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 1zof_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVVTKLAPDF KAPAVLGNNE VDEHFELSKN LGKNGVILFF WPKDFTFVCP DATA SEQUENCE TEIIAFDKRV KDFHEKGFNV IGVSIDSEQV HFAWKNTPVE KGGIGQVSFP DATA SEQUENCE MVADITKSIS RDYDVLFEEA IALRGAFLID KNMKVRHAVI NDLPLGRNAD DATA SEQUENCE EMLRMVDALL HFEEHGEVCP AGWRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 V N 1.991 121.928 119.914 0.038 0.000 2.996 2 V HA 0.186 4.307 4.120 0.002 0.000 0.235 2 V C 0.203 176.331 176.094 0.058 0.000 1.205 2 V CA 0.310 62.619 62.300 0.016 0.000 1.225 2 V CB 1.255 33.110 31.823 0.053 0.000 0.995 2 V HN 0.688 nan 8.190 nan 0.000 0.484 3 V N 2.789 122.774 119.914 0.117 0.000 2.763 3 V HA 0.237 4.358 4.120 0.002 0.000 0.306 3 V C 1.443 177.587 176.094 0.085 0.000 1.059 3 V CA 1.622 64.001 62.300 0.131 0.000 1.138 3 V CB 0.200 32.110 31.823 0.146 0.000 0.940 3 V HN 0.941 nan 8.190 nan 0.000 0.489 4 T N 0.930 115.535 114.554 0.086 0.000 7.990 4 T HA -0.214 4.138 4.350 0.002 0.000 0.305 4 T C 0.228 174.953 174.700 0.041 0.000 2.080 4 T CA 1.237 63.374 62.100 0.063 0.000 3.423 4 T CB -1.499 67.400 68.868 0.051 0.000 1.630 4 T HN 0.650 nan 8.240 nan 0.000 0.911 5 K N 0.816 121.231 120.400 0.026 0.000 2.148 5 K HA 0.753 5.075 4.320 0.002 0.000 0.239 5 K C 0.484 177.077 176.600 -0.011 0.000 1.018 5 K CA -0.960 55.326 56.287 -0.002 0.000 0.923 5 K CB 0.797 33.282 32.500 -0.026 0.000 1.117 5 K HN 0.231 nan 8.250 nan 0.000 0.477 6 L N 1.661 122.864 121.223 -0.032 0.000 2.453 6 L HA 0.055 4.397 4.340 0.002 0.000 0.272 6 L C 0.153 176.978 176.870 -0.076 0.000 1.182 6 L CA -0.353 54.463 54.840 -0.040 0.000 0.858 6 L CB 0.814 42.844 42.059 -0.048 0.000 1.120 6 L HN 0.744 nan 8.230 nan 0.000 0.474 7 A N 7.053 129.844 122.820 -0.049 0.000 2.451 7 A HA 0.373 4.694 4.320 0.002 0.000 0.266 7 A C -2.114 175.397 177.584 -0.121 0.000 1.119 7 A CA -1.232 50.768 52.037 -0.062 0.000 0.786 7 A CB -0.394 18.651 19.000 0.075 0.000 1.061 7 A HN 0.425 nan 8.150 nan 0.000 0.503 8 P HA 0.033 nan 4.420 nan 0.000 0.264 8 P C -0.489 176.792 177.300 -0.031 0.000 1.193 8 P CA 0.076 63.050 63.100 -0.210 0.000 0.763 8 P CB 0.715 32.191 31.700 -0.375 0.000 0.810 9 D N 2.336 122.702 120.400 -0.057 0.000 2.411 9 D HA 0.501 5.142 4.640 0.002 0.000 0.251 9 D C -0.457 175.843 176.300 0.001 0.000 1.201 9 D CA 0.055 53.971 54.000 -0.140 0.000 0.996 9 D CB 0.434 41.145 40.800 -0.147 0.000 1.101 9 D HN 0.272 nan 8.370 nan 0.000 0.504 10 F N -1.510 118.467 119.950 0.045 0.000 2.703 10 F HA 0.460 4.989 4.527 0.003 0.000 0.308 10 F C -1.311 174.514 175.800 0.043 0.000 1.126 10 F CA -1.211 56.822 58.000 0.056 0.000 0.959 10 F CB 1.054 40.111 39.000 0.095 0.000 1.297 10 F HN 0.157 nan 8.300 nan 0.000 0.441 11 K N 2.158 122.807 120.400 0.415 0.000 2.664 11 K HA 0.840 5.161 4.320 0.002 0.000 0.234 11 K C -1.584 175.192 176.600 0.294 0.000 0.980 11 K CA -0.335 56.141 56.287 0.314 0.000 0.996 11 K CB 1.103 33.713 32.500 0.183 0.000 1.190 11 K HN 1.149 nan 8.250 nan 0.000 0.479 12 A N 3.605 126.616 122.820 0.318 0.000 2.486 12 A HA 0.806 5.127 4.320 0.002 0.000 0.289 12 A C -2.869 174.776 177.584 0.102 0.000 1.176 12 A CA -1.622 50.484 52.037 0.115 0.000 0.757 12 A CB 1.423 20.392 19.000 -0.052 0.000 1.337 12 A HN 0.487 nan 8.150 nan 0.000 0.423 13 P HA 0.521 nan 4.420 nan 0.000 0.285 13 P C -0.839 176.418 177.300 -0.073 0.000 1.259 13 P CA 0.102 63.170 63.100 -0.054 0.000 0.794 13 P CB 1.630 33.261 31.700 -0.116 0.000 0.940 14 A N 3.271 126.049 122.820 -0.070 0.000 2.449 14 A HA 0.527 4.849 4.320 0.002 0.000 0.302 14 A C -0.786 176.733 177.584 -0.109 0.000 1.048 14 A CA -0.714 51.225 52.037 -0.163 0.000 0.708 14 A CB 1.459 20.167 19.000 -0.487 0.000 1.274 14 A HN 0.277 nan 8.150 nan 0.000 0.410 15 V N 4.007 123.903 119.914 -0.029 0.000 2.389 15 V HA 0.211 4.333 4.120 0.002 0.000 0.264 15 V C 0.658 176.731 176.094 -0.035 0.000 1.049 15 V CA -0.095 62.228 62.300 0.038 0.000 0.932 15 V CB -0.014 31.911 31.823 0.169 0.000 1.011 15 V HN 0.767 nan 8.190 nan 0.000 0.475 16 L N 3.591 124.802 121.223 -0.020 0.000 2.425 16 L HA 0.272 4.613 4.340 0.002 0.000 0.225 16 L C 2.008 178.859 176.870 -0.031 0.000 1.222 16 L CA 0.607 55.430 54.840 -0.028 0.000 0.832 16 L CB -0.155 41.920 42.059 0.028 0.000 1.238 16 L HN 0.695 nan 8.230 nan 0.000 0.533 17 G N 0.076 108.869 108.800 -0.012 0.000 2.394 17 G HA2 -0.242 3.719 3.960 0.002 0.000 0.214 17 G HA3 -0.242 3.719 3.960 0.002 0.000 0.214 17 G C 1.014 175.902 174.900 -0.020 0.000 1.176 17 G CA 0.752 45.830 45.100 -0.036 0.000 0.786 17 G HN 0.839 nan 8.290 nan 0.000 0.533 18 N N 0.295 119.008 118.700 0.021 0.000 2.567 18 N HA -0.006 4.736 4.740 0.002 0.000 0.195 18 N C 0.854 176.397 175.510 0.055 0.000 1.242 18 N CA 0.728 53.797 53.050 0.032 0.000 0.884 18 N CB -0.242 38.273 38.487 0.047 0.000 1.007 18 N HN 0.204 nan 8.380 nan 0.000 0.450 19 N N -0.898 117.839 118.700 0.061 0.000 2.900 19 N HA -0.229 4.513 4.740 0.002 0.000 0.240 19 N C -1.011 174.650 175.510 0.251 0.000 0.953 19 N CA 1.589 54.743 53.050 0.172 0.000 0.950 19 N CB -1.305 37.273 38.487 0.153 0.000 1.102 19 N HN 0.928 nan 8.380 nan 0.000 0.593 20 E N 0.176 120.455 120.200 0.132 0.000 2.283 20 E HA 0.404 4.756 4.350 0.002 0.000 0.278 20 E C 0.558 177.191 176.600 0.055 0.000 1.027 20 E CA -0.811 55.640 56.400 0.086 0.000 0.843 20 E CB 1.524 31.261 29.700 0.061 0.000 1.062 20 E HN 0.138 nan 8.360 nan 0.000 0.401 21 V N 0.468 120.386 119.914 0.006 0.000 2.530 21 V HA 0.231 4.353 4.120 0.002 0.000 0.282 21 V C -0.109 175.984 176.094 -0.002 0.000 1.048 21 V CA -0.728 61.564 62.300 -0.014 0.000 0.997 21 V CB 1.358 33.138 31.823 -0.072 0.000 0.987 21 V HN 0.786 nan 8.190 nan 0.000 0.477 22 D N 3.693 124.103 120.400 0.018 0.000 2.274 22 D HA 0.227 4.868 4.640 0.002 0.000 0.239 22 D C 0.786 177.096 176.300 0.017 0.000 1.104 22 D CA -0.293 53.747 54.000 0.067 0.000 0.840 22 D CB 1.941 42.847 40.800 0.177 0.000 1.100 22 D HN 0.704 nan 8.370 nan 0.000 0.477 23 E N 2.411 122.578 120.200 -0.055 0.000 2.072 23 E HA -0.133 4.218 4.350 0.002 0.000 0.191 23 E C 0.054 176.415 176.600 -0.397 0.000 0.985 23 E CA 1.121 57.354 56.400 -0.278 0.000 0.801 23 E CB -0.013 29.437 29.700 -0.416 0.000 0.750 23 E HN 0.594 nan 8.360 nan 0.000 0.452 24 H N -1.129 118.007 119.070 0.109 0.000 2.317 24 H HA 0.198 4.755 4.556 0.002 0.000 0.231 24 H C -0.912 174.519 175.328 0.172 0.000 1.442 24 H CA -0.536 55.584 56.048 0.120 0.000 1.336 24 H CB -0.520 29.282 29.762 0.066 0.000 1.533 24 H HN -0.073 nan 8.280 nan 0.000 0.522 25 F N 1.782 121.812 119.950 0.134 0.000 2.504 25 F HA 0.188 4.716 4.527 0.002 0.000 0.369 25 F C 0.230 176.142 175.800 0.186 0.000 1.082 25 F CA -0.172 57.914 58.000 0.144 0.000 1.216 25 F CB 0.513 39.600 39.000 0.145 0.000 1.108 25 F HN 0.311 nan 8.300 nan 0.000 0.554 26 E N 6.095 126.034 120.200 -0.434 0.000 2.165 26 E HA 0.144 4.496 4.350 0.002 0.000 0.266 26 E C 0.468 176.643 176.600 -0.709 0.000 0.889 26 E CA -0.668 55.499 56.400 -0.388 0.000 0.756 26 E CB 1.738 31.297 29.700 -0.234 0.000 1.131 26 E HN 0.787 nan 8.360 nan 0.000 0.411 27 L N 3.937 124.665 121.223 -0.825 0.000 1.991 27 L HA -0.300 4.041 4.340 0.002 0.000 0.221 27 L C 2.092 178.686 176.870 -0.460 0.000 1.079 27 L CA 2.874 57.242 54.840 -0.786 0.000 0.778 27 L CB -0.895 40.520 42.059 -1.073 0.000 0.893 27 L HN 0.654 nan 8.230 nan 0.000 0.437 28 S N -1.411 114.069 115.700 -0.367 0.000 2.419 28 S HA -0.215 4.256 4.470 0.002 0.000 0.233 28 S C 1.811 176.286 174.600 -0.208 0.000 1.016 28 S CA 1.352 59.413 58.200 -0.232 0.000 0.974 28 S CB -0.669 62.423 63.200 -0.180 0.000 0.786 28 S HN 0.604 nan 8.310 nan 0.000 0.492 29 K N 1.281 121.530 120.400 -0.253 0.000 2.444 29 K HA 0.223 4.544 4.320 0.002 0.000 0.193 29 K C 0.161 176.637 176.600 -0.208 0.000 1.024 29 K CA 0.111 56.279 56.287 -0.199 0.000 1.077 29 K CB 0.017 32.409 32.500 -0.180 0.000 0.833 29 K HN 0.348 nan 8.250 nan 0.000 0.517 30 N N 1.030 119.568 118.700 -0.269 0.000 2.480 30 N HA 0.150 4.892 4.740 0.002 0.000 0.281 30 N C -0.676 174.788 175.510 -0.077 0.000 1.381 30 N CA -0.010 52.931 53.050 -0.183 0.000 0.903 30 N CB 0.880 39.162 38.487 -0.341 0.000 1.274 30 N HN 0.051 nan 8.380 nan 0.000 0.505 31 L N -0.120 121.049 121.223 -0.090 0.000 2.399 31 L HA 0.515 4.856 4.340 0.002 0.000 0.265 31 L C 1.440 178.267 176.870 -0.071 0.000 1.089 31 L CA -0.728 54.070 54.840 -0.071 0.000 0.802 31 L CB 0.886 42.888 42.059 -0.095 0.000 1.180 31 L HN 0.067 nan 8.230 nan 0.000 0.454 32 G N 0.141 108.886 108.800 -0.091 0.000 2.588 32 G HA2 0.109 4.071 3.960 0.002 0.000 0.278 32 G HA3 0.109 4.071 3.960 0.002 0.000 0.278 32 G C 0.713 175.524 174.900 -0.149 0.000 1.307 32 G CA -0.295 44.740 45.100 -0.109 0.000 1.016 32 G HN 0.859 nan 8.290 nan 0.000 0.503 33 K N -1.680 118.644 120.400 -0.127 0.000 2.217 33 K HA 0.018 4.340 4.320 0.002 0.000 0.202 33 K C 1.205 177.703 176.600 -0.170 0.000 1.051 33 K CA 1.629 57.850 56.287 -0.109 0.000 0.952 33 K CB -0.046 32.421 32.500 -0.055 0.000 0.736 33 K HN 0.481 nan 8.250 nan 0.000 0.453 34 N N 0.084 118.587 118.700 -0.328 0.000 2.184 34 N HA 0.169 4.911 4.740 0.002 0.000 0.206 34 N C 0.015 175.041 175.510 -0.808 0.000 1.151 34 N CA -0.080 52.680 53.050 -0.483 0.000 0.878 34 N CB 1.340 39.553 38.487 -0.457 0.000 1.014 34 N HN 0.417 nan 8.380 nan 0.000 0.512 35 G N 0.204 108.604 108.800 -0.667 0.000 2.265 35 G HA2 0.006 3.967 3.960 0.002 0.000 0.246 35 G HA3 0.006 3.967 3.960 0.002 0.000 0.246 35 G C -1.653 173.062 174.900 -0.309 0.000 1.299 35 G CA -0.743 44.082 45.100 -0.458 0.000 1.117 35 G HN 0.003 nan 8.290 nan 0.000 0.485 36 V N 0.116 120.049 119.914 0.031 0.000 3.225 36 V HA 0.582 4.703 4.120 0.002 0.000 0.293 36 V C -1.041 175.225 176.094 0.286 0.000 1.405 36 V CA -0.864 61.560 62.300 0.206 0.000 1.038 36 V CB 2.073 33.955 31.823 0.098 0.000 1.123 36 V HN 0.886 nan 8.190 nan 0.000 0.447 37 I N 3.311 123.971 120.570 0.149 0.000 2.355 37 I HA 0.474 4.645 4.170 0.002 0.000 0.288 37 I C -0.545 175.591 176.117 0.031 0.000 0.999 37 I CA -0.394 60.932 61.300 0.044 0.000 1.163 37 I CB 1.220 39.070 38.000 -0.250 0.000 1.316 37 I HN 0.436 nan 8.210 nan 0.000 0.454 38 L N 9.156 130.450 121.223 0.118 0.000 2.282 38 L HA 0.651 4.993 4.340 0.002 0.000 0.288 38 L C -0.824 176.113 176.870 0.112 0.000 1.033 38 L CA -0.151 54.717 54.840 0.048 0.000 0.807 38 L CB 0.955 43.054 42.059 0.067 0.000 1.209 38 L HN 0.425 nan 8.230 nan 0.000 0.423 39 F N 2.907 122.682 119.950 -0.292 0.000 2.588 39 F HA 0.808 5.336 4.527 0.002 0.000 0.314 39 F C -1.445 174.198 175.800 -0.262 0.000 1.069 39 F CA -1.062 56.828 58.000 -0.184 0.000 0.931 39 F CB 1.053 39.739 39.000 -0.524 0.000 1.260 39 F HN 0.260 nan 8.300 nan 0.000 0.465 40 F N 0.970 120.971 119.950 0.085 0.000 2.585 40 F HA 0.775 5.303 4.527 0.002 0.000 0.350 40 F C -1.011 174.977 175.800 0.313 0.000 1.074 40 F CA -1.089 56.883 58.000 -0.047 0.000 1.032 40 F CB 1.787 40.770 39.000 -0.029 0.000 1.330 40 F HN 0.805 nan 8.300 nan 0.000 0.495 41 W N -0.411 121.055 121.300 0.278 0.000 3.901 41 W HA 0.539 5.201 4.660 0.002 0.000 0.274 41 W C -3.006 173.619 176.519 0.176 0.000 1.278 41 W CA -1.849 55.638 57.345 0.236 0.000 1.235 41 W CB -0.132 29.488 29.460 0.267 0.000 1.261 41 W HN 0.147 nan 8.180 nan 0.000 0.546 42 P HA -0.211 nan 4.420 nan 0.000 0.210 42 P C -0.492 176.919 177.300 0.186 0.000 1.151 42 P CA 2.927 66.153 63.100 0.210 0.000 0.949 42 P CB 0.178 31.982 31.700 0.175 0.000 0.786 43 K N -2.935 117.655 120.400 0.316 0.000 2.575 43 K HA 0.402 4.724 4.320 0.002 0.000 0.279 43 K C -1.401 175.246 176.600 0.078 0.000 0.969 43 K CA -0.964 55.435 56.287 0.186 0.000 0.868 43 K CB 1.074 33.578 32.500 0.006 0.000 1.457 43 K HN -0.269 nan 8.250 nan 0.000 0.426 44 D N 0.348 120.629 120.400 -0.198 0.000 2.377 44 D HA 0.258 4.899 4.640 0.002 0.000 0.245 44 D C -0.045 175.530 176.300 -1.209 0.000 1.196 44 D CA -0.115 53.087 54.000 -1.329 0.000 0.962 44 D CB -0.063 40.198 40.800 -0.898 0.000 1.127 44 D HN 0.554 nan 8.370 nan 0.000 0.471 45 F N -1.094 117.638 119.950 -2.030 0.000 3.048 45 F HA -0.254 4.275 