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 2br4_1_F DATA FIRST_RESID 2 DATA SEQUENCE NDYSRQNFLD LNLFRGLGED PAYHPPVLTD RPRDWPLDRW AEAPRDLGYS DATA SEQUENCE DFSPYQWRGL RMLKDPDTQA VYHDMLWELR PRTIVELGVY NGGSLAWFRD DATA SEQUENCE LTKIMGIDCQ VIGIDRDLSR CQIPASDMEN ITLHQGDCSD LTTFEHLREM DATA SEQUENCE AHPLIFIDDA HANTFNIMKW AVDHLLEEGD YFIIEDMIPY WYRYAPQLFS DATA SEQUENCE EYLGAFRDVL SMDMLYANAS SQLDRGVLRR V 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.413 175.510 -0.161 0.000 1.280 2 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 2 N CB 0.000 38.437 38.487 -0.084 0.000 1.341 3 D N -0.563 119.836 120.400 -0.002 0.000 2.311 3 D HA -0.153 4.488 4.640 0.001 0.000 0.212 3 D C 1.861 178.166 176.300 0.010 0.000 0.972 3 D CA 1.014 55.008 54.000 -0.011 0.000 0.887 3 D CB -0.020 40.809 40.800 0.050 0.000 0.915 3 D HN 0.670 nan 8.370 nan 0.000 0.497 4 Y N 0.422 120.803 120.300 0.135 0.000 2.274 4 Y HA -0.162 4.388 4.550 0.001 0.000 0.290 4 Y C 2.170 178.194 175.900 0.206 0.000 1.145 4 Y CA 1.235 59.500 58.100 0.274 0.000 1.203 4 Y CB -1.077 37.526 38.460 0.239 0.000 0.984 4 Y HN -0.030 nan 8.280 nan 0.000 0.533 5 S N 0.423 115.752 115.700 -0.618 0.000 2.428 5 S HA -0.086 4.385 4.470 0.001 0.000 0.230 5 S C 1.830 176.335 174.600 -0.157 0.000 1.014 5 S CA 0.725 58.698 58.200 -0.379 0.000 0.957 5 S CB -0.397 62.482 63.200 -0.535 0.000 0.784 5 S HN 0.579 nan 8.310 nan 0.000 0.499 6 R N 1.379 121.782 120.500 -0.162 0.000 2.093 6 R HA 0.130 4.470 4.340 0.001 0.000 0.224 6 R C 0.727 176.939 176.300 -0.147 0.000 1.101 6 R CA 0.725 56.750 56.100 -0.126 0.000 0.979 6 R CB -0.088 30.144 30.300 -0.113 0.000 0.877 6 R HN 0.638 nan 8.270 nan 0.000 0.441 7 Q N 0.996 120.655 119.800 -0.236 0.000 2.260 7 Q HA 0.163 4.504 4.340 0.001 0.000 0.242 7 Q C -0.793 174.955 176.000 -0.420 0.000 0.932 7 Q CA -0.523 55.036 55.803 -0.406 0.000 0.891 7 Q CB 1.024 29.332 28.738 -0.716 0.000 1.222 7 Q HN -0.033 nan 8.270 nan 0.000 0.453 8 N N 0.676 119.181 118.700 -0.324 0.000 2.419 8 N HA 0.279 5.020 4.740 0.001 0.000 0.277 8 N C -1.680 173.684 175.510 -0.244 0.000 1.006 8 N CA -0.369 52.570 53.050 -0.185 0.000 0.923 8 N CB 0.568 39.019 38.487 -0.060 0.000 1.140 8 N HN 0.318 nan 8.380 nan 0.000 0.488 9 F N 3.574 123.551 119.950 0.045 0.000 2.411 9 F HA 0.344 4.871 4.527 0.001 0.000 0.350 9 F C 0.394 176.221 175.800 0.045 0.000 1.114 9 F CA -0.854 57.178 58.000 0.052 0.000 1.135 9 F CB 0.726 39.757 39.000 0.052 0.000 1.120 9 F HN 0.204 nan 8.300 nan 0.000 0.495 10 L N 2.405 123.753 121.223 0.208 0.000 2.467 10 L HA 0.103 4.443 4.340 0.001 0.000 0.270 10 L C 0.373 177.309 176.870 0.110 0.000 1.205 10 L CA -0.240 54.681 54.840 0.134 0.000 0.828 10 L CB 0.218 42.371 42.059 0.157 0.000 1.101 10 L HN 0.503 nan 8.230 nan 0.000 0.479 11 D N 1.569 121.973 120.400 0.006 0.000 2.336 11 D HA 0.096 4.737 4.640 0.001 0.000 0.249 11 D C 0.616 176.846 176.300 -0.116 0.000 1.213 11 D CA -0.309 53.671 54.000 -0.033 0.000 0.870 11 D CB 1.355 42.122 40.800 -0.056 0.000 1.076 11 D HN 0.252 nan 8.370 nan 0.000 0.483 12 L N 4.061 125.274 121.223 -0.017 0.000 2.456 12 L HA -0.019 4.322 4.340 0.001 0.000 0.224 12 L C 1.777 178.619 176.870 -0.047 0.000 1.148 12 L CA 0.906 55.776 54.840 0.050 0.000 0.825 12 L CB -0.989 41.155 42.059 0.142 0.000 0.937 12 L HN 0.483 nan 8.230 nan 0.000 0.450 13 N N -0.707 117.940 118.700 -0.089 0.000 2.364 13 N HA -0.164 4.577 4.740 0.001 0.000 0.183 13 N C 1.777 177.197 175.510 -0.150 0.000 1.022 13 N CA 0.443 53.441 53.050 -0.087 0.000 0.883 13 N CB -0.088 38.361 38.487 -0.063 0.000 0.965 13 N HN 0.333 nan 8.380 nan 0.000 0.438 14 L N -0.255 120.775 121.223 -0.322 0.000 2.127 14 L HA -0.157 4.184 4.340 0.001 0.000 0.211 14 L C 0.985 177.649 176.870 -0.343 0.000 1.089 14 L CA 1.263 55.850 54.840 -0.421 0.000 0.757 14 L CB -0.338 41.308 42.059 -0.689 0.000 0.899 14 L HN 0.241 nan 8.230 nan 0.000 0.434 15 F N -1.415 118.551 119.950 0.026 0.000 2.732 15 F HA 0.130 4.657 4.527 0.001 0.000 0.303 15 F C 1.282 177.070 175.800 -0.020 0.000 1.110 15 F CA -0.653 57.360 58.000 0.021 0.000 1.355 15 F CB -0.068 38.947 39.000 0.026 0.000 1.081 15 F HN -0.140 nan 8.300 nan 0.000 0.565 16 R N 1.375 121.917 120.500 0.070 0.000 2.480 16 R HA 0.027 4.368 4.340 0.001 0.000 0.303 16 R C 1.164 177.486 176.300 0.036 0.000 0.985 16 R CA 0.866 56.976 56.100 0.018 0.000 1.051 16 R CB -0.046 30.249 30.300 -0.009 0.000 0.935 16 R HN 0.553 nan 8.270 nan 0.000 0.410 17 G N 3.467 112.288 108.800 0.035 0.000 2.187 17 G HA2 -0.278 3.683 3.960 0.001 0.000 0.261 17 G HA3 -0.278 3.683 3.960 0.001 0.000 0.261 17 G C 0.489 175.543 174.900 0.256 0.000 1.000 17 G CA 0.771 45.968 45.100 0.161 0.000 0.718 17 G HN 0.603 nan 8.290 nan 0.000 0.519 18 L N -1.658 119.713 121.223 0.246 0.000 2.658 18 L HA 0.619 4.959 4.340 0.001 0.000 0.201 18 L C 1.412 178.480 176.870 0.330 0.000 1.050 18 L CA 0.530 55.413 54.840 0.070 0.000 0.893 18 L CB 0.202 42.147 42.059 -0.191 0.000 1.503 18 L HN 1.223 nan 8.230 nan 0.000 0.485 19 G N 0.349 109.360 108.800 0.351 0.000 2.479 19 G HA2 -0.137 3.824 3.960 0.001 0.000 0.686 19 G HA3 -0.137 3.824 3.960 0.001 0.000 0.686 19 G C -0.205 174.749 174.900 0.091 0.000 1.295 19 G CA -0.223 45.054 45.100 0.294 0.000 0.922 19 G HN 0.111 nan 8.290 nan 0.000 0.582 20 E N -0.596 119.501 120.200 -0.171 0.000 2.152 20 E HA 0.019 4.369 4.350 0.001 0.000 0.192 20 E C 0.222 176.729 176.600 -0.155 0.000 0.983 20 E CA 1.050 57.120 56.400 -0.549 0.000 0.818 20 E CB 0.257 29.674 29.700 -0.471 0.000 0.758 20 E HN 0.372 nan 8.360 nan 0.000 0.467 21 D N -1.211 119.200 120.400 0.018 0.000 2.696 21 D HA 0.135 4.776 4.640 0.001 0.000 0.251 21 D C -2.101 174.220 176.300 0.035 0.000 1.188 21 D CA -2.338 51.679 54.000 0.030 0.000 0.876 21 D CB 1.775 42.578 40.800 0.005 0.000 1.334 21 D HN -0.293 nan 8.370 nan 0.000 