 S HN 0.282 nan 8.310 nan 0.000 0.492 120 R N 2.623 123.126 120.500 0.006 0.000 2.507 120 R HA 0.156 4.495 4.340 -0.001 0.000 0.298 120 R C 0.084 176.389 176.300 0.008 0.000 0.999 120 R CA -0.178 55.925 56.100 0.006 0.000 1.082 120 R CB 0.261 30.563 30.300 0.003 0.000 1.246 120 R HN 0.689 nan 8.270 nan 0.000 0.553 121 Q N 0.741 120.548 119.800 0.012 0.000 2.333 121 Q HA -0.011 4.329 4.340 -0.001 0.000 0.299 121 Q C 0.264 176.278 176.000 0.023 0.000 1.067 121 Q CA 0.946 56.758 55.803 0.015 0.000 0.943 121 Q CB 0.898 29.650 28.738 0.023 0.000 1.233 121 Q HN -0.027 nan 8.270 nan 0.000 0.401 122 T N -0.532 114.029 114.554 0.013 0.000 2.647 122 T HA 0.815 5.164 4.350 -0.001 0.000 0.295 122 T C -1.983 172.696 174.700 -0.035 0.000 1.126 122 T CA -0.093 62.014 62.100 0.011 0.000 1.040 122 T CB 1.628 70.494 68.868 -0.004 0.000 1.472 122 T HN 0.685 nan 8.240 nan 0.000 0.500 123 A N -0.379 122.384 122.820 -0.096 0.000 2.594 123 A HA 0.903 5.223 4.320 -0.001 0.000 0.295 123 A C -0.286 177.155 177.584 -0.238 0.000 1.071 123 A CA -0.030 51.846 52.037 -0.267 0.000 0.685 123 A CB 1.443 20.032 19.000 -0.685 0.000 1.285 123 A HN 1.406 nan 8.150 nan 0.000 0.405 124 G N -0.451 108.206 108.800 -0.239 0.000 2.645 124 G HA2 0.620 4.579 3.960 -0.001 0.000 0.292 124 G HA3 0.620 4.579 3.960 -0.001 0.000 0.292 124 G C -1.690 173.118 174.900 -0.154 0.000 1.415 124 G CA -0.549 44.453 45.100 -0.163 0.000 0.785 124 G HN 0.768 nan 8.290 nan 0.000 0.483 125 I N 0.243 120.750 120.570 -0.104 0.000 2.433 125 I HA 0.544 4.714 4.170 -0.001 0.000 0.292 125 I C -0.005 176.078 176.117 -0.057 0.000 1.001 125 I CA -0.724 60.526 61.300 -0.083 0.000 1.119 125 I CB 2.315 40.274 38.000 -0.069 0.000 1.289 125 I HN 0.363 nan 8.210 nan 0.000 0.438 126 R N 4.952 125.422 120.500 -0.049 0.000 2.412 126 R HA 0.552 4.892 4.340 -0.001 0.000 0.304 126 R C 0.430 176.713 176.300 -0.027 0.000 1.066 126 R CA 0.294 56.373 56.100 -0.034 0.000 0.923 126 R CB 0.991 31.272 30.300 -0.031 0.000 1.156 126 R HN 0.924 nan 8.270 nan 0.000 0.513 127 G N 2.280 111.066 108.800 -0.023 0.000 2.596 127 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.304 127 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.304 127 G C 0.292 175.181 174.900 -0.019 0.000 1.189 127 G CA 0.520 45.610 45.100 -0.017 0.000 0.986 127 G HN 0.810 nan 8.290 nan 0.000 0.548 128 S N -0.989 114.703 115.700 -0.013 0.000 2.573 128 S HA 0.480 4.950 4.470 -0.001 0.000 0.244 128 S C 0.390 174.982 174.600 -0.014 0.000 0.984 128 S CA 0.666 58.859 58.200 -0.011 0.000 1.001 128 S CB -0.089 63.111 63.200 -0.001 0.000 0.788 128 S HN 1.535 nan 8.310 nan 0.000 0.456 129 C N 1.896 121.183 119.300 -0.023 