4.527 0.002 0.000 0.269 45 F C 1.152 176.754 175.800 -0.331 0.000 0.960 45 F CA 0.576 58.117 58.000 -0.766 0.000 0.909 45 F CB -2.283 36.434 39.000 -0.472 0.000 0.837 45 F HN 0.170 nan 8.300 nan 0.000 0.768 46 T N -0.875 113.602 114.554 -0.128 0.000 2.795 46 T HA 0.198 4.549 4.350 0.002 0.000 0.314 46 T C 1.426 176.247 174.700 0.201 0.000 1.069 46 T CA 0.047 62.121 62.100 -0.044 0.000 1.071 46 T CB 0.519 69.456 68.868 0.114 0.000 0.988 46 T HN 0.252 nan 8.240 nan 0.000 0.543 47 F N 1.245 121.261 119.950 0.111 0.000 2.530 47 F HA 0.169 4.697 4.527 0.002 0.000 0.292 47 F C 1.676 177.531 175.800 0.091 0.000 1.109 47 F CA -0.419 57.640 58.000 0.098 0.000 1.450 47 F CB 0.215 39.257 39.000 0.070 0.000 1.114 47 F HN 0.315 nan 8.300 nan 0.000 0.560 48 V N -0.159 119.916 119.914 0.269 0.000 5.419 48 V HA 0.110 4.231 4.120 0.002 0.000 0.270 48 V C 0.037 176.221 176.094 0.149 0.000 1.335 48 V CA -0.213 62.190 62.300 0.172 0.000 0.646 48 V CB 1.243 33.142 31.823 0.126 0.000 1.265 48 V HN 0.116 nan 8.190 nan 0.000 0.359 49 C N 0.476 119.838 119.300 0.103 0.000 2.454 49 C HA 0.528 4.989 4.460 0.002 0.000 0.336 49 C C -1.985 173.040 174.990 0.059 0.000 1.189 49 C CA -0.579 58.481 59.018 0.069 0.000 1.877 49 C CB 0.904 28.660 27.740 0.027 0.000 2.348 49 C HN 0.711 nan 8.230 nan 0.000 0.508 50 P HA 0.040 nan 4.420 nan 0.000 0.253 50 P C 1.351 178.592 177.300 -0.098 0.000 1.508 50 P CA 0.504 63.549 63.100 -0.092 0.000 0.883 50 P CB -0.184 31.333 31.700 -0.305 0.000 1.519 51 T N -2.084 112.445 114.554 -0.043 0.000 2.634 51 T HA -0.362 3.990 4.350 0.002 0.000 0.256 51 T C 1.632 176.290 174.700 -0.069 0.000 1.131 51 T CA 1.590 63.660 62.100 -0.051 0.000 1.149 51 T CB -0.899 67.957 68.868 -0.020 0.000 0.849 51 T HN 0.114 nan 8.240 nan 0.000 0.457 52 E N 1.429 121.623 120.200 -0.010 0.000 2.002 52 E HA -0.105 4.247 4.350 0.002 0.000 0.205 52 E C 2.355 178.964 176.600 0.014 0.000 1.020 52 E CA 1.700 58.134 56.400 0.057 0.000 0.856 52 E CB -0.663 29.185 29.700 0.246 0.000 0.788 52 E HN 0.639 nan 8.360 nan 0.000 0.477 53 I N 1.241 121.788 120.570 -0.039 0.000 2.236 53 I HA -0.288 3.884 4.170 0.002 0.000 0.249 53 I C 2.427 178.526 176.117 -0.030 0.000 1.102 53 I CA 1.115 62.386 61.300 -0.049 0.000 1.365 53 I CB -0.606 37.128 38.000 -0.444 0.000 1.051 53 I HN 0.124 nan 8.210 nan 0.000 0.420 54 I N 0.207 120.706 120.570 -0.119 0.000 2.086 54 I HA -0.310 3.862 4.170 0.002 0.000 0.233 54 I C 2.763 178.816 176.117 -0.107 0.000 1.060 54 I CA 1.459 62.691 61.300 -0.114 0.000 1.326 54 I CB -0.826 37.097 38.000 -0.128 0.000 1.067 54 I HN 0.217 nan 8.210 nan 0.000 0.398 55 A N 1.002 123.720 122.820 -0.170 0.000 1.909 55 A HA -0.298 4.024 4.320 0.002 0.000 0.221 55 A C 2.175 179.577 177.584 -0.302 0.000 1.223 55 A CA 2.219 54.096 52.037 -0.266 0.000 0.658 55 A CB -1.370 17.401 19.000 -0.383 0.000 0.831 55 A HN 0.380 nan 8.150 nan 0.000 0.462 56 F N -0.132 119.631 119.950 -0.313 0.000 2.134 56 F HA -0.146 4.382 4.527 0.002 0.000 0.299 56 F C 2.142 177.802 175.800 -0.233 0.000 1.097 56 F CA 1.888 59.633 58.000 -0.425 0.000 1.264 56 F CB -0.669 37.700 39.000 -1.052 0.000 1.001 56 F HN 0.406 nan 8.300 nan 0.000 0.479 57 D N -0.094 120.379 120.400 0.121 0.000 2.218 57 D HA -0.151 4.491 4.640 0.002 0.000 0.204 57 D C 1.868 178.228 176.300 0.101 0.000 0.976 57 D CA 1.060 55.212 54.000 0.255 0.000 0.853 57 D CB 0.053 41.011 40.800 0.264 0.000 0.939 57 D HN -0.067 nan 8.370 nan 0.000 0.481 58 K N -0.097 120.311 120.400 0.012 0.000 2.366 58 K HA 0.033 4.355 4.320 0.002 0.000 0.198 58 K C 1.702 178.279 176.600 -0.039 0.000 1.044 58 K CA 0.508 56.776 56.287 -0.031 0.000 0.973 58 K CB 0.082 32.538 32.500 -0.074 0.000 0.767 58 K HN 0.123 nan 8.250 nan 0.000 0.475 59 R N 0.197 120.696 120.500 -0.002 0.000 2.308 59 R HA 0.034 4.376 4.340 0.002 0.000 0.202 59 R C 1.997 178.390 176.300 0.154 0.000 0.898 59 R CA 0.297 56.392 56.100 -0.007 0.000 1.046 59 R CB -0.624 29.642 30.300 -0.057 0.000 1.026 59 R HN 0.070 nan 8.270 nan 0.000 0.512 60 V N -0.397 119.620 119.914 0.171 0.000 2.311 60 V HA -0.359 3.763 4.120 0.002 0.000 0.256 60 V C 1.582 177.560 176.094 -0.193 0.000 1.077 60 V CA 1.750 64.089 62.300 0.065 0.000 1.067 60 V CB -0.375 31.463 31.823 0.025 0.000 0.659 60 V HN 0.074 nan 8.190 nan 0.000 0.451 61 K N 0.393 120.715 120.400 -0.131 0.000 2.103 61 K HA -0.048 4.273 4.320 0.002 0.000 0.204 61 K C 1.923 178.520 176.600 -0.006 0.000 1.052 61 K CA 1.526 57.747 56.287 -0.110 0.000 0.945 61 K CB -0.833 31.642 32.500 -0.041 0.000 0.722 61 K HN 0.635 nan 8.250 nan 0.000 0.443 62 D N 0.408 120.775 120.400 -0.054 0.000 2.117 62 D HA -0.132 4.509 4.640 0.002 0.000 0.197 62 D C 1.965 178.227 176.300 -0.064 0.000 0.987 62 D CA 1.001 54.928 54.000 -0.122 0.000 0.829 62 D CB -0.303 40.322 40.800 -0.293 0.000 0.961 62 D HN 0.101 nan 8.370 nan 0.000 0.460 63 F N 0.955 120.936 119.950 0.050 0.000 2.146 63 F HA -0.132 4.396 4.527 0.002 0.000 0.298 63 F C 2.523 178.511 175.800 0.315 0.000 1.096 63 F CA 0.952 59.044 58.000 0.154 0.000 1.275 63 F CB -0.639 38.467 39.000 0.176 0.000 1.008 63 F HN 0.044 nan 8.300 nan 0.000 0.480 64 H N 0.330 119.597 119.070 0.329 0.000 2.352 64 H HA -0.141 4.416 4.556 0.002 0.000 0.299 64 H C 2.031 177.471 175.328 0.188 0.000 1.097 64 H CA 1.613 57.802 56.048 0.235 0.000 1.311 64 H CB -0.724 29.142 29.762 0.173 0.000 1.377 64 H HN 0.364 nan 8.280 nan 0.000 0.504 65 E N 0.203 120.574 120.200 0.284 0.000 2.204 65 E HA -0.120 4.231 4.350 0.002 0.000 0.195 65 E C 1.345 178.051 176.600 0.175 0.000 0.990 65 E CA 0.652 57.156 56.400 0.173 0.000 0.821 65 E CB 0.175 29.934 29.700 0.098 0.000 0.750 65 E HN 0.235 nan 8.360 nan 0.000 0.477 66 K N -0.447 120.097 120.400 0.240 0.000 2.404 66 K HA 0.091 4.412 4.320 0.002 0.000 0.194 66 K C 0.974 177.856 176.600 0.470 0.000 1.023 66 K CA 0.573 57.035 56.287 0.291 0.000 1.094 66 K CB 0.952 33.588 32.500 0.226 0.000 0.841 66 K HN 0.256 nan 8.250 nan 0.000 0.523 67 G N 1.216 110.234 108.800 0.363 0.000 2.136 67 G HA2 -0.263 3.699 3.960 0.002 0.000 0.242 67 G HA3 -0.263 3.699 3.960 0.002 0.000 0.242 67 G C -0.112 174.854 174.900 0.110 0.000 0.989 67 G CA -0.174 45.046 45.100 0.200 0.000 0.682 67 G HN 0.252 nan 8.290 nan 0.000 0.522 68 F N 0.358 120.436 119.950 0.212 0.000 2.507 68 F HA 0.557 5.086 4.527 0.002 0.000 0.327 68 F C 0.672 176.612 175.800 0.234 0.000 1.068 68 F CA -0.975 57.146 58.000 0.202 0.000 0.965 68 F CB 1.592 40.738 39.000 0.245 0.000 1.192 68 F HN 0.006 nan 8.300 nan 0.000 0.476 69 N N 0.053 118.931 118.700 0.295 0.000 2.404 69 N HA 0.672 5.414 4.740 0.002 0.000 0.297 69 N C -1.715 173.907 175.510 0.187 0.000 1.163 69 N CA -0.847 52.372 53.050 0.281 0.000 0.864 69 N CB 2.379 40.973 38.487 0.178 0.000 1.247 69 N HN 0.128 nan 8.380 nan 0.000 0.510 70 V N 2.206 122.231 119.914 0.185 0.000 2.459 70 V HA 0.520 4.641 4.120 0.002 0.000 0.295 70 V C -0.323 175.834 176.094 0.104 0.000 1.029 70 V CA -0.511 61.792 62.300 0.006 0.000 0.874 70 V CB 1.186 32.932 31.823 -0.129 0.000 0.985 70 V HN 0.530 nan 8.190 nan 0.000 0.438 71 I N 3.592 124.175 120.570 0.022 0.000 2.500 71 I HA 0.603 4.774 4.170 0.002 0.000 0.286 71 I C 0.427 176.316 176.117 -0.380 0.000 1.063 71 I CA -0.267 61.040 61.300 0.012 0.000 1.062 71 I CB 2.057 40.154 38.000 0.163 0.000 1.223 71 I HN 0.738 nan 8.210 nan 0.000 0.435 72 G N 4.850 113.329 108.800 -0.535 0.000 2.400 72 G HA2 0.714 4.676 3.960 0.002 0.000 0.333 72 G HA3 0.714 4.676 3.960 0.002 0.000 0.333 72 G C -0.936 173.504 174.900 -0.766 0.000 1.143 72 G CA -0.592 43.749 45.100 -1.265 0.000 0.914 72 G HN 0.517 nan 8.290 nan 0.000 0.480 73 V N -0.885 118.325 119.914 -1.174 0.000 3.007 73 V HA 0.939 5.060 4.120 0.002 0.000 0.311 73 V C -0.602 174.697 176.094 -1.326 0.000 1.120 73 V CA -0.550 61.114 62.300 -1.061 0.000 0.980 73 V CB 1.740 32.952 31.823 -1.017 0.000 1.033 73 V HN 1.167 nan 8.190 nan 0.000 0.429 74 S N 2.448 117.611 115.700 -0.894 0.000 2.556 74 S HA 0.556 5.027 4.470 0.002 0.000 0.271 74 S C 0.248 174.660 174.600 -0.314 0.000 1.135 74 S CA -0.094 57.650 58.200 -0.760 0.000 0.858 74 S CB 1.572 64.213 63.200 -0.933 0.000 1.114 74 S HN 1.850 nan 8.310 nan 0.000 0.468 75 I N 0.502 120.955 120.570 -0.195 0.000 3.369 75 I HA 0.296 4.467 4.170 0.002 0.000 0.288 75 I C 0.277 176.328 176.117 -0.111 0.000 1.321 75 I CA 0.306 61.533 61.300 -0.120 0.000 1.358 75 I CB -0.874 37.091 38.000 -0.057 0.000 1.038 75 I HN 0.339 nan 8.210 nan 0.000 0.516 76 D N 1.571 121.912 120.400 -0.098 0.000 2.283 76 D HA 0.225 4.867 4.640 0.002 0.000 0.248 76 D C 0.504 176.649 176.300 -0.257 0.000 1.072 76 D CA 0.164 54.115 54.000 -0.081 0.000 0.929 76 D CB 1.557 42.409 40.800 0.086 0.000 1.182 76 D HN 0.390 nan 8.370 nan 0.000 0.433 77 S N 0.689 116.280 115.700 -0.182 0.000 2.596 77 S HA -0.037 4.435 4.470 0.002 0.000 0.260 77 S C 1.228 175.632 174.600 -0.327 0.000 1.336 77 S CA -0.362 57.709 58.200 -0.215 0.000 0.993 77 S CB 0.955 64.092 63.200 -0.105 0.000 0.923 77 S HN 0.518 nan 8.310 nan 0.000 0.567 78 E N 0.702 120.746 120.200 -0.260 0.000 2.358 78 E HA -0.151 4.200 4.350 0.002 0.000 0.195 78 E C 1.420 178.030 176.600 0.018 0.000 1.010 78 E CA 0.562 56.849 56.400 -0.189 0.000 0.856 78 E CB -0.418 29.203 29.700 -0.132 0.000 0.795 78 E HN 0.765 nan 8.360 nan 0.000 0.504 79 Q N 1.359 121.164 119.800 0.008 0.000 2.016 79 Q HA -0.077 4.264 4.340 0.002 0.000 0.200 79 Q C 2.542 178.683 176.000 0.234 0.000 0.978 79 Q CA 1.616 57.470 55.803 0.084 0.000 0.833 79 Q CB -1.315 27.443 28.738 0.034 0.000 0.895 79 Q HN 0.323 nan 8.270 nan 0.000 0.427 80 V N 1.292 121.327 119.914 0.202 0.000 2.490 80 V HA -0.260 3.861 4.120 0.002 0.000 0.250 80 V C 2.062 178.431 176.094 0.458 0.000 1.061 80 V CA 1.980 64.484 62.300 0.341 0.000 1.064 80 V CB -0.485 31.489 31.823 0.252 0.000 0.670 80 V HN 0.259 nan 8.190 nan 0.000 0.461 81 H N -0.464 118.748 119.070 0.236 0.000 2.293 81 H HA -0.121 4.436 4.556 0.002 0.000 0.300 81 H C 1.893 177.387 175.328 0.277 0.000 1.082 81 H CA 2.255 58.456 56.048 0.254 0.000 1.308 81 H CB -0.907 28.966 29.762 0.185 0.000 1.375 81 H HN 0.583 nan 8.280 nan 0.000 0.495 82 F N 0.968 121.066 119.950 0.248 0.000 2.091 82 F HA -0.265 4.264 4.527 0.002 0.000 0.299 82 F C 2.491 178.402 175.800 0.186 0.000 1.103 82 F CA 1.543 59.634 58.000 0.152 0.000 1.228 82 F CB -0.665 38.399 39.000 0.106 0.000 0.984 82 F HN 0.181 nan 8.300 nan 0.000 0.477 83 A N 0.093 123.185 122.820 0.453 0.000 1.849 83 A HA -0.304 4.017 4.320 0.002 0.000 0.217 83 A C 2.117 179.968 177.584 0.445 0.000 1.202 83 A CA 1.877 54.185 52.037 0.452 0.000 0.629 83 A CB -1.939 17.423 19.000 0.603 0.000 0.834 83 A HN 0.673 nan 8.150 nan 0.000 0.447 84 W N 0.666 121.997 121.300 0.052 0.000 2.305 84 W HA -0.190 4.471 4.660 0.002 0.000 0.308 84 W C 2.283 178.632 176.519 -0.282 0.000 1.226 84 W CA 1.935 58.968 57.345 -0.521 0.000 1.253 84 W CB -0.451 28.511 29.460 -0.829 0.000 1.146 84 W HN 0.393 nan 8.180 nan 0.000 0.507 85 K N -0.582 119.778 120.400 -0.066 0.000 2.147 85 K HA -0.139 4.183 4.320 0.002 0.000 0.205 85 K C 1.542 178.002 176.600 -0.233 0.000 1.049 85 K CA 1.427 57.570 56.287 -0.240 0.000 0.936 85 K CB -0.279 32.060 32.500 -0.268 0.000 0.722 85 K HN 0.101 nan 8.250 nan 0.000 0.446 86 N N -0.044 118.532 118.700 -0.207 0.000 2.280 86 N HA -0.018 4.723 4.740 0.002 0.000 0.192 86 N C -0.384 175.109 175.510 -0.029 0.000 1.109 86 N CA 0.367 53.313 53.050 -0.173 0.000 0.855 86 N CB 0.761 39.084 38.487 -0.273 0.000 0.974 86 N HN -0.001 nan 8.380 nan 0.000 0.482 87 T N 3.326 117.919 114.554 0.064 0.000 2.794 87 T HA 0.216 4.568 4.350 0.002 0.000 0.296 87 T C -2.457 172.274 174.700 0.051 0.000 0.949 87 T CA -1.076 61.112 62.100 0.147 0.000 1.101 87 T CB 1.506 70.607 68.868 0.387 0.000 0.905 87 T HN -0.038 nan 8.240 nan 0.000 0.516 88 P HA -0.039 nan 4.420 nan 0.000 0.262 88 P C 1.417 178.716 177.300 -0.001 0.000 1.182 88 P CA -0.138 62.963 63.100 0.003 0.000 0.761 88 P CB 0.348 32.057 31.700 0.015 0.000 0.795 89 V N 3.171 123.057 119.914 -0.047 0.000 2.313 89 V HA -0.321 3.801 4.120 0.002 0.000 0.253 89 V C 1.714 177.796 176.094 -0.021 