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 2fko_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAIYEINGKK PRIHPSAFVD ENAVVIGDVV LEEKTSVWPS AVLRGDIEQI DATA SEQUENCE YVGKYSNVQD NVSIHTSHGY PTEIGEYVTI GHNAMVHGAK VGNYVIIGIS DATA SEQUENCE SVILDGAKIG DHVIIGAGAV VPPNKEIPDY SLVLGVPGKV VRQLTEEEIE DATA SEQUENCE WTKKNAEIYV ELAEKHIKGR KRI 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 0.000 176.194 176.300 -0.177 0.000 1.140 1 M CA 0.000 55.178 55.300 -0.203 0.000 0.988 1 M CB 0.000 32.502 32.600 -0.163 0.000 1.302 2 A N 0.832 123.535 122.820 -0.195 0.000 2.632 2 A HA 0.096 4.418 4.320 0.003 0.000 0.294 2 A C -0.635 176.802 177.584 -0.245 0.000 1.447 2 A CA 0.761 52.672 52.037 -0.210 0.000 0.728 2 A CB -2.607 16.384 19.000 -0.014 0.000 1.102 2 A HN 0.807 nan 8.150 nan 0.000 0.422 3 I N 0.292 120.613 120.570 -0.415 0.000 2.412 3 I HA 0.737 4.908 4.170 0.003 0.000 0.296 3 I C 0.072 175.916 176.117 -0.456 0.000 0.987 3 I CA -0.724 60.409 61.300 -0.278 0.000 1.180 3 I CB 1.370 39.258 38.000 -0.187 0.000 1.340 3 I HN 0.389 nan 8.210 nan 0.000 0.455 4 Y N 2.832 123.101 120.300 -0.053 0.000 2.581 4 Y HA 0.500 5.052 4.550 0.003 0.000 0.345 4 Y C -0.319 175.557 175.900 -0.039 0.000 1.036 4 Y CA -1.100 56.975 58.100 -0.042 0.000 1.042 4 Y CB 1.691 40.129 38.460 -0.037 0.000 1.289 4 Y HN 0.535 nan 8.280 nan 0.000 0.471 5 E N 1.666 121.946 120.200 0.133 0.000 2.249 5 E HA 0.768 5.120 4.350 0.003 0.000 0.263 5 E C -1.603 175.035 176.600 0.062 0.000 0.950 5 E CA -1.056 55.382 56.400 0.064 0.000 0.827 5 E CB 3.235 32.952 29.700 0.027 0.000 1.220 5 E HN 0.622 nan 8.360 nan 0.000 0.411 6 I N 1.183 121.772 120.570 0.032 0.000 2.548 6 I HA 0.249 4.420 4.170 0.003 0.000 0.287 6 I C -1.015 175.109 176.117 0.011 0.000 1.103 6 I CA -0.510 60.801 61.300 0.019 0.000 1.049 6 I CB 0.829 38.834 38.000 0.007 0.000 1.232 6 I HN 0.857 nan 8.210 nan 0.000 0.429 7 N N 5.497 124.203 118.700 0.010 0.000 2.725 7 N HA -0.225 4.517 4.740 0.003 0.000 0.251 7 N C 0.870 176.383 175.510 0.005 0.000 1.031 7 N CA 0.686 53.741 53.050 0.007 0.000 0.720 7 N CB -0.727 37.764 38.487 0.007 0.000 0.930 7 N HN 1.191 nan 8.380 nan 0.000 0.543 8 G N 0.064 108.868 108.800 0.006 0.000 2.383 8 G HA2 -0.388 3.574 3.960 0.003 0.000 0.229 8 G HA3 -0.388 3.574 3.960 0.003 0.000 0.229 8 G C 0.011 174.911 174.900 0.000 0.000 1.089 8 G CA 0.604 45.705 45.100 0.002 0.000 0.640 8 G HN 0.571 nan 8.290 nan 0.000 0.510 9 K N 1.457 121.857 120.400 0.001 0.000 2.383 9 K HA 0.544 4.865 4.320 0.003 0.000 0.286 9 K C -0.321 176.278 176.600 -0.002 0.000 1.051 9 K CA 0.005 56.290 56.287 -0.002 0.000 0.974 9 K CB 1.098 33.596 32.500 -0.003 0.000 0.968 9 K HN 0.301 nan 8.250 nan 0.000 0.475 10 K N 3.776 124.170 120.400 -0.010 0.000 2.207 10 K HA 0.348 4.670 4.320 0.003 0.000 0.255 10 K C -2.557 174.027 176.600 -0.028 0.000 0.941 10 K CA -2.242 54.035 56.287 -0.016 0.000 0.825 10 K CB 1.704 34.190 32.500 -0.024 0.000 1.119 10 K HN 0.396 nan 8.250 nan 0.000 0.430 11 P HA 0.095 nan 4.420 nan 0.000 0.269 11 P C -0.994 176.265 177.300 -0.068 0.000 1.209 11 P CA -0.091 62.975 63.100 -0.056 0.000 0.776 11 P CB 0.561 32.224 31.700 -0.061 0.000 0.876 12 R N 2.836 123.285 120.500 -0.085 0.000 2.272 12 R HA 0.461 4.802 4.340 0.003 0.000 0.323 12 R C -0.551 175.684 176.300 -0.109 0.000 1.002 12 R CA -0.429 55.619 56.100 -0.087 0.000 0.900 12 R CB 0.435 30.689 30.300 -0.077 0.000 1.151 12 R HN 0.488 nan 8.270 nan 0.000 0.507 13 I N 2.781 123.293 120.570 -0.096 0.000 2.355 13 I HA 0.169 4.340 4.170 0.003 0.000 0.288 13 I C 0.521 176.604 176.117 -0.056 0.000 0.999 13 I CA -0.841 60.406 61.300 -0.089 0.000 1.163 13 I CB 1.136 39.076 38.000 -0.100 0.000 1.316 13 I HN 0.430 nan 8.210 nan 0.000 0.454 14 H N 8.463 127.458 119.070 -0.124 0.000 2.897 14 H HA 0.063 4.621 4.556 0.003 0.000 0.347 14 H C -1.813 173.465 175.328 -0.082 0.000 1.068 14 H CA -0.884 55.103 56.048 -0.101 0.000 1.426 14 H CB 1.533 31.224 29.762 -0.118 0.000 1.410 14 H HN 0.366 nan 8.280 nan 0.000 0.597 15 P HA -0.173 nan 4.420 nan 0.000 0.217 15 P C 1.397 178.758 177.300 0.101 0.000 1.148 15 P CA 2.074 65.137 63.100 -0.063 0.000 0.828 15 P CB 0.135 31.738 31.700 -0.162 0.000 0.783 16 S N -1.744 114.151 115.700 0.325 0.000 2.522 16 S HA 0.200 4.672 4.470 0.003 0.000 0.227 16 S C 1.117 175.773 174.600 0.094 0.000 0.986 16 S CA 0.051 58.357 58.200 0.176 0.000 0.929 16 S CB -0.883 62.391 63.200 0.125 0.000 0.769 16 S HN 0.119 nan 8.310 nan 0.000 0.529 17 A N 1.599 124.466 122.820 0.079 0.000 2.406 17 A HA 0.549 4.870 4.320 0.003 0.000 0.243 17 A C -0.498 177.115 177.584 0.048 0.000 1.082 17 A CA -0.316 51.730 52.037 0.014 0.000 0.786 17 A CB -0.115 18.859 19.000 -0.044 0.000 1.029 17 A HN 0.580 nan 8.150 nan 0.000 0.495 18 F N 2.036 121.887 119.950 -0.164 0.000 2.477 18 F HA 0.563 5.092 4.527 0.002 0.000 0.335 18 F C -0.924 174.685 175.800 -0.318 0.000 1.130 18 F CA -0.956 56.904 58.000 -0.234 0.000 0.948 18 F CB 1.693 40.508 39.000 -0.308 0.000 1.154 18 F HN 0.243 nan 8.300 nan 0.000 0.439 19 V N 5.796 125.126 119.914 -0.973 0.000 2.350 19 V HA 0.164 4.286 4.120 0.003 0.000 0.285 19 V C -0.389 175.020 176.094 -1.142 0.000 1.014 19 V CA -0.906 60.856 62.300 -0.896 0.000 0.831 19 V CB 1.214 32.768 31.823 -0.448 0.000 1.000 19 V HN 0.775 nan 8.190 nan 0.000 0.433 20 D N 2.967 122.605 120.400 -1.269 0.000 2.472 20 D HA -0.018 4.624 4.640 0.003 0.000 0.237 20 D C 1.487 177.583 176.300 -0.340 0.000 1.141 20 D CA 0.356 53.917 54.000 -0.732 0.000 0.875 20 D CB 0.971 41.578 40.800 -0.321 0.000 1.192 20 D HN 0.810 nan 8.370 nan 0.000 0.450 21 E N 1.517 121.616 120.200 -0.167 0.000 2.409 21 E HA -0.216 4.135 4.350 0.003 0.000 0.198 21 E C 0.581 177.146 176.600 -0.058 0.000 1.024 21 E CA 0.933 57.272 56.400 -0.102 0.000 0.861 21 E CB -0.227 29.447 29.700 -0.043 0.000 0.788 21 E HN 0.452 nan 8.360 nan 0.000 0.521 22 N N 0.641 119.321 118.700 -0.033 0.000 2.336 22 N HA 0.156 4.898 4.740 0.003 0.000 0.189 22 N C -0.021 