0.000 2.408 129 C HA 0.778 5.237 4.460 -0.001 0.000 0.321 129 C C -0.469 174.490 174.990 -0.051 0.000 1.245 129 C CA -1.056 57.946 59.018 -0.027 0.000 1.523 129 C CB 0.434 28.162 27.740 -0.020 0.000 2.178 129 C HN 0.694 nan 8.230 nan 0.000 0.488 130 L N 7.508 128.695 121.223 -0.061 0.000 2.289 130 L HA 0.715 5.054 4.340 -0.001 0.000 0.285 130 L C -0.635 176.166 176.870 -0.114 0.000 1.049 130 L CA 0.092 54.868 54.840 -0.108 0.000 0.804 130 L CB 0.830 42.823 42.059 -0.110 0.000 1.195 130 L HN 0.647 nan 8.230 nan 0.000 0.428 131 I N 5.763 126.243 120.570 -0.150 0.000 2.406 131 I HA 0.494 4.663 4.170 -0.001 0.000 0.290 131 I C -0.969 175.039 176.117 -0.181 0.000 0.999 131 I CA -0.830 60.395 61.300 -0.125 0.000 1.124 131 I CB 1.901 39.847 38.000 -0.091 0.000 1.289 131 I HN 0.279 nan 8.210 nan 0.000 0.441 132 V N 5.166 125.001 119.914 -0.131 0.000 2.588 132 V HA 0.308 4.428 4.120 -0.001 0.000 0.304 132 V C -0.306 175.761 176.094 -0.045 0.000 1.042 132 V CA -0.851 61.377 62.300 -0.120 0.000 0.877 132 V CB 1.938 33.720 31.823 -0.068 0.000 0.996 132 V HN 0.694 nan 8.190 nan 0.000 0.425 133 N N 4.542 123.224 118.700 -0.029 0.000 2.422 133 N HA 0.609 5.348 4.740 -0.001 0.000 0.264 133 N C -0.973 174.542 175.510 0.008 0.000 1.063 133 N CA -0.453 52.593 53.050 -0.008 0.000 0.959 133 N CB 1.168 39.651 38.487 -0.007 0.000 1.087 133 N HN 0.511 nan 8.380 nan 0.000 0.483 134 L N 3.231 124.456 121.223 0.003 0.000 2.322 134 L HA 0.622 4.961 4.340 -0.001 0.000 0.269 134 L C -1.909 174.962 176.870 0.002 0.000 1.012 134 L CA -2.055 52.784 54.840 -0.001 0.000 0.815 134 L CB 1.703 43.753 42.059 -0.016 0.000 1.295 134 L HN 0.347 nan 8.230 nan 0.000 0.438 135 P HA 0.097 nan 4.420 nan 0.000 0.289 135 P C 0.042 177.347 177.300 0.008 0.000 1.299 135 P CA -0.254 62.848 63.100 0.003 0.000 0.766 135 P CB 0.905 32.605 31.700 0.000 0.000 1.226 136 G N -0.683 108.124 108.800 0.012 0.000 2.656 136 G HA2 0.022 3.981 3.960 -0.001 0.000 0.211 136 G HA3 0.022 3.981 3.960 -0.001 0.000 0.211 136 G C 0.481 175.394 174.900 0.023 0.000 1.137 136 G CA 0.051 45.164 45.100 0.021 0.000 0.802 136 G HN 0.350 nan 8.290 nan 0.000 0.527 137 K N 0.993 121.403 120.400 0.015 0.000 2.276 137 K HA 0.244 4.563 4.320 -0.001 0.000 0.283 137 K C -1.774 174.836 176.600 0.015 0.000 1.044 137 K CA -1.732 54.565 56.287 0.017 0.000 0.944 137 K CB 2.012 34.519 32.500 0.011 0.000 1.012 137 K HN -0.154 nan 8.250 nan 0.000 0.472 138 P HA -0.286 nan 4.420 nan 0.000 0.216 138 P C 1.268 178.577 177.300 0.016 0.000 1.157 138 P CA 1.180 64.294 63.100 0.024 0.000 0.880 138 P CB 0.245 31.965 31.700 0.034 0.000 0.791 139 Q N -0.157 119.653 119.800 0.015 0.000 2.061 139 Q HA -0.152 4.188 4.340 -0.001 0.000 0.204 139 Q C 2.053 178.054 176.000 0.002 0.000 0.984 139 Q CA 2.204 58.014 55.803 0.012 0.000 0.846 139 Q CB -0.785 27.959 28.738 0.011 0.000 0.902 139 Q HN 0.175 nan 8.270 nan 0.000 0.421 140 S N 0.654 116.354 115.700 -0.001 0.000 2.383 140 S HA -0.031 4.439 4.470 -0.001 0.000 0.227 140 S C 2.073 176.659 174.600 -0.023 0.000 1.026 140 S CA 0.953 59.148 58.200 -0.009 0.000 0.981 140 S CB -0.193 63.005 63.200 -0.005 0.000 0.818 140 S HN 0.372 nan 8.310 nan 0.000 0.472 141 I N 1.581 122.136 120.570 -0.026 0.000 2.226 141 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 141 I C 2.536 178.590 176.117 -0.103 0.000 1.100 141 I CA 1.253 62.519 61.300 -0.057 0.000 1.374 141 I CB -0.268 37.707 38.000 -0.041 0.000 1.057 141 I HN 0.265 nan 8.210 nan 0.000 0.413 142 K N 1.141 121.506 120.400 -0.059 0.000 2.001 142 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 142 K C 2.140 178.712 176.600 -0.047 0.000 1.048 142 K CA 1.991 58.249 56.287 -0.048 0.000 0.932 142 K CB -0.081 32.438 32.500 0.032 0.000 0.715 142 K HN 0.297 nan 8.250 nan 0.000 0.437 143 V N -0.524 119.375 119.914 -0.025 0.000 2.490 143 V HA -0.257 3.862 4.120 -0.001 0.000 0.250 143 V C 2.264 178.334 176.094 -0.040 0.000 1.061 143 V CA 1.673 63.961 62.300 -0.019 0.000 1.064 143 V CB -1.168 30.648 31.823 -0.011 0.000 0.670 143 V HN 0.413 nan 8.190 nan 0.000 0.461 144 C N 0.115 119.380 119.300 -0.058 0.000 2.453 144 C HA 0.041 4.500 4.460 -0.001 0.000 0.277 144 C C 2.767 177.701 174.990 -0.093 0.000 1.262 144 C CA 1.208 60.190 59.018 -0.060 0.000 1.718 144 C CB -1.135 26.577 27.740 -0.047 0.000 2.031 144 C HN 0.599 nan 8.230 nan 0.000 0.480 145 L N 0.584 121.694 121.223 -0.188 0.000 2.046 145 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 145 L C 2.280 179.075 176.870 -0.126 0.000 1.077 145 L CA 1.456 56.116 54.840 -0.299 0.000 0.747 145 L CB -0.749 40.783 42.059 -0.878 0.000 0.896 145 L HN 0.351 nan 8.230 nan 0.000 0.432 146 D N 0.057 120.430 120.400 -0.045 0.000 2.218 146 D HA -0.153 4.487 4.640 -0.001 0.000 0.204 146 D C 2.113 178.425 176.300 0.019 0.000 0.976 146 D CA 1.424 55.467 54.000 0.072 0.000 0.853 146 D CB 0.137 40.984 40.800 0.078 0.000 0.939 146 D HN 0.354 nan 8.370 nan 0.000 0.481 147 A N 0.493 123.298 122.820 -0.026 0.000 1.898 147 A HA -0.057 4.262 4.320 -0.001 0.000 0.214 147 A C 2.362 179.890 177.584 -0.093 0.000 1.183 147 A CA 1.513 53.518 52.037 -0.054 0.000 0.622 147 A CB -0.339 18.622 19.000 -0.065 0.000 0.824 147 A HN 0.223 nan 8.150 nan 0.000 0.444 148 V N -3.832 116.023 119.914 -0.099 0.000 3.125 148 V HA 0.034 4.153 4.120 -0.001 0.000 0.249 148 V C 2.174 178.247 176.094 -0.036 0.000 1.113 148 V CA 1.544 63.747 62.300 -0.161 0.000 1.106 148 V CB -0.568 31.156 31.823 -0.164 0.000 0.768 148 V HN 0.306 nan 8.190 nan 0.000 0.468 149 M N 2.058 121.675 119.600 0.029 0.000 2.195 149 M HA 0.018 4.498 4.480 -0.001 0.000 0.260 149 M C -0.408 175.937 176.300 0.076 0.000 1.066 149 M CA 2.032 57.383 55.300 0.085 0.000 1.089 149 M CB -1.604 31.091 32.600 0.157 0.000 1.377 149 M HN 0.277 nan 8.290 nan 0.000 0.411 150 P HA -0.045 nan 4.420 nan 0.000 0.221 150 P C 0.501 177.863 177.300 0.103 0.000 1.145 150 P CA 1.791 64.930 63.100 0.065 0.000 0.795 150 P CB -0.144 31.579 31.700 0.037 0.000 0.775 151 A N -2.103 120.765 122.820 0.080 0.000 2.343 151 A HA 0.162 4.482 4.320 -0.001 0.000 0.223 151 A C 1.873 179.584 177.584 0.211 0.000 1.214 151 A CA -0.042 52.081 52.037 0.145 0.000 0.900 151 A CB -0.838 18.177 19.000 0.025 0.000 0.942 151 A HN 0.045 nan 8.150 nan 0.000 0.507 152 I N 0.470 121.148 120.570 0.181 0.000 2.163 152 I HA -0.133 4.036 4.170 -0.001 0.000 0.240 152 I C -0.645 175.545 176.117 0.121 0.000 1.081 152 I CA 1.319 62.730 61.300 0.185 0.000 1.353 152 I CB -0.909 37.181 38.000 0.150 0.000 1.054 152 I HN 0.159 nan 8.210 nan 0.000 0.407 153 P HA -0.229 nan 4.420 nan 0.000 0.215 153 P C 1.543 178.915 177.300 0.120 0.000 1.153 153 P CA 1.474 64.594 63.100 0.033 0.000 0.853 153 P CB -0.143 31.533 31.700 -0.039 0.000 0.788 154 Y N -0.329 120.007 120.300 0.060 0.000 2.242 154 Y HA -0.213 4.336 4.550 -0.001 0.000 0.291 154 Y C 2.422 178.386 175.900 0.106 0.000 1.137 154 Y CA 0.672 58.832 58.100 0.099 0.000 1.181 154 Y CB -1.233 37.348 38.460 0.202 0.000 0.989 154 Y HN 0.004 nan 8.280 nan 0.000 0.527 155 C N 0.267 119.591 119.300 0.039 0.000 2.429 155 C HA -0.179 4.280 4.460 -0.001 0.000 0.277 155 C C 2.724 177.671 174.990 -0.072 0.000 1.262 155 C CA 1.414 60.398 59.018 -0.058 0.000 1.733 155 C CB -1.541 26.254 27.740 0.091 0.000 2.010 155 C HN 0.625 nan 8.230 nan 0.000 0.483 156 I N 0.917 121.479 120.570 -0.013 0.000 2.286 156 I HA -0.155 4.014 4.170 -0.001 0.000 0.248 156 I C 2.156 178.265 176.117 -0.014 0.000 1.115 156 I CA 1.730 63.023 61.300 -0.013 0.000 1.392 156 I CB -0.608 37.392 38.000 0.001 0.000 1.065 156 I HN 0.363 nan 8.210 nan 0.000 0.418 157 D N 1.078 121.476 120.400 -0.004 0.000 2.104 157 D HA -0.156 4.484 4.640 -0.001 0.000 0.194 157 D C 2.303 178.577 176.300 -0.045 0.000 0.994 157 D CA 1.326 55.340 54.000 0.024 0.000 0.830 157 D CB -0.364 40.500 40.800 0.107 0.000 0.959 157 D HN 0.304 nan 8.370 nan 0.000 0.452 158 L N 0.820 121.944 121.223 -0.165 0.000 2.265 158 L HA -0.059 4.281 4.340 -0.001 0.000 0.215 158 L C 2.208 179.028 176.870 -0.082 0.000 1.117 158 L