0.540 22 P HA -0.025 nan 4.420 nan 0.000 0.216 22 P C -0.113 177.054 177.300 -0.222 0.000 1.150 22 P CA 0.726 63.626 63.100 -0.333 0.000 0.843 22 P CB 0.154 31.581 31.700 -0.455 0.000 0.787 23 A N -0.719 121.973 122.820 -0.213 0.000 2.445 23 A HA 0.100 4.420 4.320 0.001 0.000 0.242 23 A C -0.374 177.006 177.584 -0.340 0.000 1.075 23 A CA -0.187 51.699 52.037 -0.252 0.000 0.777 23 A CB -0.710 18.119 19.000 -0.284 0.000 1.013 23 A HN 0.126 nan 8.150 nan 0.000 0.493 24 Y N 1.703 121.823 120.300 -0.299 0.000 2.377 24 Y HA 0.357 4.908 4.550 0.001 0.000 0.330 24 Y C -0.018 175.728 175.900 -0.257 0.000 1.108 24 Y CA 0.412 58.377 58.100 -0.224 0.000 1.308 24 Y CB 0.229 38.628 38.460 -0.103 0.000 1.216 24 Y HN 0.689 nan 8.280 nan 0.000 0.518 25 H N 6.740 125.337 119.070 -0.789 0.000 2.906 25 H HA 0.308 4.864 4.556 0.001 0.000 0.324 25 H C -2.350 172.418 175.328 -0.933 0.000 0.973 25 H CA -2.382 53.251 56.048 -0.691 0.000 1.321 25 H CB 1.001 30.567 29.762 -0.328 0.000 1.535 25 H HN 0.568 nan 8.280 nan 0.000 0.518 26 P HA -0.009 nan 4.420 nan 0.000 0.262 26 P C -2.308 174.791 177.300 -0.336 0.000 1.182 26 P CA -0.877 61.935 63.100 -0.481 0.000 0.761 26 P CB 0.018 31.593 31.700 -0.208 0.000 0.795 27 P HA -0.031 nan 4.420 nan 0.000 0.266 27 P C -0.770 176.320 177.300 -0.351 0.000 1.186 27 P CA 0.394 63.170 63.100 -0.541 0.000 0.767 27 P CB 0.265 31.186 31.700 -1.297 0.000 0.820 28 V N 4.070 123.845 119.914 -0.232 0.000 2.378 28 V HA 0.133 4.254 4.120 0.001 0.000 0.288 28 V C 0.079 176.173 176.094 -0.000 0.000 1.016 28 V CA -0.967 61.273 62.300 -0.100 0.000 0.840 28 V CB 1.342 33.118 31.823 -0.078 0.000 0.994 28 V HN 0.335 nan 8.190 nan 0.000 0.431 29 L N 5.518 126.768 121.223 0.045 0.000 2.562 29 L HA 0.156 4.496 4.340 0.001 0.000 0.271 29 L C 1.643 178.556 176.870 0.070 0.000 1.167 29 L CA 0.946 55.851 54.840 0.108 0.000 0.917 29 L CB 0.630 42.752 42.059 0.106 0.000 1.187 29 L HN 0.955 nan 8.230 nan 0.000 0.482 30 T N -1.790 112.809 114.554 0.075 0.000 3.031 30 T HA 0.013 4.364 4.350 0.001 0.000 0.254 30 T C 0.690 175.417 174.700 0.045 0.000 1.060 30 T CA 0.568 62.697 62.100 0.049 0.000 1.135 30 T CB 0.121 69.016 68.868 0.045 0.000 0.896 30 T HN 0.543 nan 8.240 nan 0.000 0.472 31 D N 1.015 121.447 120.400 0.054 0.000 2.599 31 D HA 0.156 4.797 4.640 0.001 0.000 0.249 31 D C 0.423 176.778 176.300 0.092 0.000 1.313 31 D CA -0.706 53.328 54.000 0.056 0.000 0.815 31 D CB 0.080 40.904 40.800 0.039 0.000 1.077 31 D HN 0.651 nan 8.370 nan 0.000 0.492 32 R N -0.602 119.965 120.500 0.112 0.000 2.710 32 R HA 0.605 4.945 4.340 0.001 0.000 0.270 32 R C -3.223 173.175 176.300 0.164 0.000 1.021 32 R CA -1.331 54.884 56.100 0.192 0.000 0.889 32 R CB 0.585 31.014 30.300 0.214 0.000 1.243 32 R HN -0.220 nan 8.270 nan 0.000 0.464 33 P HA 0.199 nan 4.420 nan 0.000 0.277 33 P C -0.249 177.151 177.300 0.167 0.000 1.240 33 P CA -0.604 62.571 63.100 0.125 0.000 0.798 33 P CB 1.556 33.292 31.700 0.059 0.000 0.979 34 R N 0.733 121.301 120.500 0.114 0.000 2.096 34 R HA -0.049 4.291 4.340 0.001 0.000 0.235 34 R C -0.064 176.322 176.300 0.143 0.000 1.127 34 R CA 1.143 57.312 56.100 0.116 0.000 0.968 34 R CB 0.035 30.381 30.300 0.076 0.000 0.861 34 R HN 0.521 nan 8.270 nan 0.000 0.440 35 D N -0.240 120.234 120.400 0.124 0.000 2.274 35 D HA 0.040 4.680 4.640 0.001 0.000 0.239 35 D C -1.175 175.225 176.300 0.166 0.000 1.104 35 D CA -0.079 54.000 54.000 0.131 0.000 0.840 35 D CB 0.804 41.645 40.800 0.067 0.000 1.100 35 D HN 0.229 nan 8.370 nan 0.000 0.477 36 W N 5.125 126.448 121.300 0.037 0.000 2.429 36 W HA 0.256 4.917 4.660 0.001 0.000 0.314 36 W C -2.277 174.277 176.519 0.059 0.000 1.062 36 W CA -1.918 55.449 57.345 0.037 0.000 1.211 36 W CB 1.506 30.980 29.460 0.025 0.000 1.305 36 W HN 0.204 nan 8.180 nan 0.000 0.476 37 P HA -0.008 nan 4.420 nan 0.000 0.271 37 P C 0.487 177.884 177.300 0.162 0.000 1.216 37 P CA -0.163 62.906 63.100 -0.051 0.000 0.771 37 P CB 1.518 33.107 31.700 -0.185 0.000 0.864 38 L N 2.519 123.851 121.223 0.182 0.000 2.240 38 L HA -0.095 4.245 4.340 0.001 0.000 0.211 38 L C 2.034 179.042 176.870 0.229 0.000 1.106 38 L CA 1.626 56.620 54.840 0.255 0.000 0.793 38 L CB -1.113 41.035 42.059 0.149 0.000 0.927 38 L HN 0.487 nan 8.230 nan 0.000 0.446 39 D N -0.800 119.684 120.400 0.139 0.000 2.310 39 D HA -0.221 4.419 4.640 0.001 0.000 0.212 39 D C 1.358 177.756 176.300 0.164 0.000 0.965 39 D CA 0.737 54.808 54.000 0.118 0.000 0.879 39 D CB -0.072 40.764 40.800 0.059 0.000 0.921 39 D HN 0.247 nan 8.370 nan 0.000 0.510 40 R N -0.881 119.745 120.500 0.211 0.000 2.700 40 R HA 0.171 4.511 4.340 0.001 0.000 0.377 40 R C 0.688 177.301 176.300 0.521 0.000 1.130 40 R CA -0.494 55.777 56.100 0.286 0.000 1.055 40 R CB -0.431 29.967 30.300 0.163 0.000 1.387 40 R HN 0.155 nan 8.270 nan 0.000 0.580 41 W N 0.738 122.197 121.300 0.264 0.000 2.338 41 W HA -0.211 4.450 4.660 0.001 0.000 0.304 41 W C 1.690 178.268 176.519 0.098 0.000 1.212 41 W CA 2.004 59.476 57.345 0.211 0.000 1.264 41 W CB 0.057 29.588 29.460 0.118 0.000 1.142 41 W HN 0.211 nan 8.180 nan 0.000 0.512 42 A N 0.073 123.040 122.820 0.244 0.000 2.067 42 A HA -0.154 4.167 4.320 0.001 0.000 0.219 42 A C 1.722 179.208 177.584 -0.162 0.000 1.158 42 A CA 1.646 53.657 52.037 -0.044 0.000 0.661 42 A CB -0.620 18.501 19.000 0.202 0.000 0.801 42 A HN 0.541 nan 8.150 nan 0.000 0.452 43 E N 0.091 120.284 120.200 -0.011 0.000 2.435 43 E HA 0.218 4.569 4.350 0.001 0.000 0.195 43 E C 0.816 177.314 176.600 -0.170 0.000 1.029 43 E CA 0.116 56.533 56.400 0.027 0.000 0.865 43 E CB -0.097 29.748 29.700 0.241 0.000 0.833 43 E HN 0.586 nan 8.360 nan 0.000 0.510 44 A N 3.551 126.032 122.820 -0.565 0.000 2.511 44 A HA 0.154 4.474 4.320 0.001 0.000 0.242 44 A C -1.989 175.101 177.584 -0.825 0.000 1.069 44 A CA -1.118 50.113 52.037 -1.344 0.000 