175.489 175.510 -0.000 0.000 1.113 22 N CA 0.373 53.428 53.050 0.007 0.000 0.858 22 N CB 0.728 39.243 38.487 0.047 0.000 0.970 22 N HN 0.255 nan 8.380 nan 0.000 0.471 23 A N 0.232 123.021 122.820 -0.052 0.000 2.272 23 A HA 0.599 4.920 4.320 0.003 0.000 0.275 23 A C -0.321 177.250 177.584 -0.022 0.000 1.096 23 A CA -0.306 51.701 52.037 -0.050 0.000 0.822 23 A CB 0.722 19.642 19.000 -0.134 0.000 1.088 23 A HN -0.009 nan 8.150 nan 0.000 0.495 24 V N 1.024 120.938 119.914 0.000 0.000 2.482 24 V HA 0.414 4.535 4.120 0.003 0.000 0.295 24 V C -0.837 175.279 176.094 0.037 0.000 1.026 24 V CA -0.384 61.953 62.300 0.062 0.000 0.856 24 V CB 1.442 33.300 31.823 0.058 0.000 1.001 24 V HN 0.614 nan 8.190 nan 0.000 0.424 25 V N 6.827 126.779 119.914 0.063 0.000 2.378 25 V HA 0.579 4.700 4.120 0.003 0.000 0.288 25 V C -0.340 175.813 176.094 0.099 0.000 1.016 25 V CA -0.342 61.972 62.300 0.024 0.000 0.840 25 V CB 1.712 33.508 31.823 -0.045 0.000 0.994 25 V HN 0.706 nan 8.190 nan 0.000 0.431 26 I N 3.895 124.500 120.570 0.059 0.000 2.498 26 I HA 0.755 4.927 4.170 0.003 0.000 0.290 26 I C 0.985 177.118 176.117 0.027 0.000 1.032 26 I CA -0.084 61.257 61.300 0.068 0.000 1.073 26 I CB 1.796 39.797 38.000 0.003 0.000 1.251 26 I HN 0.819 nan 8.210 nan 0.000 0.426 27 G N 5.046 113.866 108.800 0.033 0.000 2.583 27 G HA2 -0.315 3.646 3.960 0.003 0.000 0.292 27 G HA3 -0.315 3.646 3.960 0.003 0.000 0.292 27 G C 0.072 174.968 174.900 -0.006 0.000 1.203 27 G CA 0.201 45.307 45.100 0.011 0.000 0.987 27 G HN 0.741 nan 8.290 nan 0.000 0.554 28 D N 1.191 121.585 120.400 -0.009 0.000 2.541 28 D HA 0.419 5.060 4.640 0.003 0.000 0.231 28 D C 0.066 176.353 176.300 -0.023 0.000 1.163 28 D CA 0.344 54.335 54.000 -0.014 0.000 1.077 28 D CB -0.346 40.448 40.800 -0.011 0.000 1.110 28 D HN 0.507 nan 8.370 nan 0.000 0.499 29 V N 2.877 122.765 119.914 -0.043 0.000 2.709 29 V HA 0.393 4.515 4.120 0.003 0.000 0.308 29 V C -0.097 175.917 176.094 -0.133 0.000 1.062 29 V CA -0.946 61.308 62.300 -0.077 0.000 0.901 29 V CB 2.363 34.143 31.823 -0.072 0.000 1.003 29 V HN 0.042 nan 8.190 nan 0.000 0.425 30 V N 5.891 125.663 119.914 -0.236 0.000 2.444 30 V HA 0.526 4.648 4.120 0.003 0.000 0.294 30 V C -0.502 175.311 176.094 -0.468 0.000 1.022 30 V CA -0.446 61.619 62.300 -0.392 0.000 0.850 30 V CB 1.777 33.201 31.823 -0.665 0.000 0.992 30 V HN 0.651 nan 8.190 nan 0.000 0.426 31 L N 4.822 125.852 121.223 -0.322 0.000 2.316 31 L HA 0.549 4.890 4.340 0.003 0.000 0.280 31 L C 0.398 177.130 176.870 -0.230 0.000 1.006 31 L CA -0.358 54.323 54.840 -0.266 0.000 0.836 31 L CB 1.729 43.678 42.059 -0.183 0.000 1.221 31 L HN 0.636 nan 8.230 nan 0.000 0.418 32 E N 1.775 121.810 120.200 -0.275 0.000 2.405 32 E HA 0.110 4.462 4.350 0.003 0.000 0.253 32 E C -0.207 176.196 176.600 -0.328 0.000 1.257 32 E CA -0.631 55.620 56.400 -0.249 0.000 0.960 32 E CB 0.708 30.254 29.700 -0.257 0.000 1.077 32 E HN 0.588 nan 8.360 nan 0.000 0.512 33 E N 0.580 120.422 120.200 -0.596 0.000 2.437 33 E HA -0.096 4.256 4.350 0.003 0.000 0.263 33 E C -0.629 175.644 176.600 -0.546 0.000 1.030 33 E CA 0.003 55.882 56.400 -0.868 0.000 0.934 33 E CB 0.226 29.218 29.700 -1.181 0.000 0.943 33 E HN 0.391 nan 8.360 nan 0.000 0.444 34 K N -0.369 119.842 120.400 -0.314 0.000 3.088 34 K HA -0.215 4.107 4.320 0.003 0.000 0.273 34 K C -0.206 176.342 176.600 -0.088 0.000 1.111 34 K CA 1.158 57.366 56.287 -0.132 0.000 0.803 34 K CB -2.274 30.199 32.500 -0.044 0.000 1.226 34 K HN 0.869 nan 8.250 nan 0.000 0.485 35 T N -1.475 113.003 114.554 -0.127 0.000 2.902 35 T HA 0.579 4.931 4.350 0.003 0.000 0.280 35 T C 0.203 174.892 174.700 -0.019 0.000 0.992 35 T CA -0.255 61.795 62.100 -0.084 0.000 1.015 35 T CB 1.945 70.726 68.868 -0.144 0.000 1.044 35 T HN 0.253 nan 8.240 nan 0.000 0.520 36 S N -0.469 115.237 115.700 0.010 0.000 2.546 36 S HA 0.614 5.085 4.470 0.003 0.000 0.272 36 S C -1.239 173.249 174.600 -0.187 0.000 1.140 36 S CA -0.903 57.256 58.200 -0.069 0.000 0.920 36 S CB 1.344 64.638 63.200 0.158 0.000 1.083 36 S HN 0.756 nan 8.310 nan 0.000 0.476 37 V N 2.650 122.280 119.914 -0.473 0.000 2.444 37 V HA 0.537 4.658 4.120 0.003 0.000 0.294 37 V C -0.977 174.779 176.094 -0.563 0.000 1.022 37 V CA -0.538 61.557 62.300 -0.342 0.000 0.850 37 V CB 0.734 32.393 31.823 -0.274 0.000 0.992 37 V HN 0.966 nan 8.190 nan 0.000 0.426 38 W N 4.400 125.678 121.300 -0.036 0.000 2.367 38 W HA 0.541 5.203 4.660 0.003 0.000 0.369 38 W C -2.184 174.340 176.519 0.008 0.000 1.276 38 W CA -2.500 54.859 57.345 0.023 0.000 1.415 38 W CB -0.149 29.373 29.460 0.102 0.000 1.306 38 W HN 0.298 nan 8.180 nan 0.000 0.669 39 P HA -0.128 nan 4.420 nan 0.000 0.259 39 P C 0.511 177.897 177.300 0.143 0.000 1.163 39 P CA 1.746 64.954 63.100 0.180 0.000 0.760 39 P CB 0.580 32.411 31.700 0.219 0.000 0.762 40 S N 1.102 116.853 115.700 0.085 0.000 3.127 40 S HA -0.255 4.216 4.470 0.003 0.000 0.281 40 S C 0.506 175.140 174.600 0.058 0.000 1.293 40 S CA 0.668 58.907 58.200 0.065 0.000 1.156 40 S CB -1.601 61.642 63.200 0.071 0.000 1.389 40 S HN 0.787 nan 8.310 nan 0.000 0.672 41 A N 0.734 123.592 122.820 0.064 0.000 2.401 41 A HA 0.596 4.917 4.320 0.003 0.000 0.259 41 A C 0.119 177.709 177.584 0.011 0.000 1.103 41 A CA 0.196 52.261 52.037 0.048 0.000 0.789 41 A CB 0.841 19.879 19.000 0.063 0.000 1.035 41 A HN 0.922 nan 8.150 nan 0.000 0.491 42 V N 3.594 123.509 119.914 0.002 0.000 2.483 42 V HA 0.373 4.495 4.120 0.003 0.000 0.297 42 V C -0.944 175.136 176.094 -0.022 0.000 1.027 42 V CA -0.280 62.010 62.300 -0.016 0.000 0.855 42 V CB 1.306 33.112 31.823 -0.028 0.000 0.995 42 V HN 0.690 nan 8.190 nan 0.000 0.424 43 L N 5.329 126.537 121.223 -0.025 0.000 2.337 43 L HA 0.536 4.878 4.340 0.003 0.000 0.269 43 L C 0.171 177.032 176.870 -0.014 0.000 1.018 43 L CA -0.075 54.751 54.840 -0.023 0.000 0.876 43 L CB 1.169 43.205 42.059 -0.038 0.000 1.236 43 L HN 0.540 nan 8.230 nan 0.000 0.436 44 R N 1.804 122.303 120.500 -0.002 0.000 2.287 44 R HA 0.486 