0.000 1.070 89 V CA 2.328 64.588 62.300 -0.065 0.000 1.057 89 V CB -1.256 30.514 31.823 -0.088 0.000 0.653 89 V HN 0.580 nan 8.190 nan 0.000 0.450 90 E N 1.253 121.449 120.200 -0.006 0.000 2.208 90 E HA -0.196 4.155 4.350 0.002 0.000 0.193 90 E C 1.862 178.483 176.600 0.036 0.000 0.988 90 E CA 1.248 57.654 56.400 0.009 0.000 0.828 90 E CB -0.506 29.196 29.700 0.003 0.000 0.763 90 E HN 0.708 nan 8.360 nan 0.000 0.478 91 K N 0.306 120.737 120.400 0.052 0.000 2.505 91 K HA 0.123 4.444 4.320 0.002 0.000 0.192 91 K C 0.825 177.510 176.600 0.143 0.000 1.025 91 K CA 0.458 56.796 56.287 0.084 0.000 1.086 91 K CB 0.221 32.772 32.500 0.086 0.000 0.840 91 K HN 0.376 nan 8.250 nan 0.000 0.514 92 G N 0.677 109.559 108.800 0.136 0.000 2.213 92 G HA2 -0.239 3.722 3.960 0.002 0.000 0.226 92 G HA3 -0.239 3.722 3.960 0.002 0.000 0.226 92 G C 0.581 175.629 174.900 0.247 0.000 0.992 92 G CA -0.287 44.942 45.100 0.215 0.000 0.632 92 G HN 0.515 nan 8.290 nan 0.000 0.511 93 G N -0.429 108.473 108.800 0.170 0.000 2.680 93 G HA2 0.397 4.358 3.960 0.002 0.000 0.274 93 G HA3 0.397 4.358 3.960 0.002 0.000 0.274 93 G C 0.901 175.605 174.900 -0.326 0.000 1.292 93 G CA 0.551 45.682 45.100 0.052 0.000 1.007 93 G HN 0.709 nan 8.290 nan 0.000 0.578 94 I N -0.478 119.720 120.570 -0.621 0.000 4.187 94 I HA 0.379 4.550 4.170 0.002 0.000 0.326 94 I C 1.276 177.108 176.117 -0.474 0.000 1.302 94 I CA 1.311 62.114 61.300 -0.828 0.000 1.196 94 I CB -0.213 36.959 38.000 -1.380 0.000 1.095 94 I HN 1.170 nan 8.210 nan 0.000 0.411 95 G N 1.291 109.893 108.800 -0.331 0.000 2.716 95 G HA2 -0.223 3.739 3.960 0.002 0.000 0.686 95 G HA3 -0.223 3.739 3.960 0.002 0.000 0.686 95 G C -0.167 174.578 174.900 -0.258 0.000 1.337 95 G CA -0.600 44.358 45.100 -0.237 0.000 0.829 95 G HN 0.174 nan 8.290 nan 0.000 0.599 96 Q N 0.639 120.318 119.800 -0.202 0.000 2.736 96 Q HA 0.247 4.589 4.340 0.002 0.000 0.234 96 Q C 1.522 177.402 176.000 -0.199 0.000 1.354 96 Q CA 0.480 56.162 55.803 -0.201 0.000 0.891 96 Q CB -0.181 28.469 28.738 -0.147 0.000 1.665 96 Q HN 1.214 nan 8.270 nan 0.000 0.563 97 V N 0.337 120.080 119.914 -0.285 0.000 3.332 97 V HA 0.019 4.140 4.120 0.002 0.000 0.305 97 V C 1.080 177.028 176.094 -0.244 0.000 1.114 97 V CA 0.605 62.725 62.300 -0.300 0.000 1.194 97 V CB 1.034 32.504 31.823 -0.588 0.000 1.027 97 V HN 0.614 nan 8.190 nan 0.000 0.492 98 S N 0.997 116.641 115.700 -0.092 0.000 2.577 98 S HA 0.350 4.821 4.470 0.002 0.000 0.219 98 S C 0.012 174.694 174.600 0.137 0.000 0.962 98 S CA -0.248 57.968 58.200 0.027 0.000 0.921 98 S CB -0.831 62.419 63.200 0.085 0.000 0.789 98 S HN 1.004 nan 8.310 nan 0.000 0.497 99 F N -0.643 119.335 119.950 0.047 0.000 2.579 99 F HA 0.887 5.416 4.527 0.002 0.000 0.324 99 F C -3.464 172.346 175.800 0.016 0.000 1.058 99 F CA -3.478 54.567 58.000 0.075 0.000 0.944 99 F CB -0.077 38.996 39.000 0.121 0.000 1.245 99 F HN -0.295 nan 8.300 nan 0.000 0.477 100 P HA 0.290 nan 4.420 nan 0.000 0.271 100 P C -1.001 176.284 177.300 -0.025 0.000 1.216 100 P CA 0.026 63.075 63.100 -0.085 0.000 0.776 100 P CB 0.742 32.262 31.700 -0.301 0.000 0.881 101 M N 2.223 121.761 119.600 -0.103 0.000 2.181 101 M HA 0.339 4.820 4.480 0.002 0.000 0.323 101 M C -0.815 175.506 176.300 0.035 0.000 1.004 101 M CA -0.888 54.425 55.300 0.021 0.000 0.941 101 M CB 1.808 34.410 32.600 0.004 0.000 1.579 101 M HN -0.035 nan 8.290 nan 0.000 0.427 102 V N 2.339 122.194 119.914 -0.098 0.000 2.539 102 V HA 0.597 4.718 4.120 0.002 0.000 0.292 102 V C 0.302 176.274 176.094 -0.203 0.000 1.045 102 V CA -0.751 61.426 62.300 -0.205 0.000 0.945 102 V CB 1.576 33.178 31.823 -0.368 0.000 0.993 102 V HN 0.917 nan 8.190 nan 0.000 0.464 103 A N 2.362 125.003 122.820 -0.297 0.000 2.621 103 A HA 0.387 4.708 4.320 0.002 0.000 0.329 103 A C 0.303 177.710 177.584 -0.294 0.000 1.458 103 A CA -0.304 51.499 52.037 -0.391 0.000 1.052 103 A CB -0.289 18.477 19.000 -0.392 0.000 1.142 103 A HN 0.849 nan 8.150 nan 0.000 0.523 104 D N 2.869 123.094 120.400 -0.292 0.000 3.032 104 D HA 0.032 4.674 4.640 0.002 0.000 0.241 104 D C 1.028 177.237 176.300 -0.150 0.000 1.196 104 D CA -0.299 53.568 54.000 -0.223 0.000 0.927 104 D CB -0.417 40.260 40.800 -0.205 0.000 1.129 104 D HN 0.443 nan 8.370 nan 0.000 0.458 105 I N 0.726 121.205 120.570 -0.151 0.000 2.290 105 I HA -0.288 3.884 4.170 0.002 0.000 0.253 105 I C 1.990 178.063 176.117 -0.073 0.000 1.112 105 I CA 2.066 63.298 61.300 -0.112 0.000 1.377 105 I CB -0.305 37.632 38.000 -0.106 0.000 1.060 105 I HN 0.362 nan 8.210 nan 0.000 0.428 106 T N -3.433 111.083 114.554 -0.062 0.000 3.107 106 T HA 0.125 4.476 4.350 0.002 0.000 0.249 106 T C 1.048 175.731 174.700 -0.029 0.000 1.096 106 T CA 0.195 62.272 62.100 -0.038 0.000 1.012 106 T CB -0.244 68.609 68.868 -0.026 0.000 0.977 106 T HN 0.499 nan 8.240 nan 0.000 0.527 107 K N 0.514 120.892 120.400 -0.036 0.000 3.426 107 K HA -0.255 4.066 4.320 0.002 0.000 0.315 107 K C 1.598 178.202 176.600 0.007 0.000 1.293 107 K CA 0.958 57.236 56.287 -0.015 0.000 0.955 107 K CB -2.488 30.005 32.500 -0.012 0.000 1.238 107 K HN 0.684 nan 8.250 nan 0.000 0.441 108 S N 0.995 116.698 115.700 0.005 0.000 2.348 108 S HA -0.131 4.340 4.470 0.002 0.000 0.221 108 S C 1.874 176.519 174.600 0.074 0.000 1.033 108 S CA 1.333 59.550 58.200 0.029 0.000 1.010 108 S CB -0.349 62.868 63.200 0.028 0.000 0.891 108 S HN 0.368 nan 8.310 nan 0.000 0.442 109 I N 2.148 122.769 120.570 0.086 0.000 2.118 109 I HA -0.217 3.954 4.170 0.002 0.000 0.241 109 I C 2.860 179.170 176.117 0.322 0.000 1.070 109 I CA 1.666 63.094 61.300 0.213 0.000 1.327 109 I CB -1.033 36.988 38.000 0.034 0.000 1.034 109 I HN 0.346 nan 8.210 nan 0.000 0.405 110 S N 0.209 116.053 115.700 0.239 0.000 2.374 110 S HA -0.220 4.251 4.470 0.002 0.000 0.227 110 S C 2.087 176.713 174.600 0.042 0.000 1.037 110 S CA 1.374 59.651 58.200 0.128 0.000 1.024 110 S CB -0.394 62.860 63.200 0.091 0.000 0.861 110 S HN 0.362 nan 8.310 nan 0.000 0.456 111 R N 0.795 121.327 120.500 0.054 0.000 2.073 111 R HA -0.103 4.238 4.340 0.002 0.000 