0.763 44 A CB -0.236 17.765 19.000 -1.664 0.000 1.001 44 A HN -0.053 nan 8.150 nan 0.000 0.498 45 P HA 0.148 nan 4.420 nan 0.000 0.269 45 P C 0.073 177.142 177.300 -0.385 0.000 1.215 45 P CA -0.096 62.753 63.100 -0.419 0.000 0.780 45 P CB 0.592 32.106 31.700 -0.310 0.000 0.898 46 R N 0.426 120.760 120.500 -0.276 0.000 2.307 46 R HA 0.083 4.423 4.340 0.001 0.000 0.200 46 R C 0.709 176.900 176.300 -0.182 0.000 0.893 46 R CA 0.100 56.058 56.100 -0.236 0.000 1.042 46 R CB -0.110 30.069 30.300 -0.203 0.000 1.059 46 R HN 0.632 nan 8.270 nan 0.000 0.530 47 D N 0.854 121.152 120.400 -0.169 0.000 2.384 47 D HA -0.073 4.567 4.640 0.001 0.000 0.244 47 D C 1.290 177.476 176.300 -0.190 0.000 1.251 47 D CA -0.479 53.428 54.000 -0.154 0.000 0.961 47 D CB 1.152 41.874 40.800 -0.129 0.000 1.116 47 D HN -0.215 nan 8.370 nan 0.000 0.484 48 L N 0.521 121.606 121.223 -0.231 0.000 2.012 48 L HA 0.006 4.346 4.340 0.001 0.000 0.210 48 L C 1.943 178.544 176.870 -0.448 0.000 1.073 48 L CA 2.835 57.450 54.840 -0.375 0.000 0.748 48 L CB -1.186 40.580 42.059 -0.489 0.000 0.891 48 L HN 0.961 nan 8.230 nan 0.000 0.431 49 G N -3.273 105.333 108.800 -0.323 0.000 2.179 49 G HA2 -0.258 3.703 3.960 0.001 0.000 0.220 49 G HA3 -0.258 3.703 3.960 0.001 0.000 0.220 49 G C 0.060 174.952 174.900 -0.013 0.000 0.990 49 G CA 0.246 45.260 45.100 -0.144 0.000 0.646 49 G HN 0.747 nan 8.290 nan 0.000 0.517 50 Y N -1.986 118.301 120.300 -0.021 0.000 2.779 50 Y HA 0.767 5.318 4.550 0.001 0.000 0.340 50 Y C -0.010 175.883 175.900 -0.010 0.000 1.252 50 Y CA -1.088 57.003 58.100 -0.015 0.000 1.072 50 Y CB 0.409 38.858 38.460 -0.019 0.000 1.343 50 Y HN 0.605 nan 8.280 nan 0.000 0.450 51 S N 1.347 117.209 115.700 0.270 0.000 2.515 51 S HA 0.084 4.554 4.470 0.001 0.000 0.285 51 S C 0.424 175.146 174.600 0.204 0.000 1.265 51 S CA 0.147 58.455 58.200 0.180 0.000 1.079 51 S CB -0.183 63.120 63.200 0.172 0.000 0.877 51 S HN 0.769 nan 8.310 nan 0.000 0.493 52 D N 5.110 125.565 120.400 0.092 0.000 2.325 52 D HA -0.061 4.579 4.640 0.001 0.000 0.234 52 D C 1.012 177.362 176.300 0.084 0.000 1.122 52 D CA -0.140 53.887 54.000 0.045 0.000 0.850 52 D CB -0.559 40.239 40.800 -0.004 0.000 0.921 52 D HN 0.640 nan 8.370 nan 0.000 0.513 53 F N 1.166 121.125 119.950 0.015 0.000 1.997 53 F HA -0.118 4.409 4.527 0.001 0.000 0.296 53 F C 0.948 176.761 175.800 0.021 0.000 1.160 53 F CA 1.402 59.416 58.000 0.022 0.000 1.176 53 F CB 0.069 39.085 39.000 0.026 0.000 0.964 53 F HN 0.051 nan 8.300 nan 0.000 0.484 54 S N 0.912 116.132 115.700 -0.801 0.000 2.440 54 S HA 0.356 4.827 4.470 0.001 0.000 0.142 54 S C -2.229 172.124 174.600 -0.413 0.000 1.578 54 S CA -0.928 56.793 58.200 -0.798 0.000 1.260 54 S CB 0.547 62.943 63.200 -1.339 0.000 1.407 54 S HN 0.278 nan 8.310 nan 0.000 0.392 55 P HA 0.282 nan 4.420 nan 0.000 0.263 55 P C -0.651 176.453 177.300 -0.326 0.000 1.448 55 P CA -0.179 62.729 63.100 -0.319 0.000 0.983 55 P CB -0.344 31.197 31.700 -0.265 0.000 1.481 56 Y N 1.128 121.416 120.300 -0.020 0.000 2.376 56 Y HA 0.491 5.041 4.550 0.001 0.000 0.325 56 Y C 1.132 176.966 175.900 -0.110 0.000 1.199 56 Y CA -0.588 57.477 58.100 -0.059 0.000 1.206 56 Y CB 1.394 39.789 38.460 -0.108 0.000 1.229 56 Y HN -0.043 nan 8.280 nan 0.000 0.480 57 Q N 0.527 120.328 119.800 0.002 0.000 2.590 57 Q HA 0.416 4.756 4.340 0.001 0.000 0.295 57 Q C -2.024 173.983 176.000 0.011 0.000 0.973 57 Q CA -1.072 54.621 55.803 -0.183 0.000 0.768 57 Q CB 2.585 30.855 28.738 -0.781 0.000 1.479 57 Q HN 0.801 nan 8.270 nan 0.000 0.419 58 W N 2.305 123.466 121.300 -0.231 0.000 2.728 58 W HA 0.373 5.033 4.660 0.000 0.000 0.324 58 W C -0.743 175.715 176.519 -0.101 0.000 1.012 58 W CA -0.573 56.701 57.345 -0.118 0.000 1.279 58 W CB 1.131 30.568 29.460 -0.038 0.000 1.289 58 W HN 0.906 nan 8.180 nan 0.000 0.418 59 R N 3.264 123.443 120.500 -0.535 0.000 3.422 59 R HA -0.205 4.135 4.340 0.001 0.000 0.267 59 R C 0.827 177.003 176.300 -0.207 0.000 1.074 59 R CA 1.305 57.162 56.100 -0.404 0.000 0.718 59 R CB -1.988 28.074 30.300 -0.396 0.000 1.157 59 R HN 1.129 nan 8.270 nan 0.000 0.440 60 G N -0.724 107.934 108.800 -0.237 0.000 2.162 60 G HA2 -0.324 3.637 3.960 0.001 0.000 0.260 60 G HA3 -0.324 3.637 3.960 0.001 0.000 0.260 60 G C 0.120 174.960 174.900 -0.099 0.000 0.976 60 G CA 0.499 45.509 45.100 -0.150 0.000 0.655 60 G HN 0.310 nan 8.290 nan 0.000 0.533 61 L N 0.180 121.327 121.223 -0.126 0.000 2.334 61 L HA 0.595 4.935 4.340 0.001 0.000 0.276 61 L C 1.080 177.907 176.870 -0.071 0.000 1.014 61 L CA -1.254 53.563 54.840 -0.037 0.000 0.815 61 L CB 1.396 43.471 42.059 0.027 0.000 1.268 61 L HN 0.042 nan 8.230 nan 0.000 0.428 62 R N 2.617 123.124 120.500 0.012 0.000 2.679 62 R HA 0.336 4.676 4.340 0.001 0.000 0.268 62 R C -0.635 175.686 176.300 0.034 0.000 1.044 62 R CA 0.153 56.282 56.100 0.048 0.000 1.105 62 R CB 0.514 30.892 30.300 0.131 0.000 0.989 62 R HN 0.470 nan 8.270 nan 0.000 0.447 63 M N 4.030 123.636 119.600 0.010 0.000 2.142 63 M HA 0.180 4.660 4.480 0.001 0.000 0.299 63 M C 0.343 176.619 176.300 -0.041 0.000 0.960 63 M CA -0.351 54.916 55.300 -0.056 0.000 0.920 63 M CB 1.937 34.439 32.600 -0.164 0.000 1.541 63 M HN 0.538 nan 8.290 nan 0.000 0.429 64 L N 1.727 122.929 121.223 -0.036 0.000 2.627 64 L HA 0.096 4.436 4.340 0.001 0.000 0.233 64 L C 0.445 177.268 176.870 -0.079 0.000 1.144 64 L CA 0.566 55.380 54.840 -0.044 0.000 0.892 64 L CB -0.480 41.568 42.059 -0.018 0.000 1.039 64 L HN 0.517 nan 8.230 nan 0.000 0.442 65 K N 1.768 122.062 120.400 -0.176 0.000 2.253 65 K HA 0.190 4.511 4.320 0.001 0.000 0.277 65 K C -0.429 175.961 176.600 -0.351 0.000 1.053 65 K CA -0.568 55.568 56.287 -0.251 0.000 0.892 65 K CB 1.224 33.488 32.500 -0.393 0.000 1.102 65 K HN 0.022 nan 8.250 nan 0.000 0.469 66 D N 2.647 122.863 120.400 -0.306 0.000 2.358 66 D HA 0.088 4.728 4.640 