4.827 4.340 0.003 0.000 0.327 44 R C 0.678 177.033 176.300 0.091 0.000 1.109 44 R CA -0.163 55.944 56.100 0.011 0.000 1.013 44 R CB 0.542 30.785 30.300 -0.096 0.000 1.126 44 R HN 0.711 nan 8.270 nan 0.000 0.503 45 G N 3.159 111.978 108.800 0.032 0.000 3.717 45 G HA2 -0.033 3.929 3.960 0.003 0.000 0.258 45 G HA3 -0.033 3.929 3.960 0.003 0.000 0.258 45 G C 0.029 174.935 174.900 0.009 0.000 1.088 45 G CA -0.464 44.645 45.100 0.014 0.000 1.737 45 G HN 0.793 nan 8.290 nan 0.000 0.648 46 D N -0.402 120.021 120.400 0.038 0.000 2.369 46 D HA 0.087 4.728 4.640 0.003 0.000 0.211 46 D C 1.366 177.654 176.300 -0.020 0.000 1.077 46 D CA -0.054 53.958 54.000 0.020 0.000 0.842 46 D CB 0.469 41.292 40.800 0.038 0.000 0.947 46 D HN 0.454 nan 8.370 nan 0.000 0.509 47 I N -0.642 119.879 120.570 -0.081 0.000 4.518 47 I HA 0.145 4.317 4.170 0.003 0.000 0.247 47 I C 0.549 176.557 176.117 -0.181 0.000 0.994 47 I CA -0.440 60.730 61.300 -0.216 0.000 2.009 47 I CB 0.224 37.990 38.000 -0.390 0.000 1.547 47 I HN -0.250 nan 8.210 nan 0.000 0.463 48 E N 1.912 121.999 120.200 -0.189 0.000 2.254 48 E HA 0.224 4.576 4.350 0.003 0.000 0.261 48 E C -0.706 175.849 176.600 -0.075 0.000 1.051 48 E CA -0.438 55.892 56.400 -0.117 0.000 0.902 48 E CB 0.772 30.410 29.700 -0.104 0.000 1.168 48 E HN 0.175 nan 8.360 nan 0.000 0.423 49 Q N 0.851 120.628 119.800 -0.038 0.000 2.394 49 Q HA 0.226 4.568 4.340 0.003 0.000 0.248 49 Q C -0.668 175.334 176.000 0.003 0.000 0.992 49 Q CA 0.060 55.860 55.803 -0.005 0.000 0.888 49 Q CB 0.498 29.256 28.738 0.032 0.000 1.257 49 Q HN 0.417 nan 8.270 nan 0.000 0.462 50 I N 3.920 124.494 120.570 0.007 0.000 2.382 50 I HA 0.210 4.382 4.170 0.003 0.000 0.285 50 I C -1.279 174.850 176.117 0.019 0.000 1.007 50 I CA -0.718 60.586 61.300 0.006 0.000 1.142 50 I CB 1.038 39.024 38.000 -0.024 0.000 1.289 50 I HN 0.629 nan 8.210 nan 0.000 0.453 51 Y N 6.519 126.788 120.300 -0.051 0.000 2.331 51 Y HA 0.554 5.105 4.550 0.002 0.000 0.338 51 Y C -0.629 175.232 175.900 -0.064 0.000 0.992 51 Y CA -0.559 57.508 58.100 -0.055 0.000 1.121 51 Y CB 1.476 39.905 38.460 -0.052 0.000 1.184 51 Y HN 0.206 nan 8.280 nan 0.000 0.469 52 V N 6.378 126.149 119.914 -0.238 0.000 2.350 52 V HA 0.459 4.581 4.120 0.003 0.000 0.285 52 V C 0.560 176.570 176.094 -0.140 0.000 1.014 52 V CA -0.754 61.469 62.300 -0.127 0.000 0.831 52 V CB 1.044 32.773 31.823 -0.157 0.000 1.000 52 V HN 0.999 nan 8.190 nan 0.000 0.433 53 G N 4.391 113.192 108.800 0.002 0.000 2.594 53 G HA2 0.248 4.210 3.960 0.003 0.000 0.243 53 G HA3 0.248 4.210 3.960 0.003 0.000 0.243 53 G C 0.209 174.995 174.900 -0.190 0.000 1.229 53 G CA -0.573 44.513 45.100 -0.023 0.000 0.843 53 G HN 0.815 nan 8.290 nan 0.000 0.578 54 K N 0.142 120.358 120.400 -0.306 0.000 2.518 54 K HA -0.070 4.251 4.320 0.003 0.000 0.276 54 K C -0.525 175.692 176.600 -0.638 0.000 0.974 54 K CA 0.080 55.996 56.287 -0.618 0.000 0.986 54 K CB 0.208 32.134 32.500 -0.957 0.000 0.901 54 K HN 0.630 nan 8.250 nan 0.000 0.497 55 Y N -2.130 117.961 120.300 -0.347 0.000 4.668 55 Y HA -0.258 4.294 4.550 0.002 0.000 0.234 55 Y C -0.180 175.561 175.900 -0.264 0.000 1.056 55 Y CA 0.795 58.661 58.100 -0.390 0.000 2.025 55 Y CB -2.401 35.527 38.460 -0.887 0.000 1.613 55 Y HN 0.561 nan 8.280 nan 0.000 0.653 56 S N 1.646 117.282 115.700 -0.106 0.000 2.565 56 S HA 0.610 5.081 4.470 0.003 0.000 0.290 56 S C 0.217 174.800 174.600 -0.028 0.000 1.150 56 S CA -0.787 57.370 58.200 -0.073 0.000 1.058 56 S CB 1.297 64.437 63.200 -0.100 0.000 1.032 56 S HN 0.411 nan 8.310 nan 0.000 0.510 57 N N 0.220 118.890 118.700 -0.049 0.000 2.269 57 N HA 0.448 5.189 4.740 0.003 0.000 0.304 57 N C -1.653 173.819 175.510 -0.064 0.000 1.072 57 N CA -0.662 52.385 53.050 -0.005 0.000 0.802 57 N CB 1.574 39.963 38.487 -0.165 0.000 1.348 57 N HN 0.246 nan 8.380 nan 0.000 0.484 58 V N 1.550 121.503 119.914 0.065 0.000 2.284 58 V HA 0.199 4.320 4.120 0.003 0.000 0.274 58 V C 0.400 176.600 176.094 0.177 0.000 1.023 58 V CA -0.673 61.647 62.300 0.034 0.000 0.808 58 V CB 0.700 32.531 31.823 0.013 0.000 1.035 58 V HN 0.648 nan 8.190 nan 0.000 0.445 59 Q N 1.615 121.401 119.800 -0.022 0.000 2.631 59 Q HA 0.183 4.524 4.340 0.003 0.000 0.210 59 Q C -0.261 175.814 176.000 0.126 0.000 1.094 59 Q CA -0.450 55.317 55.803 -0.061 0.000 1.055 59 Q CB 0.602 29.017 28.738 -0.538 0.000 1.261 59 Q HN 0.729 nan 8.270 nan 0.000 0.615 60 D N 1.534 122.064 120.400 0.218 0.000 2.525 60 D HA -0.092 4.549 4.640 0.003 0.000 0.235 60 D C -0.054 176.353 176.300 0.179 0.000 1.137 60 D CA 0.350 54.505 54.000 0.259 0.000 0.868 60 D CB 0.110 41.091 40.800 0.301 0.000 1.180 60 D HN 0.416 nan 8.370 nan 0.000 0.465 61 N N -0.316 118.464 118.700 0.133 0.000 2.708 61 N HA -0.182 4.560 4.740 0.003 0.000 0.251 61 N C -0.745 174.807 175.510 0.071 0.000 1.123 61 N CA 0.341 53.445 53.050 0.090 0.000 0.739 61 N CB -0.921 37.617 38.487 0.085 0.000 1.113 61 N HN 0.200 nan 8.380 nan 0.000 0.561 62 V N 0.501 120.454 119.914 0.066 0.000 2.881 62 V HA 0.303 4.425 4.120 0.003 0.000 0.303 62 V C 0.893 177.005 176.094 0.030 0.000 1.070 62 V CA -0.023 62.301 62.300 0.041 0.000 1.074 62 V CB 1.849 33.687 31.823 0.025 0.000 1.012 62 V HN 0.156 nan 8.190 nan 0.000 0.482 63 S N 3.842 119.558 115.700 0.027 0.000 2.500 63 S HA 0.725 5.197 4.470 0.003 0.000 0.301 63 S C -0.654 173.960 174.600 0.024 0.000 1.092 63 S CA -0.429 57.782 58.200 0.019 0.000 1.030 63 S CB 1.358 64.571 63.200 0.022 0.000 1.031 63 S HN 0.501 nan 8.310 nan 0.000 0.483 64 I N 2.945 123.522 120.570 0.012 0.000 2.466 64 I HA 0.478 4.650 4.170 0.003 0.000 0.289 64 I C -0.127 176.007 176.117 0.028 0.000 1.026 64 I CA -0.383 60.921 61.300 0.007 0.000 1.078 64 I CB 1.699 39.693 38.000 -0.010 0.000 1.249 64 I HN 0.685 nan 8.210 nan 0.000 0.429 65 H N 3.419 122.363 119.070 -0.210 0.000 3.015 65 H HA 0.660 5.217 4.556 0.002 0.000 0.282 65 H C -1.231 173.787 175.328 -0.518 0.000 1.508 65 H CA -0.430 55.418 56.048 -0.332 0.000 1.209 65 H CB 2.522 32.078 