0.234 111 R C 1.812 178.119 176.300 0.011 0.000 1.134 111 R CA 1.600 57.711 56.100 0.019 0.000 0.952 111 R CB -0.316 29.991 30.300 0.012 0.000 0.850 111 R HN 0.280 nan 8.270 nan 0.000 0.433 112 D N -0.647 119.778 120.400 0.041 0.000 2.123 112 D HA -0.182 4.459 4.640 0.002 0.000 0.196 112 D C 1.107 177.294 176.300 -0.188 0.000 0.992 112 D CA 1.396 55.364 54.000 -0.052 0.000 0.833 112 D CB -0.111 40.679 40.800 -0.017 0.000 0.954 112 D HN 0.299 nan 8.370 nan 0.000 0.455 113 Y N 0.017 120.236 120.300 -0.135 0.000 2.466 113 Y HA 0.082 4.633 4.550 0.002 0.000 0.272 113 Y C 0.304 176.099 175.900 -0.176 0.000 1.169 113 Y CA -0.039 57.899 58.100 -0.271 0.000 1.285 113 Y CB 0.201 38.366 38.460 -0.493 0.000 1.078 113 Y HN -0.167 nan 8.280 nan 0.000 0.523 114 D N -0.213 120.183 120.400 -0.006 0.000 2.699 114 D HA -0.158 4.483 4.640 0.002 0.000 0.239 114 D C 0.456 176.763 176.300 0.010 0.000 1.136 114 D CA 1.080 55.082 54.000 0.003 0.000 0.668 114 D CB -0.944 39.865 40.800 0.015 0.000 1.060 114 D HN 0.287 nan 8.370 nan 0.000 0.429 115 V N -2.695 117.180 119.914 -0.064 0.000 3.432 115 V HA 0.321 4.443 4.120 0.002 0.000 0.298 115 V C 0.929 177.014 176.094 -0.015 0.000 1.464 115 V CA -0.547 61.702 62.300 -0.084 0.000 1.046 115 V CB 0.575 32.193 31.823 -0.341 0.000 0.887 115 V HN 0.316 nan 8.190 nan 0.000 0.441 116 L N 2.581 123.800 121.223 -0.006 0.000 2.530 116 L HA 0.371 4.712 4.340 0.002 0.000 0.273 116 L C -0.516 176.400 176.870 0.077 0.000 1.141 116 L CA 0.285 55.147 54.840 0.036 0.000 0.905 116 L CB 0.547 42.611 42.059 0.009 0.000 1.202 116 L HN 0.476 nan 8.230 nan 0.000 0.473 117 F N 5.296 125.241 119.950 -0.009 0.000 2.411 117 F HA 0.219 4.748 4.527 0.002 0.000 0.350 117 F C 1.120 176.921 175.800 0.001 0.000 1.114 117 F CA -0.359 57.641 58.000 -0.000 0.000 1.135 117 F CB 0.318 39.324 39.000 0.010 0.000 1.120 117 F HN 0.741 nan 8.300 nan 0.000 0.495 118 E N 4.650 124.302 120.200 -0.914 0.000 2.238 118 E HA -0.312 4.040 4.350 0.002 0.000 0.219 118 E C 0.031 176.474 176.600 -0.262 0.000 1.275 118 E CA 0.853 56.866 56.400 -0.645 0.000 0.714 118 E CB -0.840 28.352 29.700 -0.847 0.000 1.154 118 E HN 0.706 nan 8.360 nan 0.000 0.363 119 E N -4.217 115.884 120.200 -0.164 0.000 3.146 119 E HA -0.377 3.974 4.350 0.002 0.000 0.277 119 E C 0.555 177.130 176.600 -0.043 0.000 1.003 119 E CA 1.379 57.730 56.400 -0.082 0.000 0.861 119 E CB -1.574 28.080 29.700 -0.077 0.000 1.436 119 E HN 0.633 nan 8.360 nan 0.000 0.455 120 A N -0.193 122.616 122.820 -0.019 0.000 2.008 120 A HA 0.496 4.818 4.320 0.002 0.000 0.201 120 A C 1.052 178.667 177.584 0.052 0.000 1.794 120 A CA 0.586 52.636 52.037 0.021 0.000 0.952 120 A CB 0.477 19.501 19.000 0.040 0.000 1.147 120 A HN 0.236 nan 8.150 nan 0.000 0.589 121 I N -3.298 117.343 120.570 0.118 0.000 3.002 121 I HA 0.843 5.014 4.170 0.002 0.000 0.310 121 I C -0.074 176.131 176.117 0.148 0.000 1.087 121 I CA -1.327 60.040 61.300 0.112 0.000 1.017 121 I CB 2.136 40.201 38.000 0.109 0.000 1.226 121 I HN 0.213 nan 8.210 nan 0.000 0.443 122 A N 3.756 126.639 122.820 0.105 0.000 2.388 122 A HA 0.572 4.893 4.320 0.002 0.000 0.257 122 A C -0.182 177.478 177.584 0.127 0.000 1.095 122 A CA -0.288 51.818 52.037 0.115 0.000 0.791 122 A CB 0.318 19.426 19.000 0.180 0.000 1.029 122 A HN 0.598 nan 8.150 nan 0.000 0.489 123 L N 1.006 122.285 121.223 0.093 0.000 2.475 123 L HA 0.278 4.620 4.340 0.002 0.000 0.250 123 L C 1.091 178.045 176.870 0.140 0.000 1.224 123 L CA 0.469 55.352 54.840 0.073 0.000 0.821 123 L CB 0.117 42.201 42.059 0.041 0.000 1.141 123 L HN 0.711 nan 8.230 nan 0.000 0.494 124 R N 0.324 120.902 120.500 0.131 0.000 2.408 124 R HA 0.515 4.857 4.340 0.002 0.000 0.308 124 R C -0.164 176.227 176.300 0.151 0.000 1.210 124 R CA -0.106 56.120 56.100 0.210 0.000 1.115 124 R CB 0.114 30.518 30.300 0.173 0.000 1.127 124 R HN 0.748 nan 8.270 nan 0.000 0.523 125 G N 0.399 109.315 108.800 0.194 0.000 2.574 125 G HA2 0.757 4.718 3.960 0.002 0.000 0.299 125 G HA3 0.757 4.718 3.960 0.002 0.000 0.299 125 G C -1.525 173.414 174.900 0.064 0.000 1.298 125 G CA -0.592 44.513 45.100 0.008 0.000 0.952 125 G HN 0.533 nan 8.290 nan 0.000 0.477 126 A N 0.036 122.695 122.820 -0.268 0.000 2.449 126 A HA 0.868 5.190 4.320 0.002 0.000 0.302 126 A C -1.743 175.506 177.584 -0.558 0.000 1.048 126 A CA -0.627 51.324 52.037 -0.142 0.000 0.708 126 A CB 1.261 20.331 19.000 0.116 0.000 1.274 126 A HN 0.606 nan 8.150 nan 0.000 0.410 127 F N 0.874 120.890 119.950 0.110 0.000 2.529 127 F HA 0.490 5.019 4.527 0.002 0.000 0.320 127 F C -0.116 175.755 175.800 0.117 0.000 1.118 127 F CA -0.499 57.559 58.000 0.097 0.000 0.915 127 F CB 2.176 41.279 39.000 0.171 0.000 1.161 127 F HN 0.496 nan 8.300 nan 0.000 0.445 128 L N 5.223 126.622 121.223 0.292 0.000 2.268 128 L HA 0.528 4.869 4.340 0.002 0.000 0.289 128 L C -0.937 176.133 176.870 0.333 0.000 1.064 128 L CA -0.196 54.829 54.840 0.307 0.000 0.824 128 L CB 0.145 42.387 42.059 0.305 0.000 1.202 128 L HN 0.570 nan 8.230 nan 0.000 0.433 129 I N 4.318 125.080 120.570 0.320 0.000 2.378 129 I HA 0.217 4.388 4.170 0.002 0.000 0.291 129 I C -0.190 176.037 176.117 0.183 0.000 0.992 129 I CA -0.867 60.572 61.300 0.231 0.000 1.154 129 I CB 1.692 39.799 38.000 0.178 0.000 1.315 129 I HN 0.580 nan 8.210 nan 0.000 0.448 130 D N 5.611 126.093 120.400 0.136 0.000 2.447 130 D HA 0.044 4.685 4.640 0.002 0.000 0.265 130 D C 0.807 177.095 176.300 -0.021 0.000 1.250 130 D CA -0.503 53.535 54.000 0.063 0.000 1.046 130 D CB 0.704 41.560 40.800 0.093 0.000 1.095 130 D HN 0.191 nan 8.370 nan 0.000 0.555 131 K N -1.057 119.309 120.400 -0.056 0.000 2.442 131 K HA 0.015 4.336 4.320 0.002 0.000 0.198 131 K C 0.227 176.804 176.600 -0.038 0.000 1.042 131 K CA 0.687 56.933 56.287 -0.069 0.000 0.958 131 K CB -0.227 32.231 32.500 -0.071 0.000 0.766 131 K HN 0.304 nan 8.250 nan 0.000 0.474 132 N N 0.482 119.174 118.700 -0.013 0.000 2.321 132 N HA 0.054 4.795 4.740 0.002 0.000 0.242 132 N C -0.453 175.053 175.510 -0.008 0.000 1.141 132 N CA 0.020 53.064 53.050 -0.010 0.000 