CA 0.643 55.386 54.840 -0.162 0.000 0.782 158 L CB -0.415 41.474 42.059 -0.283 0.000 0.914 158 L HN 0.151 nan 8.230 nan 0.000 0.441 159 I N -4.008 116.524 120.570 -0.063 0.000 3.956 159 I HA 0.388 4.557 4.170 -0.001 0.000 0.333 159 I C 1.178 177.284 176.117 -0.018 0.000 1.302 159 I CA 0.469 61.746 61.300 -0.038 0.000 1.122 159 I CB 0.006 37.982 38.000 -0.040 0.000 1.013 159 I HN 0.171 nan 8.210 nan 0.000 0.405 160 G N 1.410 110.205 108.800 -0.009 0.000 2.137 160 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.237 160 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.237 160 G C 0.467 175.378 174.900 0.019 0.000 1.002 160 G CA -0.133 44.973 45.100 0.009 0.000 0.702 160 G HN 0.822 nan 8.290 nan 0.000 0.515 161 G N -0.434 108.377 108.800 0.019 0.000 2.563 161 G HA2 0.788 4.747 3.960 -0.001 0.000 0.283 161 G HA3 0.788 4.747 3.960 -0.001 0.000 0.283 161 G C 0.727 175.659 174.900 0.054 0.000 1.309 161 G CA 0.286 45.402 45.100 0.027 0.000 1.022 161 G HN 1.540 nan 8.290 nan 0.000 0.501 162 A N -1.284 121.572 122.820 0.059 0.000 2.406 162 A HA 0.435 4.754 4.320 -0.001 0.000 0.243 162 A C -0.546 177.110 177.584 0.121 0.000 1.082 162 A CA -0.298 51.795 52.037 0.094 0.000 0.786 162 A CB 0.100 19.152 19.000 0.087 0.000 1.029 162 A HN 0.714 nan 8.150 nan 0.000 0.495 163 Y N 1.028 121.349 120.300 0.035 0.000 2.402 163 Y HA 0.523 5.073 4.550 0.000 0.000 0.333 163 Y C -0.316 175.607 175.900 0.038 0.000 1.076 163 Y CA -0.029 58.093 58.100 0.036 0.000 1.299 163 Y CB 0.222 38.702 38.460 0.033 0.000 1.197 163 Y HN 0.435 nan 8.280 nan 0.000 0.517 164 I N 6.008 126.247 120.570 -0.552 0.000 2.582 164 I HA 0.287 4.456 4.170 -0.001 0.000 0.292 164 I C -1.232 174.528 176.117 -0.595 0.000 1.066 164 I CA -0.818 60.230 61.300 -0.420 0.000 1.053 164 I CB 2.150 40.011 38.000 -0.231 0.000 1.241 164 I HN 0.534 nan 8.210 nan 0.000 0.421 165 D N 3.029 123.193 120.400 -0.394 0.000 2.601 165 D HA 0.650 5.290 4.640 -0.001 0.000 0.230 165 D C -0.909 175.316 176.300 -0.125 0.000 1.106 165 D CA -0.029 53.813 54.000 -0.263 0.000 0.873 165 D CB 2.256 42.952 40.800 -0.174 0.000 1.515 165 D HN 0.599 nan 8.370 nan 0.000 0.468 166 T N -0.827 113.677 114.554 -0.083 0.000 2.930 166 T HA 0.422 4.771 4.350 -0.001 0.000 0.290 166 T C -0.456 174.221 174.700 -0.037 0.000 1.052 166 T CA -0.976 61.087 62.100 -0.062 0.000 1.017 166 T CB 1.396 70.230 68.868 -0.057 0.000 1.137 166 T HN 0.199 nan 8.240 nan 0.000 0.511 167 D N 2.530 122.905 120.400 -0.041 0.000 2.342 167 D HA 0.185 4.825 4.640 -0.001 0.000 0.260 167 D C -0.968 175.317 176.300 -0.026 0.000 1.278 167 D CA -2.268 51.715 54.000 -0.029 0.000 0.910 167 D CB 1.150 41.927 40.800 -0.038 