29.762 -0.342 0.000 1.869 65 H HN 0.635 nan 8.280 nan 0.000 0.591 66 T N -1.149 112.782 114.554 -1.038 0.000 2.787 66 T HA 0.549 4.900 4.350 0.003 0.000 0.297 66 T C -1.102 173.269 174.700 -0.548 0.000 1.221 66 T CA -0.857 60.841 62.100 -0.670 0.000 1.006 66 T CB 1.751 70.413 68.868 -0.343 0.000 1.328 66 T HN 0.402 nan 8.240 nan 0.000 0.509 67 S N -0.493 115.154 115.700 -0.088 0.000 2.599 67 S HA 0.566 5.038 4.470 0.003 0.000 0.294 67 S C -1.137 173.531 174.600 0.114 0.000 1.094 67 S CA -0.802 57.463 58.200 0.108 0.000 0.931 67 S CB 0.653 64.004 63.200 0.252 0.000 1.093 67 S HN 0.809 nan 8.310 nan 0.000 0.488 68 H N 0.831 119.960 119.070 0.099 0.000 3.070 68 H HA 0.343 4.900 4.556 0.002 0.000 0.313 68 H C 1.489 176.839 175.328 0.037 0.000 0.997 68 H CA 1.790 57.870 56.048 0.053 0.000 1.438 68 H CB -0.083 29.702 29.762 0.039 0.000 1.455 68 H HN 1.008 nan 8.280 nan 0.000 0.575 69 G N 2.403 111.207 108.800 0.006 0.000 2.179 69 G HA2 -0.299 3.662 3.960 0.003 0.000 0.260 69 G HA3 -0.299 3.662 3.960 0.003 0.000 0.260 69 G C -0.287 174.349 174.900 -0.440 0.000 0.977 69 G CA 0.031 45.004 45.100 -0.212 0.000 0.641 69 G HN 0.603 nan 8.290 nan 0.000 0.533 70 Y N 0.940 121.232 120.300 -0.013 0.000 2.748 70 Y HA 0.457 5.009 4.550 0.003 0.000 0.359 70 Y C -2.240 173.624 175.900 -0.059 0.000 1.030 70 Y CA -2.318 55.770 58.100 -0.020 0.000 1.169 70 Y CB 1.535 40.000 38.460 0.009 0.000 1.127 70 Y HN 0.041 nan 8.280 nan 0.000 0.644 71 P HA 0.166 nan 4.420 nan 0.000 0.272 71 P C -0.171 177.139 177.300 0.017 0.000 1.240 71 P CA -0.118 62.980 63.100 -0.004 0.000 0.791 71 P CB 0.867 32.557 31.700 -0.016 0.000 0.978 72 T N 1.245 115.797 114.554 -0.003 0.000 2.770 72 T HA 0.315 4.667 4.350 0.003 0.000 0.283 72 T C -0.591 174.129 174.700 0.033 0.000 0.988 72 T CA -0.371 61.732 62.100 0.006 0.000 0.957 72 T CB 0.269 69.122 68.868 -0.025 0.000 0.930 72 T HN 0.368 nan 8.240 nan 0.000 0.443 73 E N 4.192 124.412 120.200 0.033 0.000 2.185 73 E HA 0.394 4.745 4.350 0.003 0.000 0.261 73 E C -0.873 175.749 176.600 0.036 0.000 0.879 73 E CA -0.739 55.691 56.400 0.051 0.000 0.756 73 E CB 0.637 30.337 29.700 0.001 0.000 1.152 73 E HN 0.349 nan 8.360 nan 0.000 0.416 74 I N 3.875 124.480 120.570 0.058 0.000 2.359 74 I HA 0.329 4.500 4.170 0.003 0.000 0.294 74 I C 1.127 177.255 176.117 0.018 0.000 0.987 74 I CA -0.306 61.005 61.300 0.017 0.000 1.225 74 I CB 0.833 38.829 38.000 -0.006 0.000 1.366 74 I HN 0.674 nan 8.210 nan 0.000 0.466 75 G N 5.829 114.615 108.800 -0.024 0.000 2.489 75 G HA2 0.242 4.203 3.960 0.003 0.000 0.271 75 G HA3 0.242 4.203 3.960 0.003 0.000 0.271 75 G C -0.093 174.761 174.900 -0.077 0.000 1.427 75 G CA -0.435 44.638 45.100 -0.046 0.000 1.057 75 G HN 0.644 nan 8.290 nan 0.000 0.532 76 E N -1.261 118.871 120.200 -0.114 0.000 2.283 76 E HA 0.307 4.659 4.350 0.003 0.000 0.271 76 E C -0.988 175.504 176.600 -0.179 0.000 1.031 76 E CA -0.594 55.716 56.400 -0.149 0.000 0.868 76 E CB 1.041 30.701 29.700 -0.065 0.000 1.094 76 E HN 0.385 nan 8.360 nan 0.000 0.401 77 Y N -1.175 119.012 120.300 -0.188 0.000 3.389 77 Y HA -0.220 4.332 4.550 0.002 0.000 0.213 77 Y C -0.510 175.259 175.900 -0.217 0.000 1.272 77 Y CA -0.106 57.860 58.100 -0.224 0.000 1.444 77 Y CB -1.803 36.358 38.460 -0.499 0.000 1.445 77 Y HN 0.187 nan 8.280 nan 0.000 0.583 78 V N 0.298 120.173 119.914 -0.066 0.000 2.427 78 V HA 0.441 4.563 4.120 0.003 0.000 0.286 78 V C 0.555 176.590 176.094 -0.098 0.000 1.034 78 V CA -0.553 61.701 62.300 -0.077 0.000 0.893 78 V CB 2.104 33.880 31.823 -0.078 0.000 0.982 78 V HN 0.246 nan 8.190 nan 0.000 0.452 79 T N 6.403 120.885 114.554 -0.119 0.000 2.788 79 T HA 0.544 4.896 4.350 0.003 0.000 0.296 79 T C -0.123 174.474 174.700 -0.171 0.000 1.009 79 T CA -0.047 61.936 62.100 -0.196 0.000 0.949 79 T CB 0.254 68.989 68.868 -0.222 0.000 0.946 79 T HN 0.389 nan 8.240 nan 0.000 0.453 80 I N 3.445 123.900 120.570 -0.191 0.000 2.287 80 I HA 0.327 4.499 4.170 0.003 0.000 0.290 80 I C 1.359 177.357 176.117 -0.199 0.000 1.069 80 I CA -0.705 60.511 61.300 -0.139 0.000 1.237 80 I CB 0.698 38.643 38.000 -0.091 0.000 1.418 80 I HN 0.626 nan 8.210 nan 0.000 0.481 81 G N 5.301 114.003 108.800 -0.163 0.000 2.630 81 G HA2 0.015 3.976 3.960 0.003 0.000 0.236 81 G HA3 0.015 3.976 3.960 0.003 0.000 0.236 81 G C 0.221 175.033 174.900 -0.147 0.000 1.248 81 G CA -0.405 44.576 45.100 -0.197 0.000 0.844 81 G HN 0.609 nan 8.290 nan 0.000 0.588 82 H N 1.000 120.056 119.070 -0.023 0.000 3.115 82 H HA -0.099 4.458 4.556 0.002 0.000 0.324 82 H C 1.147 176.483 175.328 0.013 0.000 1.007 82 H CA 1.237 57.285 56.048 0.000 0.000 1.385 82 H CB 0.197 29.965 29.762 0.010 0.000 1.351 82 H HN 0.780 nan 8.280 nan 0.000 0.592 83 N N -1.152 117.629 118.700 0.135 0.000 2.778 83 N HA -0.203 4.538 4.740 0.003 0.000 0.249 83 N C 0.195 175.740 175.510 0.059 0.000 1.069 83 N CA 0.563 53.664 53.050 0.086 0.000 0.831 83 N CB -0.621 37.916 38.487 0.084 0.000 1.142 83 N HN 0.700 nan 8.380 nan 0.000 0.573 84 A N 0.297 123.143 122.820 0.044 0.000 2.280 84 A HA 0.639 4.961 4.320 0.003 0.000 0.268 84 A C 0.468 178.071 177.584 0.032 0.000 1.111 84 A CA 0.125 52.180 52.037 0.031 0.000 0.814 84 A CB 0.800 19.806 19.000 0.011 0.000 1.093 84 A HN 0.215 nan 8.150 nan 0.000 0.498 85 M N 1.345 120.967 119.600 0.036 0.000 2.238 85 M HA 0.419 4.900 4.480 0.003 0.000 0.278 85 M C -2.027 174.309 176.300 0.059 0.000 1.040 85 M CA -0.360 54.971 55.300 0.051 0.000 0.969 85 M CB 1.387 34.025 32.600 0.064 0.000 1.694 85 M HN 0.365 nan 8.290 nan 0.000 0.472 86 V N 5.343 125.291 119.914 0.056 0.000 2.384 86 V HA 0.447 4.568 4.120 0.003 0.000 0.287 86 V C -0.520 175.618 176.094 0.074 0.000 1.020 86 V CA -0.626 61.706 62.300 0.054 0.000 0.850 86 V CB 1.557 33.391 31.823 0.019 0.000 0.987 86 V HN 0.724 nan 8.190 nan 0.000 0.436 87 H N 3.759 122.835 119.070 0.011 0.000 2.860 87 H HA 0.380 4.938 4.556 0.003 0.000 0.312 87 H C 0.840 176.153 175.328 -0.024 0.000 0.995 87 H CA 0.420 56.472 56.048 