0.864 132 N CB 0.627 39.117 38.487 0.004 0.000 1.100 132 N HN 0.036 nan 8.380 nan 0.000 0.510 133 M N -0.706 118.887 119.600 -0.011 0.000 2.503 133 M HA -0.244 4.238 4.480 0.002 0.000 0.199 133 M C -0.468 175.841 176.300 0.015 0.000 0.466 133 M CA 0.974 56.270 55.300 -0.008 0.000 0.510 133 M CB -1.862 30.716 32.600 -0.036 0.000 1.858 133 M HN 0.033 nan 8.290 nan 0.000 0.799 134 K N 0.547 120.972 120.400 0.041 0.000 2.206 134 K HA 0.592 4.914 4.320 0.002 0.000 0.264 134 K C -0.061 176.602 176.600 0.104 0.000 0.967 134 K CA -0.480 55.841 56.287 0.057 0.000 0.844 134 K CB 1.630 34.164 32.500 0.057 0.000 1.099 134 K HN 0.155 nan 8.250 nan 0.000 0.441 135 V N 3.449 123.432 119.914 0.115 0.000 2.389 135 V HA 0.315 4.437 4.120 0.002 0.000 0.264 135 V C 0.693 176.900 176.094 0.188 0.000 1.049 135 V CA -0.254 62.158 62.300 0.187 0.000 0.932 135 V CB 1.106 33.056 31.823 0.211 0.000 1.011 135 V HN 0.668 nan 8.190 nan 0.000 0.475 136 R N 2.951 123.580 120.500 0.216 0.000 2.090 136 R HA 0.204 4.546 4.340 0.002 0.000 0.219 136 R C 0.802 177.255 176.300 0.255 0.000 1.100 136 R CA 0.919 57.142 56.100 0.205 0.000 0.991 136 R CB -0.170 30.255 30.300 0.208 0.000 0.893 136 R HN 0.950 nan 8.270 nan 0.000 0.443 137 H N -0.776 118.389 119.070 0.159 0.000 2.768 137 H HA 0.615 5.173 4.556 0.002 0.000 0.371 137 H C -1.693 173.730 175.328 0.158 0.000 1.151 137 H CA -0.711 55.411 56.048 0.123 0.000 1.165 137 H CB 2.421 32.229 29.762 0.077 0.000 1.722 137 H HN 0.149 nan 8.280 nan 0.000 0.543 138 A N 4.159 126.755 122.820 -0.373 0.000 2.459 138 A HA 0.457 4.779 4.320 0.002 0.000 0.296 138 A C -1.692 175.563 177.584 -0.548 0.000 1.039 138 A CA -0.528 51.245 52.037 -0.440 0.000 0.698 138 A CB 1.639 20.663 19.000 0.040 0.000 1.261 138 A HN 0.402 nan 8.150 nan 0.000 0.405 139 V N 4.488 124.052 119.914 -0.582 0.000 2.525 139 V HA 0.768 4.890 4.120 0.002 0.000 0.299 139 V C -1.253 174.682 176.094 -0.265 0.000 1.034 139 V CA -0.517 61.602 62.300 -0.301 0.000 0.863 139 V CB 1.189 32.903 31.823 -0.181 0.000 0.999 139 V HN 1.352 nan 8.190 nan 0.000 0.423 140 I N 5.154 125.628 120.570 -0.159 0.000 2.569 140 I HA 0.674 4.845 4.170 0.002 0.000 0.296 140 I C -0.914 175.179 176.117 -0.040 0.000 1.028 140 I CA -0.188 61.047 61.300 -0.107 0.000 1.082 140 I CB 2.031 39.983 38.000 -0.079 0.000 1.264 140 I HN 0.738 nan 8.210 nan 0.000 0.429 141 N N 3.772 122.464 118.700 -0.013 0.000 2.284 141 N HA 0.341 5.083 4.740 0.002 0.000 0.289 141 N C -1.349 174.159 175.510 -0.002 0.000 1.179 141 N CA -0.412 52.636 53.050 -0.004 0.000 0.774 141 N CB 2.220 40.708 38.487 0.002 0.000 1.548 141 N HN 0.844 nan 8.380 nan 0.000 0.473 142 D N 2.462 122.851 120.400 -0.019 0.000 2.593 142 D HA 0.252 4.893 4.640 0.002 0.000 0.241 142 D C -0.603 175.671 176.300 -0.043 0.000 1.257 142 D CA -0.119 53.851 54.000 -0.051 0.000 0.828 142 D CB 0.017 40.764 40.800 -0.088 0.000 1.049 142 D HN 0.288 nan 8.370 nan 0.000 0.490 143 L N 0.509 121.723 121.223 -0.014 0.000 2.283 143 L HA 0.449 4.790 4.340 0.002 0.000 0.259 143 L C -1.599 175.278 176.870 0.011 0.000 1.027 143 L CA -2.169 52.667 54.840 -0.007 0.000 0.828 143 L CB 2.568 44.623 42.059 -0.008 0.000 1.380 143 L HN -0.343 nan 8.230 nan 0.000 0.425 144 P HA -0.127 nan 4.420 nan 0.000 0.216 144 P C 0.340 177.649 177.300 0.014 0.000 1.150 144 P CA 0.960 64.075 63.100 0.024 0.000 0.837 144 P CB -0.233 31.481 31.700 0.023 0.000 0.786 145 L N 0.035 121.258 121.223 -0.000 0.000 2.694 145 L HA 0.320 4.662 4.340 0.002 0.000 0.287 145 L C 1.230 178.085 176.870 -0.024 0.000 1.249 145 L CA 0.099 54.929 54.840 -0.017 0.000 1.177 145 L CB -1.879 40.168 42.059 -0.020 0.000 1.435 145 L HN -0.174 nan 8.230 nan 0.000 0.440 146 G N 2.231 111.013 108.800 -0.031 0.000 2.991 146 G HA2 0.034 3.996 3.960 0.002 0.000 0.262 146 G HA3 0.034 3.996 3.960 0.002 0.000 0.262 146 G C 1.151 175.981 174.900 -0.117 0.000 0.765 146 G CA -0.485 44.586 45.100 -0.049 0.000 2.051 146 G HN 0.484 nan 8.290 nan 0.000 0.602 147 R N 1.015 121.459 120.500 -0.093 0.000 2.119 147 R HA -0.076 4.266 4.340 0.002 0.000 0.222 147 R C 2.217 178.428 176.300 -0.148 0.000 1.088 147 R CA 1.108 57.139 56.100 -0.115 0.000 0.984 147 R CB -0.754 29.502 30.300 -0.073 0.000 0.884 147 R HN 0.852 nan 8.270 nan 0.000 0.447 148 N N 0.639 119.270 118.700 -0.115 0.000 2.430 148 N HA -0.124 4.618 4.740 0.002 0.000 0.186 148 N C 1.594 176.959 175.510 -0.241 0.000 1.032 148 N CA 0.909 53.900 53.050 -0.098 0.000 0.893 148 N CB -0.098 38.380 38.487 -0.015 0.000 0.957 148 N HN 0.079 nan 8.380 nan 0.000 0.442 149 A N 1.398 123.862 122.820 -0.594 0.000 1.930 149 A HA -0.208 4.113 4.320 0.002 0.000 0.217 149 A C 1.984 179.167 177.584 -0.669 0.000 1.175 149 A CA 1.744 52.889 52.037 -1.487 0.000 0.627 149 A CB -0.497 17.379 19.000 -1.873 0.000 0.815 149 A HN 0.415 nan 8.150 nan 0.000 0.443 150 D N -0.469 119.686 120.400 -0.408 0.000 2.087 150 D HA -0.181 4.461 4.640 0.002 0.000 0.201 150 D C 1.922 178.125 176.300 -0.160 0.000 0.980 150 D CA 1.419 55.266 54.000 -0.255 0.000 0.849 150 D CB -0.424 40.253 40.800 -0.205 0.000 1.001 150 D HN 0.308 nan 8.370 nan 0.000 0.452 151 E N -0.009 120.119 120.200 -0.120 0.000 2.113 151 E HA -0.263 4.089 4.350 0.002 0.000 0.210 151 E C 2.141 178.745 176.600 0.006 0.000 1.040 151 E CA 1.329 57.699 56.400 -0.051 0.000 0.847 151 E CB -0.412 29.275 29.700 -0.022 0.000 0.755 151 E HN 0.292 nan 8.360 nan 0.000 0.459 152 M N 0.128 119.766 119.600 0.065 0.000 2.089 152 M HA -0.221 4.260 4.480 0.002 0.000 0.257 152 M C 2.570 178.979 176.300 0.183 0.000 1.071 152 M CA 1.111 56.522 55.300 0.186 0.000 1.096 152 M CB -1.158 31.608 32.600 0.276 0.000 1.330 152 M HN 0.241 nan 8.290 nan 0.000 0.403 153 L N 0.132 121.423 121.223 0.113 0.000 2.079 153 L HA -0.191 4.151 4.340 0.002 0.000 0.210 153 L C 2.510 179.256 176.870 -0.206 0.000 1.081 153 L CA 1.884 56.563 54.840 -0.268 0.000 0.752 153 L CB -0.721 40.966 42.059 -0.621 0.000 0.896 153 L HN 0.240 nan 8.230 nan 0.000 0.433 154 R N -1.492 118.927 120.500 -0.134 0.000 2.075 154 R HA -0.121 