0.001 0.000 0.244 66 D C -1.902 174.059 176.300 -0.565 0.000 1.163 66 D CA -1.890 51.775 54.000 -0.559 0.000 0.945 66 D CB 0.536 41.158 40.800 -0.296 0.000 1.152 66 D HN 0.064 nan 8.370 nan 0.000 0.451 67 P HA -0.141 nan 4.420 nan 0.000 0.216 67 P C 0.618 177.770 177.300 -0.247 0.000 1.150 67 P CA 1.171 64.017 63.100 -0.424 0.000 0.843 67 P CB 0.101 31.585 31.700 -0.360 0.000 0.787 68 D N -1.491 118.787 120.400 -0.204 0.000 2.178 68 D HA -0.088 4.552 4.640 0.001 0.000 0.202 68 D C 1.729 177.958 176.300 -0.119 0.000 0.974 68 D CA 1.336 55.261 54.000 -0.124 0.000 0.841 68 D CB -0.597 40.147 40.800 -0.093 0.000 0.953 68 D HN 0.184 nan 8.370 nan 0.000 0.478 69 T N 1.092 115.556 114.554 -0.151 0.000 2.812 69 T HA -0.119 4.231 4.350 0.001 0.000 0.264 69 T C 2.017 176.670 174.700 -0.077 0.000 1.042 69 T CA 0.843 62.860 62.100 -0.138 0.000 1.140 69 T CB -0.092 68.706 68.868 -0.116 0.000 0.870 69 T HN 0.195 nan 8.240 nan 0.000 0.445 70 Q N 0.587 120.289 119.800 -0.164 0.000 2.096 70 Q HA -0.066 4.274 4.340 0.001 0.000 0.204 70 Q C 2.650 178.760 176.000 0.184 0.000 0.982 70 Q CA 1.512 57.259 55.803 -0.094 0.000 0.850 70 Q CB -0.282 28.251 28.738 -0.343 0.000 0.901 70 Q HN 0.556 nan 8.270 nan 0.000 0.422 71 A N 0.014 122.858 122.820 0.041 0.000 1.897 71 A HA -0.103 4.217 4.320 0.001 0.000 0.215 71 A C 2.299 179.924 177.584 0.068 0.000 1.181 71 A CA 1.025 53.091 52.037 0.048 0.000 0.620 71 A CB -0.565 18.420 19.000 -0.025 0.000 0.821 71 A HN 0.205 nan 8.150 nan 0.000 0.443 72 V N -1.370 118.536 119.914 -0.013 0.000 2.287 72 V HA -0.315 3.805 4.120 0.001 0.000 0.248 72 V C 2.334 178.309 176.094 -0.197 0.000 1.053 72 V CA 2.095 64.317 62.300 -0.130 0.000 1.027 72 V CB -1.008 30.673 31.823 -0.237 0.000 0.646 72 V HN 0.706 nan 8.190 nan 0.000 0.447 73 Y N -1.006 119.296 120.300 0.003 0.000 2.352 73 Y HA -0.201 4.350 4.550 0.001 0.000 0.292 73 Y C 2.699 178.621 175.900 0.037 0.000 1.136 73 Y CA 1.519 59.650 58.100 0.052 0.000 1.227 73 Y CB -0.200 38.462 38.460 0.337 0.000 0.991 73 Y HN 0.365 nan 8.280 nan 0.000 0.545 74 H N 0.775 119.941 119.070 0.160 0.000 2.293 74 H HA -0.170 4.386 4.556 0.001 0.000 0.300 74 H C 1.278 176.647 175.328 0.068 0.000 1.082 74 H CA 2.092 58.175 56.048 0.058 0.000 1.308 74 H CB -0.162 29.626 29.762 0.045 0.000 1.375 74 H HN 0.290 nan 8.280 nan 0.000 0.495 75 D N 0.426 120.997 120.400 0.284 0.000 2.144 75 D HA -0.159 4.481 4.640 0.001 0.000 0.199 75 D C 2.469 178.852 176.300 0.139 0.000 0.984 75 D CA 0.979 55.147 54.000 0.280 0.000 0.834 75 D CB -0.371 40.602 40.800 0.288 0.000 0.955 75 D HN 0.430 nan 8.370 nan 0.000 0.465 76 M N -0.263 119.211 119.600 -0.210 0.000 2.200 76 M HA -0.128 4.353 4.480 0.001 0.000 0.265 76 M C 1.415 177.656 176.300 -0.098 0.000 1.066 76 M CA 0.884 55.986 55.300 -0.329 0.000 1.127 76 M CB 0.157 32.342 32.600 -0.691 0.000 1.379 76 M HN -0.050 nan 8.290 nan 0.000 0.420 77 L N -0.442 120.746 121.223 -0.057 0.000 2.156 77 L HA -0.181 4.159 4.340 0.001 0.000 0.208 77 L C 2.138 179.000 176.870 -0.012 0.000 1.095 77 L CA 1.624 56.427 54.840 -0.061 0.000 0.770 77 L CB -1.268 40.727 42.059 -0.107 0.000 0.914 77 L HN 0.581 nan 8.230 nan 0.000 0.439 78 W N 0.319 121.522 121.300 -0.162 0.000 2.476 78 W HA -0.130 4.530 4.660 0.000 0.000 0.281 78 W C 2.147 178.659 176.519 -0.011 0.000 1.230 78 W CA 1.293 58.572 57.345 -0.109 0.000 1.287 78 W CB 0.314 29.715 29.460 -0.098 0.000 1.108 78 W HN 0.338 nan 8.180 nan 0.000 0.567 79 E N 0.417 120.658 120.200 0.068 0.000 2.060 79 E HA -0.174 4.177 4.350 0.001 0.000 0.189 79 E C 2.422 179.012 176.600 -0.017 0.000 0.974 79 E CA 0.730 57.150 56.400 0.035 0.000 0.808 79 E CB -0.444 29.380 29.700 0.205 0.000 0.768 79 E HN 0.185 nan 8.360 nan 0.000 0.453 80 L N 0.498 121.733 121.223 0.019 0.000 2.162 80 L HA 0.061 4.402 4.340 0.001 0.000 0.205 80 L C 0.293 177.146 176.870 -0.029 0.000 1.086 80 L CA 0.632 55.496 54.840 0.039 0.000 0.778 80 L CB 0.049 42.156 42.059 0.079 0.000 0.928 80 L HN 0.173 nan 8.230 nan 0.000 0.446 81 R N 0.171 120.618 120.500 -0.087 0.000 3.079 81 R HA -0.119 4.222 4.340 0.001 0.000 0.254 81 R C -2.309 173.951 176.300 -0.067 0.000 0.900 81 R CA -0.071 55.962 56.100 -0.111 0.000 0.641 81 R CB -1.664 28.542 30.300 -0.157 0.000 1.307 81 R HN 0.317 nan 8.270 nan 0.000 0.477 82 P HA 0.055 nan 4.420 nan 0.000 0.276 82 P C 0.133 177.394 177.300 -0.066 0.000 1.230 82 P CA -0.219 62.851 63.100 -0.051 0.000 0.776 82 P CB 0.786 32.437 31.700 -0.082 0.000 0.888 83 R N 0.826 121.296 120.500 -0.050 0.000 2.297 83 R HA 0.159 4.499 4.340 0.001 0.000 0.197 83 R C 0.123 176.376 176.300 -0.079 0.000 0.943 83 R CA 0.678 56.744 56.100 -0.055 0.000 1.038 83 R CB 0.104 30.386 30.300 -0.031 0.000 0.957 83 R HN 0.524 nan 8.270 nan 0.000 0.484 84 T N 0.427 114.921 114.554 -0.100 0.000 2.956 84 T HA 0.517 4.868 4.350 0.001 0.000 0.312 84 T C -0.583 174.027 174.700 -0.150 0.000 1.151 84 T CA -0.456 61.574 62.100 -0.117 0.000 1.024 84 T CB 2.341 71.137 68.868 -0.120 0.000 1.140 84 T HN -0.088 nan 8.240 nan 0.000 0.473 85 I N 2.392 122.843 120.570 -0.198 0.000 2.503 85 I HA 0.346 4.516 4.170 0.001 0.000 0.282 85 I C -0.612 175.333 176.117 -0.288 0.000 1.059 85 I CA -0.920 60.188 61.300 -0.320 0.000 1.081 85 I CB 1.808 39.473 38.000 -0.558 0.000 1.210 85 I HN 0.320 nan 8.210 nan 0.000 0.450 86 V N 5.613 125.367 119.914 -0.266 0.000 2.432 86 V HA 0.262 4.382 4.120 0.001 0.000 0.271 86 V C 0.302 176.113 176.094 -0.472 0.000 1.046 86 V CA -0.414 61.698 62.300 -0.314 0.000 0.945 86 V CB 1.113 32.756 31.823 -0.301 0.000 0.992 86 V HN 0.549 nan 8.190 nan 0.000 0.471 87 E N 3.768 123.770 120.200 -0.329 0.000 2.109 87 E HA 0.339 4.689 4.350 0.001 0.000 0.278 87 E C -0.978 175.482 176.600 -0.233 0.000 0.954 87 E CA -0.833 55.404 56.400 -0.271 0.000 0.779 87 E CB 1.930 31.564 29.700 -0.111 0.000 1.093 