0.007 0.000 1.311 87 H CB 1.360 31.126 29.762 0.007 0.000 1.478 87 H HN 0.940 nan 8.280 nan 0.000 0.508 88 G N 3.721 112.485 108.800 -0.059 0.000 2.393 88 G HA2 -0.130 3.831 3.960 0.003 0.000 0.299 88 G HA3 -0.130 3.831 3.960 0.003 0.000 0.299 88 G C 0.028 174.973 174.900 0.076 0.000 0.990 88 G CA 0.650 45.770 45.100 0.034 0.000 1.118 88 G HN 0.796 nan 8.290 nan 0.000 0.513 89 A N -0.374 122.475 122.820 0.048 0.000 2.435 89 A HA 0.914 5.235 4.320 0.003 0.000 0.296 89 A C 0.009 177.615 177.584 0.038 0.000 1.147 89 A CA -0.843 51.223 52.037 0.048 0.000 0.775 89 A CB 1.334 20.354 19.000 0.033 0.000 1.340 89 A HN 0.366 nan 8.150 nan 0.000 0.427 90 K N 0.648 121.068 120.400 0.034 0.000 2.307 90 K HA 0.585 4.907 4.320 0.003 0.000 0.263 90 K C -1.506 175.098 176.600 0.007 0.000 0.973 90 K CA -0.473 55.824 56.287 0.018 0.000 0.846 90 K CB 2.001 34.511 32.500 0.017 0.000 1.100 90 K HN 0.347 nan 8.250 nan 0.000 0.438 91 V N 2.374 122.286 119.914 -0.002 0.000 2.448 91 V HA 0.346 4.467 4.120 0.003 0.000 0.295 91 V C 0.767 176.844 176.094 -0.027 0.000 1.025 91 V CA -0.832 61.460 62.300 -0.013 0.000 0.859 91 V CB 1.564 33.378 31.823 -0.015 0.000 0.988 91 V HN 0.979 nan 8.190 nan 0.000 0.431 92 G N 3.623 112.402 108.800 -0.035 0.000 2.486 92 G HA2 0.146 4.108 3.960 0.003 0.000 0.272 92 G HA3 0.146 4.108 3.960 0.003 0.000 0.272 92 G C -0.051 174.800 174.900 -0.081 0.000 1.426 92 G CA -0.554 44.515 45.100 -0.051 0.000 1.058 92 G HN 0.648 nan 8.290 nan 0.000 0.531 93 N N -0.866 117.771 118.700 -0.105 0.000 2.509 93 N HA 0.254 4.995 4.740 0.003 0.000 0.287 93 N C -0.929 174.458 175.510 -0.205 0.000 1.121 93 N CA -0.221 52.701 53.050 -0.214 0.000 0.977 93 N CB 0.813 39.169 38.487 -0.218 0.000 1.167 93 N HN 0.463 nan 8.380 nan 0.000 0.476 94 Y N -2.148 118.080 120.300 -0.120 0.000 3.125 94 Y HA -0.204 4.347 4.550 0.002 0.000 0.200 94 Y C -0.599 175.225 175.900 -0.126 0.000 1.373 94 Y CA -0.118 57.884 58.100 -0.162 0.000 1.180 94 Y CB -2.026 36.175 38.460 -0.432 0.000 1.381 94 Y HN 0.154 nan 8.280 nan 0.000 0.501 95 V N 2.420 122.327 119.914 -0.013 0.000 2.495 95 V HA 0.508 4.629 4.120 0.003 0.000 0.298 95 V C 0.430 176.514 176.094 -0.017 0.000 1.031 95 V CA -1.050 61.246 62.300 -0.007 0.000 0.871 95 V CB 2.256 34.063 31.823 -0.027 0.000 0.988 95 V HN 0.235 nan 8.190 nan 0.000 0.432 96 I N 5.558 126.132 120.570 0.005 0.000 2.328 96 I HA 0.375 4.546 4.170 0.003 0.000 0.287 96 I C -0.544 175.579 176.117 0.010 0.000 1.012 96 I CA -0.445 60.851 61.300 -0.007 0.000 1.195 96 I CB 1.304 39.325 38.000 0.034 0.000 1.350 96 I HN 0.337 nan 8.210 nan 0.000 0.464 97 I N 5.833 126.393 120.570 -0.017 0.000 2.322 97 I HA 0.201 4.373 4.170 0.003 0.000 0.292 97 I C 1.170 177.289 176.117 0.004 0.000 1.060 97 I CA 0.082 61.379 61.300 -0.005 0.000 1.309 97 I CB 0.653 38.641 38.000 -0.020 0.000 1.415 97 I HN 0.570 nan 8.210 nan 0.000 0.492 98 G N 7.064 115.883 108.800 0.031 0.000 2.630 98 G HA2 0.218 4.180 3.960 0.003 0.000 0.236 98 G HA3 0.218 4.180 3.960 0.003 0.000 0.236 98 G C 0.311 175.237 174.900 0.043 0.000 1.248 98 G CA -0.577 44.551 45.100 0.048 0.000 0.844 98 G HN 0.585 nan 8.290 nan 0.000 0.588 99 I N 0.553 121.163 120.570 0.067 0.000 2.752 99 I HA -0.088 4.084 4.170 0.003 0.000 0.289 99 I C 1.531 177.688 176.117 0.067 0.000 1.197 99 I CA 0.934 62.286 61.300 0.086 0.000 1.432 99 I CB 0.826 38.907 38.000 0.134 0.000 1.359 99 I HN 0.662 nan 8.210 nan 0.000 0.571 100 S N 2.469 118.207 115.700 0.064 0.000 3.380 100 S HA -0.172 4.299 4.470 0.003 0.000 0.300 100 S C 0.593 175.216 174.600 0.039 0.000 1.255 100 S CA 0.867 59.097 58.200 0.050 0.000 0.963 100 S CB -0.775 62.453 63.200 0.048 0.000 1.106 100 S HN 0.961 nan 8.310 nan 0.000 0.629 101 S N -0.335 115.386 115.700 0.036 0.000 2.655 101 S HA 0.776 5.247 4.470 0.003 0.000 0.265 101 S C 0.004 174.621 174.600 0.028 0.000 1.240 101 S CA -0.313 57.905 58.200 0.030 0.000 0.986 101 S CB 1.888 65.106 63.200 0.029 0.000 0.985 101 S HN 0.536 nan 8.310 nan 0.000 0.562 102 V N 1.388 121.317 119.914 0.025 0.000 2.686 102 V HA 0.457 4.579 4.120 0.003 0.000 0.306 102 V C -1.141 174.967 176.094 0.024 0.000 1.065 102 V CA -0.737 61.579 62.300 0.027 0.000 0.894 102 V CB 1.669 33.505 31.823 0.022 0.000 1.004 102 V HN 0.807 nan 8.190 nan 0.000 0.424 103 I N 5.522 126.111 120.570 0.032 0.000 2.382 103 I HA 0.500 4.671 4.170 0.003 0.000 0.286 103 I C -0.074 176.066 176.117 0.038 0.000 1.002 103 I CA -0.332 60.984 61.300 0.027 0.000 1.135 103 I CB 1.438 39.453 38.000 0.026 0.000 1.288 103 I HN 0.437 nan 8.210 nan 0.000 0.448 104 L N 3.894 125.125 121.223 0.012 0.000 2.448 104 L HA 0.413 4.754 4.340 0.003 0.000 0.258 104 L C 0.581 177.436 176.870 -0.026 0.000 1.104 104 L CA -0.952 53.884 54.840 -0.006 0.000 0.800 104 L CB 0.643 42.670 42.059 -0.053 0.000 1.241 104 L HN 0.458 nan 8.230 nan 0.000 0.472 105 D N 1.080 121.433 120.400 -0.079 0.000 2.525 105 D HA 0.031 4.673 4.640 0.003 0.000 0.235 105 D C 0.992 177.141 176.300 -0.251 0.000 1.137 105 D CA 1.423 55.302 54.000 -0.202 0.000 0.868 105 D CB 0.799 41.353 40.800 -0.410 0.000 1.180 105 D HN 0.856 nan 8.370 nan 0.000 0.465 106 G N 1.494 110.202 108.800 -0.152 0.000 2.245 106 G HA2 -0.283 3.679 3.960 0.003 0.000 0.264 106 G HA3 -0.283 3.679 3.960 0.003 0.000 0.264 106 G C 0.565 175.489 174.900 0.040 0.000 0.985 106 G CA 0.403 45.518 45.100 0.025 0.000 0.625 106 G HN 0.890 nan 8.290 nan 0.000 0.536 107 A N -0.072 122.753 122.820 0.008 0.000 2.466 107 A HA 0.579 4.900 4.320 0.003 0.000 0.238 107 A C 0.562 178.163 177.584 0.028 0.000 1.074 107 A CA 1.272 53.318 52.037 0.015 0.000 0.774 107 A CB 0.405 19.409 19.000 0.007 0.000 1.015 107 A HN 0.839 nan 8.150 nan 0.000 0.498 108 K N 2.215 122.628 120.400 0.023 0.000 2.640 108 K HA 0.417 4.739 4.320 0.003 0.000 0.245 108 K C -1.387 175.220 176.600 0.012 0.000 0.962 108 K CA -0.562 55.737 56.287 0.020 0.000 0.896 108 K CB 0.627 33.141 32.500 0.023 0.000 1.147 108 K HN 0.559 nan 8.250 nan 0.000 0.445 109 I