4.220 4.340 0.002 0.000 0.232 154 R C 2.130 178.367 176.300 -0.105 0.000 1.126 154 R CA 1.516 57.543 56.100 -0.121 0.000 0.963 154 R CB -0.094 30.149 30.300 -0.094 0.000 0.858 154 R HN 0.314 nan 8.270 nan 0.000 0.435 155 M N 0.041 119.599 119.600 -0.071 0.000 2.117 155 M HA -0.119 4.362 4.480 0.002 0.000 0.262 155 M C 2.237 178.484 176.300 -0.088 0.000 1.065 155 M CA 1.162 56.412 55.300 -0.083 0.000 1.114 155 M CB -0.515 32.062 32.600 -0.039 0.000 1.361 155 M HN 0.057 nan 8.290 nan 0.000 0.408 156 V N 0.895 120.741 119.914 -0.114 0.000 2.568 156 V HA -0.256 3.865 4.120 0.002 0.000 0.253 156 V C 1.906 177.900 176.094 -0.166 0.000 1.072 156 V CA 1.597 63.759 62.300 -0.231 0.000 1.084 156 V CB -0.803 30.789 31.823 -0.385 0.000 0.676 156 V HN 0.388 nan 8.190 nan 0.000 0.469 157 D N 0.593 120.885 120.400 -0.179 0.000 2.110 157 D HA -0.032 4.610 4.640 0.002 0.000 0.202 157 D C 2.322 178.480 176.300 -0.237 0.000 0.975 157 D CA 1.452 55.299 54.000 -0.255 0.000 0.839 157 D CB -0.304 40.325 40.800 -0.284 0.000 0.996 157 D HN 0.418 nan 8.370 nan 0.000 0.464 158 A N 1.481 124.229 122.820 -0.119 0.000 1.948 158 A HA -0.183 4.138 4.320 0.002 0.000 0.220 158 A C 2.291 179.914 177.584 0.065 0.000 1.177 158 A CA 1.135 53.167 52.037 -0.008 0.000 0.636 158 A CB -0.923 18.045 19.000 -0.053 0.000 0.815 158 A HN 0.247 nan 8.150 nan 0.000 0.449 159 L N -1.337 119.908 121.223 0.036 0.000 2.056 159 L HA -0.107 4.234 4.340 0.002 0.000 0.207 159 L C 2.129 179.121 176.870 0.204 0.000 1.078 159 L CA 1.015 55.937 54.840 0.137 0.000 0.749 159 L CB -0.161 41.969 42.059 0.119 0.000 0.901 159 L HN 0.304 nan 8.230 nan 0.000 0.433 160 L N -0.903 120.398 121.223 0.130 0.000 2.291 160 L HA -0.164 4.178 4.340 0.002 0.000 0.214 160 L C 2.198 179.200 176.870 0.220 0.000 1.120 160 L CA 1.544 56.477 54.840 0.155 0.000 0.799 160 L CB -1.072 41.053 42.059 0.111 0.000 0.925 160 L HN 0.319 nan 8.230 nan 0.000 0.446 161 H N -2.407 116.763 119.070 0.166 0.000 2.276 161 H HA -0.171 4.386 4.556 0.002 0.000 0.307 161 H C 2.045 177.370 175.328 -0.005 0.000 1.061 161 H CA 1.188 57.369 56.048 0.222 0.000 1.336 161 H CB -0.084 29.867 29.762 0.314 0.000 1.396 161 H HN 0.193 nan 8.280 nan 0.000 0.503 162 F N 2.147 122.097 119.950 -0.000 0.000 2.115 162 F HA -0.288 4.241 4.527 0.003 0.000 0.300 162 F C 2.367 178.118 175.800 -0.081 0.000 1.092 162 F CA 1.968 59.892 58.000 -0.126 0.000 1.245 162 F CB -0.242 38.729 39.000 -0.049 0.000 0.995 162 F HN 0.168 nan 8.300 nan 0.000 0.481 163 E N -0.512 119.701 120.200 0.021 0.000 2.153 163 E HA -0.176 4.175 4.350 0.002 0.000 0.194 163 E C 1.861 178.408 176.600 -0.090 0.000 0.988 163 E CA 1.073 57.438 56.400 -0.059 0.000 0.811 163 E CB 0.042 29.805 29.700 0.105 0.000 0.746 163 E HN 0.445 nan 8.360 nan 0.000 0.466 164 E N 0.183 120.375 120.200 -0.014 0.000 2.551 164 E HA -0.063 4.288 4.350 0.002 0.000 0.286 164 E C 1.480 178.069 176.600 -0.019 0.000 0.719 164 E CA 0.558 56.983 56.400 0.042 0.000 1.509 164 E CB -0.873 28.942 29.700 0.192 0.000 1.531 164 E HN 0.452 nan 8.360 nan 0.000 0.526 165 H N 1.207 120.264 119.070 -0.021 0.000 2.711 165 H HA 0.137 4.694 4.556 0.002 0.000 0.288 165 H C 0.838 176.129 175.328 -0.061 0.000 1.102 165 H CA 0.844 56.868 56.048 -0.039 0.000 1.212 165 H CB -1.330 28.408 29.762 -0.040 0.000 1.282 165 H HN 0.349 nan 8.280 nan 0.000 0.642 166 G N 0.898 109.466 108.800 -0.386 0.000 2.649 166 G HA2 -0.345 3.616 3.960 0.002 0.000 0.281 166 G HA3 -0.345 3.616 3.960 0.002 0.000 0.281 166 G C -0.379 174.309 174.900 -0.354 0.000 1.325 166 G CA 0.238 45.057 45.100 -0.469 0.000 0.916 166 G HN 0.736 nan 8.290 nan 0.000 0.562 167 E N -0.904 119.235 120.200 -0.102 0.000 2.197 167 E HA 0.564 4.916 4.350 0.002 0.000 0.281 167 E C -0.517 176.123 176.600 0.067 0.000 0.995 167 E CA -0.538 55.944 56.400 0.136 0.000 0.808 167 E CB 1.597 31.522 29.700 0.375 0.000 1.093 167 E HN 0.896 nan 8.360 nan 0.000 0.394 168 V N 4.166 124.122 119.914 0.069 0.000 3.126 168 V HA 0.758 4.880 4.120 0.002 0.000 0.314 168 V C -0.733 175.387 176.094 0.043 0.000 1.138 168 V CA -0.032 62.312 62.300 0.074 0.000 1.034 168 V CB 1.659 33.542 31.823 0.100 0.000 1.075 168 V HN 1.124 nan 8.190 nan 0.000 0.442 169 C N 0.736 120.062 119.300 0.044 0.000 3.056 169 C HA 0.495 4.957 4.460 0.002 0.000 0.336 169 C C -2.959 172.057 174.990 0.043 0.000 1.356 169 C CA -1.050 57.971 59.018 0.006 0.000 1.216 169 C CB -0.029 27.662 27.740 -0.082 0.000 1.391 169 C HN 0.839 nan 8.230 nan 0.000 0.445 170 P HA 0.076 nan 4.420 nan 0.000 0.220 170 P C 1.136 178.511 177.300 0.126 0.000 1.000 170 P CA 1.728 64.870 63.100 0.069 0.000 0.905 170 P CB -0.473 31.265 31.700 0.062 0.000 0.858 171 A N 3.722 126.597 122.820 0.092 0.000 2.117 171 A HA -0.163 4.158 4.320 0.002 0.000 0.224 171 A C 1.882 179.528 177.584 0.103 0.000 1.167 171 A CA 1.958 54.050 52.037 0.091 0.000 0.664 171 A CB -0.668 18.368 19.000 0.059 0.000 0.811 171 A HN 0.581 nan 8.150 nan 0.000 0.470 172 G N -3.594 105.276 108.800 0.116 0.000 3.820 172 G HA2 0.248 4.209 3.960 0.002 0.000 0.293 172 G HA3 0.248 4.209 3.960 0.002 0.000 0.293 172 G C 0.502 175.498 174.900 0.159 0.000 1.152 172 G CA 0.252 45.414 45.100 0.104 0.000 0.921 172 G HN 0.556 nan 8.290 nan 0.000 0.544 173 W N 0.405 121.711 121.300 0.011 0.000 2.576 173 W HA 0.301 4.962 4.660 0.003 0.000 0.275 173 W C 1.831 178.357 176.519 0.011 0.000 1.241 173 W CA 0.558 57.910 57.345 0.012 0.000 1.328 173 W CB 0.527 29.995 29.460 0.015 0.000 1.092 173 W HN 0.114 nan 8.180 nan 0.000 0.586 174 R N -0.392 120.026 120.500 -0.137 0.000 2.650 174 R HA 0.129 4.471 4.340 0.002 0.000 0.212 174 R C 0.267 176.483 176.300 -0.141 0.000 0.904 174 R CA 0.539 56.453 56.100 -0.309 0.000 1.021 174 R CB -0.184 29.887 30.300 -0.381 0.000 1.519 174 R HN -0.039 nan 8.270 nan 0.000 0.639 175 K N 0.000 120.370 120.400 -0.049 0.000 2.780 175 K HA 0.000 4.321 4.320 0.002 0.000 0.191 175 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 175 K CB 0.000 32.482 32.500 -0.029 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543