87 E HN 0.448 nan 8.360 nan 0.000 0.401 88 L N 2.744 123.799 121.223 -0.280 0.000 2.265 88 L HA 0.449 4.789 4.340 0.001 0.000 0.288 88 L C 0.238 177.064 176.870 -0.073 0.000 1.058 88 L CA 0.571 55.337 54.840 -0.124 0.000 0.809 88 L CB 0.787 42.801 42.059 -0.076 0.000 1.179 88 L HN 0.633 nan 8.230 nan 0.000 0.429 89 G N 3.690 112.475 108.800 -0.025 0.000 3.396 89 G HA2 -0.081 3.879 3.960 0.001 0.000 0.682 89 G HA3 -0.081 3.879 3.960 0.001 0.000 0.682 89 G C 0.049 174.956 174.900 0.012 0.000 0.924 89 G CA -0.364 44.728 45.100 -0.012 0.000 0.770 89 G HN 0.674 nan 8.290 nan 0.000 0.484 90 V N 3.848 123.796 119.914 0.057 0.000 2.743 90 V HA 0.300 4.420 4.120 0.001 0.000 0.237 90 V C 1.449 177.646 176.094 0.172 0.000 1.113 90 V CA 1.995 64.343 62.300 0.079 0.000 1.141 90 V CB -1.046 30.807 31.823 0.050 0.000 0.873 90 V HN 1.707 nan 8.190 nan 0.000 0.486 91 Y N 2.211 122.521 120.300 0.016 0.000 2.887 91 Y HA -0.478 4.073 4.550 0.001 0.000 0.467 91 Y C 1.918 177.834 175.900 0.027 0.000 1.191 91 Y CA 1.730 59.848 58.100 0.030 0.000 2.537 91 Y CB -1.534 36.949 38.460 0.038 0.000 1.225 91 Y HN 0.502 nan 8.280 nan 0.000 0.630 92 N N 1.945 120.489 118.700 -0.260 0.000 2.396 92 N HA 0.091 4.831 4.740 0.001 0.000 0.180 92 N C 1.536 177.007 175.510 -0.064 0.000 1.028 92 N CA 2.088 54.987 53.050 -0.251 0.000 0.893 92 N CB -0.258 38.069 38.487 -0.267 0.000 0.967 92 N HN 1.661 nan 8.380 nan 0.000 0.440 93 G N -1.107 107.701 108.800 0.014 0.000 2.141 93 G HA2 -0.207 3.753 3.960 0.001 0.000 0.231 93 G HA3 -0.207 3.753 3.960 0.001 0.000 0.231 93 G C 0.904 175.839 174.900 0.058 0.000 0.984 93 G CA 0.443 45.564 45.100 0.035 0.000 0.660 93 G HN 0.683 nan 8.290 nan 0.000 0.525 94 G N 0.962 109.797 108.800 0.059 0.000 2.408 94 G HA2 0.057 4.017 3.960 0.001 0.000 0.217 94 G HA3 0.057 4.017 3.960 0.001 0.000 0.217 94 G C 2.150 177.085 174.900 0.059 0.000 1.150 94 G CA 2.216 47.363 45.100 0.078 0.000 0.776 94 G HN 1.641 nan 8.290 nan 0.000 0.542 95 S N 0.322 116.031 115.700 0.014 0.000 2.383 95 S HA -0.030 4.440 4.470 0.001 0.000 0.227 95 S C 2.293 176.966 174.600 0.122 0.000 1.026 95 S CA 1.111 59.297 58.200 -0.023 0.000 0.981 95 S CB -0.292 62.898 63.200 -0.017 0.000 0.818 95 S HN 0.072 nan 8.310 nan 0.000 0.472 96 L N 2.289 123.593 121.223 0.136 0.000 1.994 96 L HA 0.112 4.452 4.340 0.001 0.000 0.208 96 L C 3.101 180.045 176.870 0.123 0.000 1.071 96 L CA 1.819 56.743 54.840 0.140 0.000 0.745 96 L CB -1.487 40.616 42.059 0.073 0.000 0.892 96 L HN 0.465 nan 8.230 nan 0.000 0.431 97 A N -2.005 120.890 122.820 0.124 0.000 1.972 97 A HA -0.265 4.055 4.320 0.001 0.000 0.219 97 A C 2.152 179.829 177.584 0.155 0.000 1.169 97 A CA 1.489 53.622 52.037 0.160 0.000 0.635 97 A CB -1.141 17.993 19.000 0.223 0.000 0.810 97 A HN 0.618 nan 8.150 nan 0.000 0.446 98 W N -0.415 120.754 121.300 -0.218 0.000 2.408 98 W HA -0.099 4.562 4.660 0.001 0.000 0.311 98 W C 1.812 178.052 176.519 -0.464 0.000 1.190 98 W CA 1.684 58.603 57.345 -0.709 0.000 1.321 98 W CB -0.609 28.251 29.460 -1.000 0.000 1.143 98 W HN 0.282 nan 8.180 nan 0.000 0.501 99 F N 0.659 120.418 119.950 -0.318 0.000 2.126 99 F HA -0.267 4.260 4.527 0.001 0.000 0.299 99 F C 2.868 178.445 175.800 -0.371 0.000 1.096 99 F CA 1.779 59.491 58.000 -0.480 0.000 1.255 99 F CB -0.557 38.279 39.000 -0.272 0.000 0.997 99 F HN -0.194 nan 8.300 nan 0.000 0.479 100 R N 0.873 121.363 120.500 -0.017 0.000 2.075 100 R HA -0.152 4.188 4.340 0.001 0.000 0.232 100 R C 1.551 177.818 176.300 -0.055 0.000 1.126 100 R CA 1.895 57.977 56.100 -0.031 0.000 0.963 100 R CB -0.748 29.558 30.300 0.009 0.000 0.858 100 R HN 0.206 nan 8.270 nan 0.000 0.435 101 D N 0.613 120.983 120.400 -0.049 0.000 2.144 101 D HA -0.138 4.502 4.640 0.001 0.000 0.200 101 D C 1.904 178.147 176.300 -0.095 0.000 0.978 101 D CA 0.710 54.720 54.000 0.017 0.000 0.833 101 D CB -0.080 40.878 40.800 0.264 0.000 0.961 101 D HN 0.130 nan 8.370 nan 0.000 0.470 102 L N 0.769 121.791 121.223 -0.334 0.000 2.044 102 L HA -0.123 4.218 4.340 0.001 0.000 0.205 102 L C 2.580 179.317 176.870 -0.221 0.000 1.075 102 L CA 1.632 56.234 54.840 -0.397 0.000 0.747 102 L CB -0.971 40.580 42.059 -0.846 0.000 0.903 102 L HN 0.116 nan 8.230 nan 0.000 0.435 103 T N -3.251 111.184 114.554 -0.199 0.000 2.737 103 T HA -0.275 4.076 4.350 0.001 0.000 0.269 103 T C 2.036 176.700 174.700 -0.061 0.000 1.040 103 T CA 1.359 63.390 62.100 -0.115 0.000 1.142 103 T CB -0.398 68.406 68.868 -0.106 0.000 0.861 103 T HN 0.169 nan 8.240 nan 0.000 0.456 104 K N 1.159 121.528 120.400 -0.051 0.000 2.057 104 K HA 0.014 4.334 4.320 0.001 0.000 0.206 104 K C 2.371 178.976 176.600 0.008 0.000 1.050 104 K CA 1.341 57.619 56.287 -0.015 0.000 0.935 104 K CB -0.287 32.211 32.500 -0.003 0.000 0.715 104 K HN 0.649 nan 8.250 nan 0.000 0.439 105 I N -1.843 118.735 120.570 0.013 0.000 2.830 105 I HA -0.112 4.058 4.170 0.001 0.000 0.263 105 I C 1.729 177.889 176.117 0.071 0.000 1.230 105 I CA 0.792 62.116 61.300 0.040 0.000 1.480 105 I CB -0.532 37.498 38.000 0.050 0.000 1.095 105 I HN 0.033 nan 8.210 nan 0.000 0.455 106 M N 1.306 120.952 119.600 0.076 0.000 2.556 106 M HA 0.214 4.695 4.480 0.001 0.000 0.245 106 M C 1.417 177.789 176.300 0.119 0.000 1.128 106 M CA 0.849 56.260 55.300 0.186 0.000 1.069 106 M CB 0.161 32.877 32.600 0.194 0.000 1.469 106 M HN 0.536 nan 8.290 nan 0.000 0.494 107 G N 2.014 110.846 108.800 0.053 0.000 2.153 107 G HA2 -0.252 3.709 3.960 0.001 0.000 0.252 107 G HA3 -0.252 3.709 3.960 0.001 0.000 0.252 107 G C -0.005 174.887 174.900 -0.014 0.000 0.994 107 G CA -0.171 44.942 45.100 0.021 0.000 0.698 107 G HN 0.473 nan 8.290 nan 0.000 0.521 108 I N 0.855 121.409 120.570 -0.027 0.000 2.342 108 I HA 0.254 4.424 4.170 0.001 0.000 0.291 108 I C 0.148 176.239 176.117 -0.043 0.000 1.010 108 I CA -0.603 60.667 61.300 -0.051 0.000 1.308 