N 3.742 124.316 120.570 0.006 0.000 2.325 109 I HA 0.226 4.397 4.170 0.003 0.000 0.291 109 I C 1.292 177.402 176.117 -0.011 0.000 1.019 109 I CA -0.226 61.075 61.300 0.001 0.000 1.302 109 I CB 0.541 38.541 38.000 -0.001 0.000 1.401 109 I HN 0.744 nan 8.210 nan 0.000 0.485 110 G N 5.847 114.639 108.800 -0.013 0.000 2.583 110 G HA2 0.116 4.077 3.960 0.003 0.000 0.275 110 G HA3 0.116 4.077 3.960 0.003 0.000 0.275 110 G C -0.172 174.688 174.900 -0.067 0.000 1.342 110 G CA -0.417 44.665 45.100 -0.031 0.000 1.030 110 G HN 0.581 nan 8.290 nan 0.000 0.520 111 D N -0.459 119.872 120.400 -0.114 0.000 2.283 111 D HA 0.258 4.899 4.640 0.003 0.000 0.248 111 D C 0.135 176.274 176.300 -0.268 0.000 1.072 111 D CA -0.050 53.836 54.000 -0.190 0.000 0.929 111 D CB 0.465 41.148 40.800 -0.194 0.000 1.182 111 D HN 0.446 nan 8.370 nan 0.000 0.433 112 H N -1.071 117.915 119.070 -0.140 0.000 2.750 112 H HA -0.129 4.428 4.556 0.002 0.000 0.327 112 H C -0.892 174.363 175.328 -0.122 0.000 1.199 112 H CA 0.185 56.126 56.048 -0.179 0.000 1.149 112 H CB -1.544 27.905 29.762 -0.521 0.000 1.543 112 H HN 0.006 nan 8.280 nan 0.000 0.427 113 V N 2.088 122.026 119.914 0.040 0.000 2.823 113 V HA 0.521 4.643 4.120 0.003 0.000 0.312 113 V C 0.740 176.877 176.094 0.071 0.000 1.072 113 V CA -0.703 61.627 62.300 0.050 0.000 0.937 113 V CB 3.121 34.954 31.823 0.017 0.000 1.013 113 V HN 0.266 nan 8.190 nan 0.000 0.430 114 I N 4.933 125.554 120.570 0.085 0.000 2.418 114 I HA 0.439 4.611 4.170 0.003 0.000 0.287 114 I C -0.993 175.168 176.117 0.072 0.000 1.008 114 I CA -0.531 60.825 61.300 0.094 0.000 1.104 114 I CB 1.784 39.863 38.000 0.132 0.000 1.264 114 I HN 0.312 nan 8.210 nan 0.000 0.438 115 I N 5.347 125.953 120.570 0.060 0.000 2.321 115 I HA 0.310 4.482 4.170 0.003 0.000 0.291 115 I C 0.979 177.129 176.117 0.055 0.000 0.998 115 I CA -0.195 61.134 61.300 0.048 0.000 1.227 115 I CB 1.001 39.022 38.000 0.034 0.000 1.368 115 I HN 0.565 nan 8.210 nan 0.000 0.466 116 G N 4.551 113.382 108.800 0.052 0.000 2.544 116 G HA2 0.368 4.329 3.960 0.003 0.000 0.242 116 G HA3 0.368 4.329 3.960 0.003 0.000 0.242 116 G C 0.289 175.218 174.900 0.048 0.000 1.247 116 G CA -0.364 44.768 45.100 0.053 0.000 0.840 116 G HN 0.843 nan 8.290 nan 0.000 0.578 117 A N 0.236 123.087 122.820 0.053 0.000 2.567 117 A HA 0.496 4.818 4.320 0.003 0.000 0.240 117 A C 1.763 179.371 177.584 0.039 0.000 1.053 117 A CA 1.237 53.304 52.037 0.050 0.000 0.755 117 A CB -0.395 18.638 19.000 0.055 0.000 0.978 117 A HN 2.635 nan 8.150 nan 0.000 0.507 118 G N 0.730 109.552 108.800 0.037 0.000 2.189 118 G HA2 0.097 4.059 3.960 0.003 0.000 0.267 118 G HA3 0.097 4.059 3.960 0.003 0.000 0.267 118 G C 0.643 175.559 174.900 0.025 0.000 0.975 118 G CA 0.738 45.856 45.100 0.030 0.000 0.644 118 G HN 2.228 nan 8.290 nan 0.000 0.537 119 A N -0.724 122.112 122.820 0.027 0.000 2.386 119 A HA 0.692 5.013 4.320 0.003 0.000 0.248 119 A C 0.236 177.832 177.584 0.020 0.000 1.082 119 A CA 0.438 52.489 52.037 0.024 0.000 0.789 119 A CB 1.224 20.241 19.000 0.027 0.000 1.025 119 A HN 1.161 nan 8.150 nan 0.000 0.490 120 V N 2.880 122.803 119.914 0.015 0.000 2.409 120 V HA 0.245 4.367 4.120 0.003 0.000 0.290 120 V C -0.359 175.740 176.094 0.008 0.000 1.017 120 V CA -0.499 61.807 62.300 0.011 0.000 0.841 120 V CB 1.419 33.245 31.823 0.006 0.000 1.003 120 V HN 0.625 nan 8.190 nan 0.000 0.426 121 V N 8.704 128.624 119.914 0.009 0.000 2.408 121 V HA 0.269 4.390 4.120 0.003 0.000 0.267 121 V C -1.812 174.280 176.094 -0.003 0.000 1.047 121 V CA -1.497 60.807 62.300 0.007 0.000 0.937 121 V CB 1.231 33.060 31.823 0.011 0.000 0.999 121 V HN 0.681 nan 8.190 nan 0.000 0.472 122 P HA 0.195 nan 4.420 nan 0.000 0.270 122 P C -2.659 174.625 177.300 -0.026 0.000 1.223 122 P CA -1.688 61.402 63.100 -0.017 0.000 0.785 122 P CB -0.347 31.345 31.700 -0.012 0.000 0.923 123 P HA -0.068 nan 4.420 nan 0.000 0.265 123 P C 0.303 177.577 177.300 -0.043 0.000 1.193 123 P CA 0.684 63.742 63.100 -0.070 0.000 0.765 123 P CB -0.140 31.503 31.700 -0.096 0.000 0.823 124 N N -1.851 116.827 118.700 -0.038 0.000 2.815 124 N HA -0.214 4.527 4.740 0.003 0.000 0.247 124 N C 0.201 175.717 175.510 0.010 0.000 1.030 124 N CA 1.225 54.276 53.050 0.001 0.000 0.881 124 N CB -1.250 37.243 38.487 0.010 0.000 1.134 124 N HN 0.478 nan 8.380 nan 0.000 0.582 125 K N 2.491 122.893 120.400 0.003 0.000 2.412 125 K HA 0.135 4.456 4.320 0.003 0.000 0.281 125 K C -0.152 176.456 176.600 0.015 0.000 1.027 125 K CA 0.479 56.771 56.287 0.009 0.000 0.989 125 K CB 0.480 32.983 32.500 0.006 0.000 0.935 125 K HN 0.070 nan 8.250 nan 0.000 0.475 126 E N 4.758 124.968 120.200 0.018 0.000 2.133 126 E HA 0.260 4.611 4.350 0.003 0.000 0.274 126 E C -0.503 176.110 176.600 0.021 0.000 0.930 126 E CA -0.784 55.628 56.400 0.020 0.000 0.770 126 E CB 1.207 30.921 29.700 0.022 0.000 1.104 126 E HN 0.405 nan 8.360 nan 0.000 0.403 127 I N 4.658 125.240 120.570 0.020 0.000 2.339 127 I HA 0.284 4.456 4.170 0.003 0.000 0.290 127 I C -2.227 173.904 176.117 0.024 0.000 0.994 127 I CA -2.838 58.476 61.300 0.023 0.000 1.191 127 I CB 0.784 38.797 38.000 0.021 0.000 1.343 127 I HN 0.176 nan 8.210 nan 0.000 0.458 128 P HA 0.069 nan 4.420 nan 0.000 0.270 128 P C -0.493 176.832 177.300 0.042 0.000 1.223 128 P CA -0.228 62.900 63.100 0.046 0.000 0.785 128 P CB 0.578 32.315 31.700 0.061 0.000 0.923 129 D N 0.790 121.214 120.400 0.039 0.000 2.400 129 D HA -0.025 4.617 4.640 0.003 0.000 0.238 129 D C 0.272 176.609 176.300 0.062 0.000 1.157 129 D CA 0.535 54.503 54.000 -0.054 0.000 0.889 129 D CB -0.189 40.555 40.800 -0.094 0.000 1.199 129 D HN 0.439 nan 8.370 nan 0.000 0.436 130 Y N -1.452 118.917 120.300 0.116 0.000 3.825 130 Y HA -0.268 4.283 4.550 0.002 0.000 0.221 130 Y C 0.306 176.245 175.900 0.065 0.000 1.195 130 Y CA 0.381 58.534 58.100 0.088 0.000 1.699 130 Y CB -2.171 36.316 38.460 0.044 0.000 1.531 130 Y HN 0.043 nan 8.280 nan 0.000 0.640 131 S N 0.102 115.884 115.700 0.137 0.000 2.593 