0.000 1.079 167 D HN 0.238 nan 8.370 nan 0.000 0.496 168 P HA -0.155 nan 4.420 nan 0.000 0.222 168 P C 0.526 177.822 177.300 -0.007 0.000 1.142 168 P CA 0.692 63.788 63.100 -0.007 0.000 0.788 168 P CB 0.412 32.111 31.700 -0.002 0.000 0.767 169 N N -0.315 118.378 118.700 -0.012 0.000 2.461 169 N HA 0.001 4.741 4.740 -0.001 0.000 0.188 169 N C 1.349 176.848 175.510 -0.018 0.000 1.134 169 N CA 0.655 53.697 53.050 -0.012 0.000 0.878 169 N CB 0.190 38.670 38.487 -0.012 0.000 0.972 169 N HN 0.395 nan 8.380 nan 0.000 0.456 170 K N -0.377 120.007 120.400 -0.028 0.000 2.412 170 K HA 0.186 4.505 4.320 -0.001 0.000 0.201 170 K C -0.046 176.540 176.600 -0.023 0.000 1.275 170 K CA 0.406 56.668 56.287 -0.042 0.000 0.910 170 K CB 1.331 33.777 32.500 -0.089 0.000 1.346 170 K HN -0.039 nan 8.250 nan 0.000 0.490 171 V N 0.073 119.976 119.914 -0.018 0.000 2.809 171 V HA 0.342 4.462 4.120 -0.001 0.000 0.290 171 V C -1.435 174.665 176.094 0.009 0.000 1.305 171 V CA -1.178 61.130 62.300 0.012 0.000 0.939 171 V CB 1.645 33.494 31.823 0.043 0.000 1.081 171 V HN 0.073 nan 8.190 nan 0.000 0.439 172 K N 3.320 123.733 120.400 0.021 0.000 2.248 172 K HA 0.802 5.121 4.320 -0.001 0.000 0.281 172 K C 0.194 176.820 176.600 0.043 0.000 1.054 172 K CA -0.013 56.288 56.287 0.023 0.000 0.903 172 K CB 1.571 34.087 32.500 0.027 0.000 1.077 172 K HN 1.229 nan 8.250 nan 0.000 0.474 173 A N 5.287 128.124 122.820 0.027 0.000 2.302 173 A HA 0.193 4.513 4.320 -0.001 0.000 0.295 173 A C -0.457 177.158 177.584 0.051 0.000 1.235 173 A CA -0.551 51.514 52.037 0.047 0.000 0.876 173 A CB -0.199 18.801 19.000 0.000 0.000 1.133 173 A HN 0.776 nan 8.150 nan 0.000 0.533 174 F N 3.443 123.375 119.950 -0.031 0.000 2.506 174 F HA 0.500 5.026 4.527 -0.001 0.000 0.351 174 F C 0.656 176.354 175.800 -0.170 0.000 1.136 174 F CA 0.662 58.604 58.000 -0.096 0.000 1.298 174 F CB 0.464 39.394 39.000 -0.116 0.000 1.145 174 F HN 0.605 nan 8.300 nan 0.000 0.593 175 R N 5.573 125.170 120.500 -1.505 0.000 2.563 175 R HA 0.250 4.589 4.340 -0.001 0.000 0.262 175 R C -2.571 172.987 176.300 -1.237 0.000 1.128 175 R CA -1.600 53.785 56.100 -1.193 0.000 0.969 175 R CB 1.753 31.811 30.300 -0.403 0.000 1.251 175 R HN 0.504 nan 8.270 nan 0.000 0.442 176 P HA 0.052 nan 4.420 nan 0.000 0.273 176 P C -0.494 176.657 177.300 -0.248 0.000 1.250 176 P CA -0.381 62.449 63.100 -0.452 0.000 0.793 176 P CB 0.925 32.518 31.700 -0.178 0.000 1.011 177 K N 0.000 120.320 120.400 -0.133 0.000 2.780 177 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 177 K CA 0.000 56.239 56.287 -0.081 0.000 0.838 177 K CB 0.000 32.474 32.500 -0.042 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543