108 I CB 1.269 39.227 38.000 -0.071 0.000 1.400 108 I HN 0.047 nan 8.210 nan 0.000 0.488 109 D N 6.628 127.004 120.400 -0.040 0.000 2.453 109 D HA 0.143 4.783 4.640 0.001 0.000 0.223 109 D C -1.056 175.219 176.300 -0.042 0.000 1.183 109 D CA -0.025 53.955 54.000 -0.033 0.000 0.933 109 D CB 0.421 41.206 40.800 -0.024 0.000 1.038 109 D HN 0.421 nan 8.370 nan 0.000 0.513 110 C N 4.456 123.725 119.300 -0.051 0.000 2.417 110 C HA 0.471 4.932 4.460 0.001 0.000 0.324 110 C C -0.640 174.313 174.990 -0.061 0.000 1.240 110 C CA -0.685 58.293 59.018 -0.067 0.000 1.632 110 C CB 1.113 28.798 27.740 -0.091 0.000 2.241 110 C HN 0.496 nan 8.230 nan 0.000 0.499 111 Q N 3.195 122.957 119.800 -0.064 0.000 2.257 111 Q HA 0.498 4.838 4.340 0.001 0.000 0.255 111 Q C -0.771 175.179 176.000 -0.082 0.000 0.920 111 Q CA -0.144 55.624 55.803 -0.059 0.000 0.927 111 Q CB 1.907 30.619 28.738 -0.044 0.000 1.229 111 Q HN 0.640 nan 8.270 nan 0.000 0.433 112 V N 4.955 124.823 119.914 -0.077 0.000 2.384 112 V HA 0.475 4.595 4.120 0.001 0.000 0.287 112 V C -0.072 175.972 176.094 -0.083 0.000 1.020 112 V CA -0.541 61.702 62.300 -0.095 0.000 0.850 112 V CB 1.368 33.154 31.823 -0.062 0.000 0.987 112 V HN 0.584 nan 8.190 nan 0.000 0.436 113 I N 4.025 124.539 120.570 -0.094 0.000 2.406 113 I HA 0.676 4.846 4.170 0.001 0.000 0.290 113 I C 0.692 176.761 176.117 -0.080 0.000 0.999 113 I CA -0.215 61.038 61.300 -0.078 0.000 1.124 113 I CB 1.914 39.900 38.000 -0.023 0.000 1.289 113 I HN 0.682 nan 8.210 nan 0.000 0.441 114 G N 6.680 115.440 108.800 -0.068 0.000 2.415 114 G HA2 0.800 4.760 3.960 0.001 0.000 0.327 114 G HA3 0.800 4.760 3.960 0.001 0.000 0.327 114 G C -0.879 174.012 174.900 -0.015 0.000 1.182 114 G CA -0.405 44.667 45.100 -0.046 0.000 0.924 114 G HN 0.456 nan 8.290 nan 0.000 0.470 115 I N 1.354 121.921 120.570 -0.004 0.000 2.569 115 I HA 0.541 4.711 4.170 0.001 0.000 0.296 115 I C -0.980 175.141 176.117 0.007 0.000 1.028 115 I CA -0.660 60.650 61.300 0.017 0.000 1.082 115 I CB 2.632 40.643 38.000 0.018 0.000 1.264 115 I HN 0.295 nan 8.210 nan 0.000 0.429 116 D N 2.897 123.300 120.400 0.004 0.000 2.734 116 D HA 0.115 4.755 4.640 0.001 0.000 0.224 116 D C 0.217 176.519 176.300 0.004 0.000 1.222 116 D CA -0.563 53.445 54.000 0.014 0.000 0.761 116 D CB 1.827 42.647 40.800 0.032 0.000 1.569 116 D HN 0.641 nan 8.370 nan 0.000 0.477 117 R N 1.386 121.891 120.500 0.009 0.000 2.152 117 R HA -0.062 4.279 4.340 0.001 0.000 0.232 117 R C -0.216 176.093 176.300 0.016 0.000 1.117 117 R CA 0.981 57.084 56.100 0.006 0.000 0.981 117 R CB 0.171 30.480 30.300 0.015 0.000 0.870 117 R HN 0.149 nan 8.270 nan 0.000 0.451 118 D N 0.077 120.495 120.400 0.030 0.000 2.542 118 D HA 0.223 4.864 4.640 0.001 0.000 0.252 118 D C -0.204 176.118 176.300 0.035 0.000 1.222 118 D CA -0.544 53.477 54.000 0.035 0.000 0.895 118 D CB 1.538 42.370 40.800 0.052 0.000 1.207 118 D HN 0.131 nan 8.370 nan 0.000 0.558 119 L N 2.455 123.689 121.223 0.020 0.000 2.769 119 L HA 0.130 4.471 4.340 0.001 0.000 0.240 119 L C 1.891 178.760 176.870 -0.001 0.000 1.163 119 L CA -0.008 54.838 54.840 0.010 0.000 0.962 119 L CB 0.125 42.187 42.059 0.004 0.000 1.258 119 L HN 0.316 nan 8.230 nan 0.000 0.513 120 S N -0.445 115.258 115.700 0.004 0.000 2.428 120 S HA -0.103 4.367 4.470 0.001 0.000 0.230 120 S C 1.946 176.532 174.600 -0.022 0.000 1.014 120 S CA 0.368 58.566 58.200 -0.003 0.000 0.957 120 S CB -0.115 63.091 63.200 0.009 0.000 0.784 120 S HN 0.387 nan 8.310 nan 0.000 0.499 121 R N 0.154 120.634 120.500 -0.034 0.000 2.276 121 R HA 0.252 4.592 4.340 0.001 0.000 0.203 121 R C 0.866 177.077 176.300 -0.149 0.000 1.017 121 R CA 0.168 56.202 56.100 -0.111 0.000 1.010 121 R CB -0.733 29.474 30.300 -0.154 0.000 0.900 121 R HN 0.438 nan 8.270 nan 0.000 0.469 122 C N 1.660 120.911 119.300 -0.082 0.000 2.634 122 C HA 0.015 4.475 4.460 0.001 0.000 0.418 122 C C 1.018 175.972 174.990 -0.061 0.000 1.373 122 C CA 0.148 59.126 59.018 -0.066 0.000 1.756 122 C CB -0.018 27.704 27.740 -0.030 0.000 2.589 122 C HN 0.517 nan 8.230 nan 0.000 0.602 123 Q N 4.168 123.932 119.800 -0.060 0.000 2.139 123 Q HA 0.255 4.595 4.340 0.001 0.000 0.219 123 Q C -0.196 175.792 176.000 -0.020 0.000 0.805 123 Q CA -0.042 55.734 55.803 -0.045 0.000 1.024 123 Q CB 0.424 29.125 28.738 -0.061 0.000 1.163 123 Q HN 0.784 nan 8.270 nan 0.000 0.485 124 I N 3.937 124.501 120.570 -0.009 0.000 2.581 124 I HA 0.035 4.206 4.170 0.001 0.000 0.285 124 I C -1.927 174.189 176.117 -0.000 0.000 1.129 124 I CA -1.438 59.865 61.300 0.006 0.000 1.397 124 I CB 0.128 38.137 38.000 0.015 0.000 1.399 124 I HN -0.160 nan 8.210 nan 0.000 0.537 125 P HA -0.033 nan 4.420 nan 0.000 0.266 125 P C 0.403 177.702 177.300 -0.001 0.000 1.193 125 P CA -0.060 63.039 63.100 -0.002 0.000 0.770 125 P CB 0.765 32.465 31.700 -0.001 0.000 0.836 126 A N 2.175 124.993 122.820 -0.004 0.000 2.015 126 A HA -0.149 4.171 4.320 0.001 0.000 0.219 126 A C 2.123 179.705 177.584 -0.003 0.000 1.163 126 A CA 1.840 53.874 52.037 -0.005 0.000 0.646 126 A CB -1.422 17.574 19.000 -0.006 0.000 0.806 126 A HN 0.617 nan 8.150 nan 0.000 0.448 127 S N -0.468 115.230 115.700 -0.002 0.000 2.402 127 S HA -0.140 4.330 4.470 0.001 0.000 0.229 127 S C 1.101 175.702 174.600 0.002 0.000 1.021 127 S CA 1.366 59.565 58.200 -0.001 0.000 0.974 127 S CB -0.309 62.890 63.200 -0.001 0.000 0.800 127 S HN 0.413 nan 8.310 nan 0.000 0.484 128 D N 0.059 120.462 120.400 0.005 0.000 2.706 128 D HA 0.327 4.968 4.640 0.001 0.000 0.236 128 D C 0.248 176.557 176.300 0.015 0.000 1.231 128 D CA -0.063 53.944 54.000 0.012 0.000 0.828 128 D CB -0.040 40.770 40.800 0.017 0.000 1.015 128 D HN 0.315 nan 8.370 nan 0.000 0.484 129 M N 0.184 119.787 119.600 0.006 0.000 2.589 129 M HA 0.186 4.666 4.480 0.001 0.000 0.344 129 M C -0.066 176.231 176.300 -0.005 0.000 1.168 129 