131 S HA 0.751 5.222 4.470 0.003 0.000 0.297 131 S C -0.424 174.230 174.600 0.090 0.000 1.112 131 S CA -0.860 57.403 58.200 0.105 0.000 1.043 131 S CB 2.240 65.485 63.200 0.075 0.000 1.054 131 S HN 0.260 nan 8.310 nan 0.000 0.516 132 L N 3.117 124.387 121.223 0.079 0.000 2.313 132 L HA 0.695 5.037 4.340 0.003 0.000 0.283 132 L C -1.263 175.640 176.870 0.056 0.000 1.013 132 L CA -0.340 54.543 54.840 0.071 0.000 0.816 132 L CB 1.164 43.264 42.059 0.067 0.000 1.236 132 L HN 0.433 nan 8.230 nan 0.000 0.419 133 V N 6.526 126.470 119.914 0.051 0.000 2.495 133 V HA 0.593 4.714 4.120 0.003 0.000 0.298 133 V C -0.110 176.006 176.094 0.038 0.000 1.031 133 V CA -0.501 61.824 62.300 0.041 0.000 0.871 133 V CB 1.590 33.435 31.823 0.036 0.000 0.988 133 V HN 0.692 nan 8.190 nan 0.000 0.432 134 L N 3.287 124.529 121.223 0.032 0.000 2.376 134 L HA 0.974 5.316 4.340 0.003 0.000 0.258 134 L C 0.443 177.327 176.870 0.023 0.000 1.013 134 L CA -0.349 54.508 54.840 0.029 0.000 0.822 134 L CB 2.282 44.358 42.059 0.028 0.000 1.388 134 L HN 0.926 nan 8.230 nan 0.000 0.413 135 G N 0.654 109.466 108.800 0.021 0.000 2.710 135 G HA2 0.002 3.964 3.960 0.003 0.000 0.668 135 G HA3 0.002 3.964 3.960 0.003 0.000 0.668 135 G C -1.411 173.497 174.900 0.015 0.000 1.320 135 G CA -0.607 44.503 45.100 0.017 0.000 0.860 135 G HN 0.554 nan 8.290 nan 0.000 0.538 136 V N 2.472 122.393 119.914 0.011 0.000 2.498 136 V HA 0.514 4.635 4.120 0.003 0.000 0.283 136 V C -1.408 174.689 176.094 0.006 0.000 1.015 136 V CA -0.585 61.720 62.300 0.008 0.000 0.867 136 V CB 1.410 33.237 31.823 0.007 0.000 1.025 136 V HN 1.002 nan 8.190 nan 0.000 0.441 137 P HA 0.305 nan 4.420 nan 0.000 0.275 137 P C 0.366 177.671 177.300 0.009 0.000 1.227 137 P CA 0.086 63.189 63.100 0.005 0.000 0.781 137 P CB 1.302 33.004 31.700 0.002 0.000 0.906 138 G N 2.854 111.660 108.800 0.011 0.000 2.380 138 G HA2 0.239 4.200 3.960 0.003 0.000 0.242 138 G HA3 0.239 4.200 3.960 0.003 0.000 0.242 138 G C -0.206 174.703 174.900 0.016 0.000 1.298 138 G CA -0.359 44.750 45.100 0.015 0.000 0.878 138 G HN 0.455 nan 8.290 nan 0.000 0.542 139 K N 1.234 121.646 120.400 0.019 0.000 2.435 139 K HA 0.351 4.673 4.320 0.003 0.000 0.251 139 K C -0.765 175.850 176.600 0.025 0.000 0.954 139 K CA -0.954 55.346 56.287 0.020 0.000 0.820 139 K CB 2.587 35.097 32.500 0.018 0.000 1.292 139 K HN 0.231 nan 8.250 nan 0.000 0.436 140 V N 2.779 122.710 119.914 0.028 0.000 2.439 140 V HA -0.014 4.108 4.120 0.003 0.000 0.271 140 V C 1.516 177.629 176.094 0.032 0.000 1.040 140 V CA -0.033 62.288 62.300 0.034 0.000 1.002 140 V CB 0.618 32.464 31.823 0.038 0.000 1.000 140 V HN 0.685 nan 8.190 nan 0.000 0.477 141 V N 3.065 122.999 119.914 0.034 0.000 3.125 141 V HA 0.363 4.485 4.120 0.003 0.000 0.249 141 V C 0.669 176.781 176.094 0.030 0.000 1.113 141 V CA 0.830 63.148 62.300 0.029 0.000 1.106 141 V CB -0.657 31.182 31.823 0.028 0.000 0.768 141 V HN 0.985 nan 8.190 nan 0.000 0.468 142 R N -1.174 119.348 120.500 0.038 0.000 2.832 142 R HA 0.402 4.744 4.340 0.003 0.000 0.283 142 R C -1.517 174.815 176.300 0.053 0.000 0.998 142 R CA -0.853 55.271 56.100 0.038 0.000 0.843 142 R CB 0.556 30.875 30.300 0.031 0.000 1.332 142 R HN 0.163 nan 8.270 nan 0.000 0.490 143 Q N 0.827 120.659 119.800 0.053 0.000 2.227 143 Q HA 0.403 4.745 4.340 0.003 0.000 0.245 143 Q C -0.175 175.871 176.000 0.076 0.000 0.926 143 Q CA -0.833 55.016 55.803 0.077 0.000 0.895 143 Q CB 1.572 30.347 28.738 0.061 0.000 1.230 143 Q HN 0.370 nan 8.270 nan 0.000 0.450 144 L N 1.289 122.580 121.223 0.115 0.000 2.467 144 L HA 0.113 4.454 4.340 0.003 0.000 0.270 144 L C 1.040 177.947 176.870 0.062 0.000 1.205 144 L CA -0.107 54.797 54.840 0.108 0.000 0.828 144 L CB 0.101 42.259 42.059 0.165 0.000 1.101 144 L HN 0.748 nan 8.230 nan 0.000 0.479 145 T N -2.594 111.990 114.554 0.049 0.000 2.881 145 T HA 0.119 4.471 4.350 0.003 0.000 0.278 145 T C 0.861 175.569 174.700 0.014 0.000 0.982 145 T CA -0.686 61.425 62.100 0.018 0.000 0.989 145 T CB 1.547 70.423 68.868 0.014 0.000 1.058 145 T HN 0.726 nan 8.240 nan 0.000 0.529 146 E N 0.163 120.356 120.200 -0.012 0.000 2.070 146 E HA -0.272 4.080 4.350 0.003 0.000 0.197 146 E C 1.958 178.564 176.600 0.010 0.000 1.004 146 E CA 1.840 58.227 56.400 -0.022 0.000 0.805 146 E CB -0.124 29.556 29.700 -0.032 0.000 0.744 146 E HN 0.881 nan 8.360 nan 0.000 0.451 147 E N 0.703 120.915 120.200 0.020 0.000 2.058 147 E HA -0.250 4.102 4.350 0.003 0.000 0.194 147 E C 1.828 178.490 176.600 0.102 0.000 0.997 147 E CA 1.994 58.419 56.400 0.041 0.000 0.801 147 E CB -0.089 29.616 29.700 0.009 0.000 0.746 147 E HN 0.351 nan 8.360 nan 0.000 0.450 148 E N 0.173 120.436 120.200 0.104 0.000 2.110 148 E HA -0.157 4.194 4.350 0.003 0.000 0.193 148 E C 2.281 179.014 176.600 0.221 0.000 0.988 148 E CA 1.301 57.813 56.400 0.186 0.000 0.804 148 E CB -0.178 29.609 29.700 0.146 0.000 0.745 148 E HN 0.432 nan 8.360 nan 0.000 0.458 149 I N 1.519 122.169 120.570 0.134 0.000 2.226 149 I HA -0.246 3.925 4.170 0.003 0.000 0.245 149 I C 2.333 178.495 176.117 0.075 0.000 1.100 149 I CA 0.972 62.324 61.300 0.086 0.000 1.374 149 I CB -0.261 37.726 38.000 -0.022 0.000 1.057 149 I HN 0.065 nan 8.210 nan 0.000 0.413 150 E N 0.204 120.452 120.200 0.081 0.000 2.085 150 E HA -0.280 4.072 4.350 0.003 0.000 0.194 150 E C 1.898 178.607 176.600 0.182 0.000 0.994 150 E CA 1.432 57.883 56.400 0.085 0.000 0.801 150 E CB -0.528 29.227 29.700 0.090 0.000 0.743 150 E HN 0.677 nan 8.360 nan 0.000 0.453 151 W N 2.540 123.864 121.300 0.041 0.000 2.374 151 W HA -0.198 4.463 4.660 0.002 0.000 0.288 151 W C 1.998 178.580 176.519 0.105 0.000 1.218 151 W CA 2.138 59.522 57.345 0.066 0.000 1.245 151 W CB 0.038 29.533 29.460 0.058 0.000 1.126 151 W HN 0.137 nan 8.180 nan 0.000 0.545 152 T N -1.393 113.216 114.554 0.092 0.000 2.897 152 T HA -0.259 4.092 4.350 0.003 0.000 0.271 152 T C 1.688 176.421 174.700 0.056 0.000 1.084 152 T CA 1.703 63.832 62.100 0.048 0.000 1.123 152 T CB -0.285 68.728 68.868 0.241 0.000 0.865 152 T HN 0.259 nan 8.240 nan 0.000 0.496 153 K N 0.798 121.233 120.400 0.057 0.000 2.240 153 K HA 0.216 4.537 4.320 0.003 0.000 0.202 153 K C 2.450 179.032 176.600 -0.030 0.000 1.053 153 K CA 0.112 56.452 56.287 0.087 0.000 0.973 153 K CB -0.029 32.463 32.500 -0.012 0.000 0.924 153 K HN 0.237 nan 8.250 nan 0.000 0.477 154 K N 1.045 121.395 120.400 -0.083 0.000 2.152 154 K HA -0.191 4.131 4.320 0.003 0.000 0.206 154 K C 1.936 178.354 176.600 -0.304 0.000 1.048 154 K CA 1.518 57.756 56.287 -0.081 0.000 0.933 154 K CB -0.105 32.466 32.500 0.119 0.000 0.721 154 K HN 0.079 nan 8.250 nan 0.000 0.447 155 N N 0.851 119.055 118.700 -0.826 0.000 2.104 155 N HA -0.166 4.576 4.740 0.003 0.000 0.190 155 N C 1.528 176.910 175.510 -0.213 0.000 1.024 155 N CA 1.727 54.240 53.050 -0.895 0.000 0.853 155 N CB -0.260 37.541 38.487 -1.142 0.000 1.008 155 N HN 0.323 nan 8.380 nan 0.000 0.424 156 A N 0.785 123.539 122.820 -0.109 0.000 1.930 156 A HA -0.088 4.234 4.320 0.003 0.000 0.217 156 A C 2.101 179.780 177.584 0.158 0.000 1.175 156 A CA 1.346 53.429 52.037 0.078 0.000 0.627 156 A CB -0.498 18.603 19.000 0.169 0.000 0.815 156 A HN 0.485 nan 8.150 nan 0.000 0.443 157 E N -0.198 120.080 120.200 0.130 0.000 2.077 157 E HA -0.148 4.203 4.350 0.003 0.000 0.193 157 E C 1.857 178.521 176.600 0.106 0.000 0.989 157 E CA 1.153 57.627 56.400 0.123 0.000 0.800 157 E CB -0.316 29.439 29.700 0.093 0.000 0.746 157 E HN 0.694 nan 8.360 nan 0.000 0.452 158 I N 0.235 120.854 120.570 0.083 0.000 2.208 158 I HA -0.304 3.868 4.170 0.003 0.000 0.245 158 I C 2.073 178.206 176.117 0.027 0.000 1.097 158 I CA 1.319 62.653 61.300 0.056 0.000 1.363 158 I CB -0.282 37.753 38.000 0.058 0.000 1.051 158 I HN 0.124 nan 8.210 nan 0.000 0.413 159 Y N 0.199 120.526 120.300 0.046 0.000 2.293 159 Y HA -0.172 4.380 4.550 0.003 0.000 0.291 159 Y C 2.470 178.482 175.900 0.186 0.000 1.137 159 Y CA 1.114 59.279 58.100 0.109 0.000 1.202 159 Y CB -0.350 38.167 38.460 0.096 0.000 0.990 159 Y HN -0.096 nan 8.280 nan 0.000 0.537 160 V N -0.100 119.967 119.914 0.256 0.000 2.343 160 V HA -0.258 3.863 4.120 0.003 0.000 0.247 160 V C 2.140 178.324 176.094 0.150 0.000 1.051 160 V CA 1.950 64.373 62.300 0.204 0.000 1.036 160 V CB -0.370 31.558 31.823 0.175 0.000 0.654 160 V HN 0.356 nan 8.190 nan 0.000 0.451 161 E N -0.308 119.957 120.200 0.108 0.000 2.072 161 E HA -0.169 4.183 4.350 0.003 0.000 0.191 161 E C 2.099 178.742 176.600 0.071 0.000 0.985 161 E CA 0.884 57.327 56.400 0.071 0.000 0.801 161 E CB -0.443 29.285 29.700 0.047 0.000 0.750 161 E HN 0.432 nan 8.360 nan 0.000 0.452 162 L N 1.116 122.378 121.223 0.065 0.000 2.046 162 L HA -0.095 4.247 4.340 0.003 0.000 0.208 162 L C 2.228 179.267 176.870 0.281 0.000 1.077 162 L CA 1.912 56.814 54.840 0.103 0.000 0.747 162 L CB -0.828 41.149 42.059 -0.137 0.000 0.896 162 L HN 0.053 nan 8.230 nan 0.000 0.432 163 A N -0.864 122.131 122.820 0.292 0.000 1.883 163 A HA -0.311 4.011 4.320 0.003 0.000 0.217 163 A C 2.330 179.870 177.584 -0.073 0.000 1.186 163 A CA 1.992 54.090 52.037 0.102 0.000 0.624 163 A CB -0.788 18.324 19.000 0.187 0.000 0.822 163 A HN 0.602 nan 8.150 nan 0.000 0.444 164 E N -0.069 120.144 120.200 0.022 0.000 2.110 164 E HA -0.221 4.131 4.350 0.003 0.000 0.193 164 E C 1.924 178.503 176.600 -0.036 0.000 0.988 164 E CA 1.466 57.863 56.400 -0.006 0.000 0.804 164 E CB -0.105 29.611 29.700 0.028 0.000 0.745 164 E HN 0.656 nan 8.360 nan 0.000 0.458 165 K N -0.409 119.985 120.400 -0.009 0.000 2.063 165 K HA -0.167 4.154 4.320 0.003 0.000 0.208 165 K C 2.257 178.772 176.600 -0.141 0.000 1.048 165 K CA 1.460 57.716 56.287 -0.052 0.000 0.928 165 K CB -0.276 32.205 32.500 -0.032 0.000 0.713 165 K HN 0.363 nan 8.250 nan 0.000 0.442 166 H N 0.541 119.452 119.070 -0.265 0.000 2.357 166 H HA -0.017 4.541 4.556 0.003 0.000 0.301 166 H C 2.295 177.374 175.328 -0.415 0.000 1.082 166 H CA 1.262 57.053 56.048 -0.429 0.000 1.342 166 H CB -0.023 29.189 29.762 -0.915 0.000 1.389 166 H HN 0.135 nan 8.280 nan 0.000 0.511 167 I N 0.939 121.323 120.570 -0.309 0.000 2.264 167 I HA -0.273 3.899 4.170 0.003 0.000 0.248 167 I C 2.117 178.210 176.117 -0.041 0.000 1.111 167 I CA 1.495 62.734 61.300 -0.103 0.000 1.382 167 I CB -0.073 37.909 38.000 -0.031 0.000 1.060 167 I HN 0.195 nan 8.210 nan 0.000 0.418 168 K N -0.093 120.272 120.400 -0.058 0.000 2.242 168 K HA 0.099 4.420 4.320 0.003 0.000 0.200 168 K C 1.725 178.298 176.600 -0.045 0.000 1.050 168 K CA 0.971 57.236 56.287 -0.037 0.000 0.981 168 K CB 0.109 32.591 32.500 -0.030 0.000 0.795 168 K HN 0.344 nan 8.250 nan 0.000 0.477 169 G N 0.537 109.290 108.800 -0.078 0.000 3.228 169 G HA2 0.046 4.008 3.960 0.003 0.000 0.245 169 G HA3 0.046 4.008 3.960 0.003 0.000 0.245 169 G C 0.202 175.051 174.900 -0.085 0.000 1.051 169 G CA -0.340 44.712 45.100 -0.080 0.000 0.809 169 G HN -0.082 nan 8.290 nan 0.000 0.531 170 R N 1.145 121.598 120.500 -0.077 0.000 2.490 170 R HA 0.457 4.798 4.340 0.003 0.000 0.280 170 R C -0.507 175.798 176.300 0.007 0.000 1.077 170 R CA 0.306 56.387 56.100 -0.032 0.000 1.065 170 R CB 0.795 31.123 30.300 0.047 0.000 1.003 170 R HN 0.095 nan 8.270 nan 0.000 0.470 171 K N 2.230 122.639 120.400 0.015 0.000 2.581 171 K HA 0.204 4.525 4.320 0.003 0.000 0.249 171 K C -0.794 175.824 176.600 0.030 0.000 0.966 171 K CA -0.919 55.380 56.287 0.020 0.000 0.811 171 K CB 2.513 35.017 32.500 0.006 0.000 1.223 171 K HN 0.244 nan 8.250 nan 0.000 0.438 172 R N 3.752 124.273 120.500 0.035 0.000 2.491 172 R HA 0.351 4.693 4.340 0.003 0.000 0.283 172 R C -0.159 176.156 176.300 0.025 0.000 1.072 172 R CA 0.094 56.216 56.100 0.036 0.000 1.048 172 R CB 0.142 30.463 30.300 0.035 0.000 0.983 172 R HN 0.682 nan 8.270 nan 0.000 0.450 173 I N 0.000 120.585 120.570 0.025 0.000 2.984 173 I HA 0.000 4.172 4.170 0.003 0.000 0.288 173 I CA 0.000 61.311 61.300 0.019 0.000 1.566 173 I CB 0.000 38.010 38.000 0.016 0.000 1.214 173 I HN 0.000 nan 8.210 nan 0.000 0.494