M CA -0.225 55.075 55.300 0.000 0.000 0.956 129 M CB 0.389 32.983 32.600 -0.008 0.000 1.370 129 M HN -0.217 nan 8.290 nan 0.000 0.518 130 E N 1.634 121.834 120.200 0.000 0.000 2.415 130 E HA -0.024 4.326 4.350 0.001 0.000 0.263 130 E C -0.145 176.450 176.600 -0.008 0.000 0.995 130 E CA 0.601 56.999 56.400 -0.003 0.000 0.915 130 E CB 0.100 29.800 29.700 0.001 0.000 0.951 130 E HN 0.569 nan 8.360 nan 0.000 0.449 131 N N 2.412 121.103 118.700 -0.015 0.000 2.725 131 N HA -0.241 4.500 4.740 0.001 0.000 0.249 131 N C -0.657 174.835 175.510 -0.030 0.000 1.103 131 N CA 0.283 53.319 53.050 -0.023 0.000 0.707 131 N CB -0.766 37.708 38.487 -0.022 0.000 1.043 131 N HN 0.393 nan 8.380 nan 0.000 0.553 132 I N 0.161 120.711 120.570 -0.033 0.000 2.582 132 I HA 0.327 4.497 4.170 0.001 0.000 0.292 132 I C -0.232 175.843 176.117 -0.071 0.000 1.066 132 I CA -0.402 60.872 61.300 -0.043 0.000 1.053 132 I CB 2.324 40.310 38.000 -0.022 0.000 1.241 132 I HN -0.178 nan 8.210 nan 0.000 0.421 133 T N 6.210 120.699 114.554 -0.108 0.000 2.928 133 T HA 0.527 4.877 4.350 0.001 0.000 0.296 133 T C -0.832 173.717 174.700 -0.251 0.000 1.000 133 T CA -0.458 61.526 62.100 -0.193 0.000 0.989 133 T CB 1.378 70.107 68.868 -0.232 0.000 1.005 133 T HN 0.041 nan 8.240 nan 0.000 0.442 134 L N 3.262 124.336 121.223 -0.247 0.000 2.322 134 L HA 0.540 4.881 4.340 0.001 0.000 0.279 134 L C -0.122 176.618 176.870 -0.217 0.000 1.036 134 L CA -0.407 54.329 54.840 -0.174 0.000 0.807 134 L CB 0.865 42.877 42.059 -0.078 0.000 1.226 134 L HN 0.717 nan 8.230 nan 0.000 0.433 135 H N 1.502 120.555 119.070 -0.028 0.000 2.840 135 H HA 0.317 4.873 4.556 0.001 0.000 0.340 135 H C -0.976 174.318 175.328 -0.057 0.000 1.004 135 H CA -0.593 55.430 56.048 -0.042 0.000 1.288 135 H CB 1.982 31.720 29.762 -0.041 0.000 1.607 135 H HN 0.499 nan 8.280 nan 0.000 0.522 136 Q N 3.126 122.972 119.800 0.077 0.000 2.456 136 Q HA 0.458 4.798 4.340 0.001 0.000 0.234 136 Q C -0.693 175.277 176.000 -0.049 0.000 1.061 136 Q CA -0.618 55.188 55.803 0.005 0.000 0.896 136 Q CB 0.690 29.429 28.738 0.002 0.000 1.233 136 Q HN 0.829 nan 8.270 nan 0.000 0.506 137 G N 2.215 110.968 108.800 -0.079 0.000 2.708 137 G HA2 0.299 4.260 3.960 0.001 0.000 0.289 137 G HA3 0.299 4.260 3.960 0.001 0.000 0.289 137 G C -1.746 173.086 174.900 -0.114 0.000 1.416 137 G CA -0.726 44.298 45.100 -0.126 0.000 0.829 137 G HN 0.552 nan 8.290 nan 0.000 0.480 138 D N -1.263 119.070 120.400 -0.111 0.000 2.210 138 D HA 0.406 5.046 4.640 0.001 0.000 0.249 138 D C 1.164 177.407 176.300 -0.095 0.000 1.062 138 D CA -0.445 53.517 54.000 -0.064 0.000 0.891 138 D CB 1.490 42.278 40.800 -0.020 0.000 1.186 138 D HN 0.260 nan 8.370 nan 0.000 0.432 139 C N 0.893 120.199 119.300 0.009 0.000 2.466 139 C HA -0.058 4.402 4.460 0.001 0.000 0.278 139 C C 2.692 177.813 174.990 0.218 0.000 1.288 139 C CA 0.177 59.281 59.018 0.144 0.000 1.722 139 C CB -0.799 27.081 27.740 0.233 0.000 2.017 139 C HN 0.689 nan 8.230 nan 0.000 0.488 140 S N 0.290 116.079 115.700 0.148 0.000 2.359 140 S HA -0.192 4.278 4.470 0.001 0.000 0.223 140 S C 0.566 175.242 174.600 0.127 0.000 1.039 140 S CA 1.369 59.655 58.200 0.143 0.000 1.042 140 S CB -0.494 62.768 63.200 0.104 0.000 0.915 140 S HN 0.723 nan 8.310 nan 0.000 0.439 141 D N 0.625 121.064 120.400 0.065 0.000 2.371 141 D HA 0.122 4.763 4.640 0.001 0.000 0.256 141 D C 0.856 177.172 176.300 0.027 0.000 1.193 141 D CA 0.081 54.102 54.000 0.035 0.000 0.881 141 D CB 0.387 41.183 40.800 -0.006 0.000 1.143 141 D HN 0.068 nan 8.370 nan 0.000 0.473 142 L N 2.973 124.242 121.223 0.078 0.000 2.465 142 L HA -0.085 4.255 4.340 0.001 0.000 0.224 142 L C 1.840 178.693 176.870 -0.029 0.000 1.145 142 L CA 0.676 55.577 54.840 0.102 0.000 0.834 142 L CB -0.427 41.685 42.059 0.088 0.000 0.944 142 L HN 0.529 nan 8.230 nan 0.000 0.451 143 T N -1.593 112.934 114.554 -0.044 0.000 2.915 143 T HA -0.145 4.205 4.350 0.001 0.000 0.269 143 T C 1.905 176.571 174.700 -0.056 0.000 1.071 143 T CA 1.504 63.580 62.100 -0.039 0.000 1.132 143 T CB -0.217 68.672 68.868 0.035 0.000 0.878 143 T HN 0.301 nan 8.240 nan 0.000 0.479 144 T N 1.993 116.402 114.554 -0.242 0.000 2.665 144 T HA -0.098 4.253 4.350 0.001 0.000 0.268 144 T C 1.487 175.904 174.700 -0.472 0.000 1.035 144 T CA 1.457 63.298 62.100 -0.431 0.000 1.151 144 T CB -0.540 67.877 68.868 -0.751 0.000 0.862 144 T HN 0.490 nan 8.240 nan 0.000 0.438 145 F N 0.866 120.643 119.950 -0.288 0.000 2.270 145 F HA 0.167 4.695 4.527 0.001 0.000 0.295 145 F C 2.524 178.202 175.800 -0.204 0.000 1.087 145 F CA 0.380 58.100 58.000 -0.466 0.000 1.365 145 F CB -0.367 37.803 39.000 -1.383 0.000 1.056 145 F HN 0.111 nan 8.300 nan 0.000 0.506 146 E N -0.306 119.883 120.200 -0.018 0.000 2.160 146 E HA -0.237 4.113 4.350 0.001 0.000 0.195 146 E C 1.472 178.093 176.600 0.034 0.000 0.991 146 E CA 1.276 57.744 56.400 0.113 0.000 0.810 146 E CB -0.228 29.449 29.700 -0.037 0.000 0.742 146 E HN 0.516 nan 8.360 nan 0.000 0.466 147 H N -1.308 117.767 119.070 0.008 0.000 2.563 147 H HA 0.152 4.708 4.556 0.001 0.000 0.272 147 H C -0.429 174.890 175.328 -0.015 0.000 1.005 147 H CA 0.184 56.213 56.048 -0.032 0.000 1.171 147 H CB 0.359 30.054 29.762 -0.112 0.000 1.351 147 H HN -0.042 nan 8.280 nan 0.000 0.602 148 L N 0.231 121.540 121.223 0.143 0.000 2.545 148 L HA 0.280 4.620 4.340 0.001 0.000 0.258 148 L C -0.566 176.454 176.870 0.249 0.000 0.942 148 L CA -0.587 54.349 54.840 0.161 0.000 0.855 148 L CB 1.408 43.550 42.059 0.138 0.000 1.374 148 L HN 0.090 nan 8.230 nan 0.000 0.411 149 R N 1.831 122.461 120.500 0.216 0.000 2.508 149 R HA 0.305 4.645 4.340 0.001 0.000 0.420 149 R C -1.000 175.396 176.300 0.161 0.000 0.866 149 R CA -0.427 55.815 56.100 0.238 0.000 1.103 149 R CB 0.189 30.643 30.300 0.256 0.000 1.657 149 R HN 0.601 nan 8.270 nan 0.000 0.562 150 E N 2.297 122.576 120.200 0.132 0.000 1.861 150 E HA 0.297 4.647 4.350 0.001 0.000 0.263 150 E C -0.787 175.861 176.600 0.080 0.000 1.137 150 E CA 0.242 56.702 56.400 0.100 0.000 0.944 150 E CB 0.760 30.510 29.700 0.083 0.000 1.092 150 E HN 0.276 nan 8.360 nan 0.000 0.420 151 M N 1.683 121.319 119.600 0.060 0.000 2.327 151 M HA 0.525 5.006 4.480 0.001 0.000 0.298 151 M C -0.422 175.813 176.300 -0.108 0.000 1.065 151 M CA -0.924 54.362 55.300 -0.024 0.000 0.916 151 M CB 2.139 34.711 32.600 -0.048 0.000 1.630 151 M HN 0.285 nan 8.290 nan 0.000 0.442 152 A N 2.322 125.092 122.820 -0.084 0.000 2.351 152 A HA 0.531 4.852 4.320 0.001 0.000 0.257 152 A C -0.687 176.788 177.584 -0.183 0.000 1.087 152 A CA -0.198 51.816 52.037 -0.038 0.000 0.798 152 A CB 0.305 19.306 19.000 0.002 0.000 1.033 152 A HN 0.860 nan 8.150 nan 0.000 0.488 153 H N 0.437 119.519 119.070 0.020 0.000 2.670 153 H HA 0.417 4.974 4.556 0.001 0.000 0.361 153 H C -2.290 173.045 175.328 0.012 0.000 1.169 153 H CA -1.489 54.573 56.048 0.023 0.000 1.198 153 H CB 1.204 30.980 29.762 0.023 0.000 1.700 153 H HN 0.485 nan 8.280 nan 0.000 0.542 154 P HA 0.197 nan 4.420 nan 0.000 0.273 154 P C -0.846 176.495 177.300 0.070 0.000 1.250 154 P CA -0.467 62.726 63.100 0.156 0.000 0.793 154 P CB 0.905 32.680 31.700 0.125 0.000 1.011 155 L N 0.537 121.827 121.223 0.111 0.000 2.505 155 L HA 0.524 4.864 4.340 0.001 0.000 0.266 155 L C -1.444 175.507 176.870 0.135 0.000 0.954 155 L CA -0.468 54.399 54.840 0.046 0.000 0.852 155 L CB 1.223 43.267 42.059 -0.025 0.000 1.282 155 L HN 0.199 nan 8.230 nan 0.000 0.403 156 I N 4.505 125.106 120.570 0.053 0.000 2.378 156 I HA 0.340 4.511 4.170 0.001 0.000 0.291 156 I C -1.113 175.026 176.117 0.036 0.000 0.992 156 I CA -0.317 61.029 61.300 0.076 0.000 1.154 156 I CB 1.613 39.559 38.000 -0.090 0.000 1.315 156 I HN 0.454 nan 8.210 nan 0.000 0.448 157 F N 7.868 127.794 119.950 -0.040 0.000 2.402 157 F HA 0.625 5.152 4.527 0.001 0.000 0.355 157 F C -0.635 174.970 175.800 -0.324 0.000 1.123 157 F CA -0.525 57.385 58.000 -0.150 0.000 1.021 157 F CB 0.831 39.787 39.000 -0.074 0.000 1.160 157 F HN 0.221 nan 8.300 nan 0.000 0.451 158 I N 5.070 125.363 120.570 -0.462 0.000 2.362 158 I HA 0.204 4.375 4.170 0.001 0.000 0.289 158 I C -1.020 174.912 176.117 -0.308 0.000 0.994 158 I CA -0.697 60.437 61.300 -0.276 0.000 1.158 158 I CB 1.685 39.586 38.000 -0.166 0.000 1.315 158 I HN 0.476 nan 8.210 nan 0.000 0.451 159 D N 5.063 125.369 120.400 -0.156 0.000 2.347 159 D HA 0.178 4.818 4.640 0.001 0.000 0.235 159 D C 0.048 176.315 176.300 -0.055 0.000 1.149 159 D CA 0.036 54.014 54.000 -0.037 0.000 0.850 159 D CB 0.907 41.783 40.800 0.126 0.000 1.061 159 D HN 0.424 nan 8.370 nan 0.000 0.487 160 D N 2.716 122.998 120.400 -0.197 0.000 2.469 160 D HA 0.108 4.748 4.640 0.001 0.000 0.213 160 D C 1.429 177.287 176.300 -0.737 0.000 1.135 160 D CA 0.072 53.801 54.000 -0.452 0.000 0.834 160 D CB 0.880 41.579 40.800 -0.168 0.000 1.009 160 D HN 0.491 nan 8.370 nan 0.000 0.507 161 A N 0.693 123.295 122.820 -0.363 0.000 1.929 161 A HA -0.138 4.183 4.320 0.001 0.000 0.216 161 A C 0.669 178.209 177.584 -0.073 0.000 1.176 161 A CA 1.018 52.959 52.037 -0.160 0.000 0.628 161 A CB -0.406 18.615 19.000 0.034 0.000 0.816 161 A HN 0.318 nan 8.150 nan 0.000 0.444 162 H N -2.379 116.815 119.070 0.207 0.000 2.936 162 H HA -0.165 4.391 4.556 0.001 0.000 0.276 162 H C 0.245 175.794 175.328 0.368 0.000 1.216 162 H CA 0.620 56.842 56.048 0.289 0.000 1.132 162 H CB -2.289 27.589 29.762 0.193 0.000 1.303 162 H HN 0.869 nan 8.280 nan 0.000 0.370 163 A N 0.292 123.342 122.820 0.383 0.000 2.365 163 A HA 0.560 4.880 4.320 0.001 0.000 0.318 163 A C 1.031 178.799 177.584 0.307 0.000 1.091 163 A CA 0.064 52.294 52.037 0.322 0.000 0.763 163 A CB 1.173 20.312 19.000 0.231 0.000 1.248 163 A HN 0.293 nan 8.150 nan 0.000 0.442 164 N N 1.035 119.896 118.700 0.267 0.000 2.701 164 N HA -0.175 4.565 4.740 0.001 0.000 0.250 164 N C 0.915 176.582 175.510 0.262 0.000 1.046 164 N CA 1.543 54.733 53.050 0.234 0.000 0.733 164 N CB -1.108 37.502 38.487 0.205 0.000 0.973 164 N HN 0.677 nan 8.380 nan 0.000 0.541 165 T N -1.283 113.461 114.554 0.317 0.000 2.720 165 T HA -0.109 4.242 4.350 0.001 0.000 0.268 165 T C 1.299 176.092 174.700 0.154 0.000 1.037 165 T CA 1.616 63.904 62.100 0.313 0.000 1.144 165 T CB -0.304 68.857 68.868 0.488 0.000 0.864 165 T HN 0.420 nan 8.240 nan 0.000 0.444 166 F N 1.183 121.214 119.950 0.135 0.000 2.293 166 F HA 0.090 4.617 4.527 0.001 0.000 0.297 166 F C 2.276 178.108 175.800 0.054 0.000 1.089 166 F CA 0.610 58.649 58.000 0.064 0.000 1.377 166 F CB -0.272 38.757 39.000 0.049 0.000 1.051 166 F HN 0.092 nan 8.300 nan 0.000 0.511 167 N N 0.438 119.269 118.700 0.218 0.000 2.166 167 N HA -0.135 4.605 4.740 0.001 0.000 0.186 167 N C 1.814 177.395 175.510 0.120 0.000 1.019 167 N CA 1.069 54.207 53.050 0.146 0.000 0.856 167 N CB -0.222 38.340 38.487 0.125 0.000 0.993 167 N HN 0.180 nan 8.380 nan 0.000 0.426 168 I N -0.074 120.549 120.570 0.088 0.000 2.315 168 I HA -0.237 3.934 4.170 0.001 0.000 0.248 168 I C 2.202 178.284 176.117 -0.059 0.000 1.117 168 I CA 0.861 62.141 61.300 -0.034 0.000 1.404 168 I CB -0.108 37.873 38.000 -0.033 0.000 1.071 168 I HN 0.244 nan 8.210 nan 0.000 0.419 169 M N 0.426 119.923 119.600 -0.172 0.000 2.229 169 M HA -0.217 4.263 4.480 0.001 0.000 0.264 169 M C 2.312 178.462 176.300 -0.250 0.000 1.063 169 M CA 1.656 56.572 55.300 -0.641 0.000 1.114 169 M CB -0.085 31.874 32.600 -1.067 0.000 1.387 169 M HN 0.025 nan 8.290 nan 0.000 0.420 170 K N -0.511 119.924 120.400 0.058 0.000 1.985 170 K HA -0.259 4.061 4.320 0.001 0.000 0.210 170 K C 1.867 178.466 176.600 -0.003 0.000 1.047 170 K CA 2.154 58.505 56.287 0.106 0.000 0.932 170 K CB -0.675 31.880 32.500 0.092 0.000 0.716 170 K HN 0.597 nan 8.250 nan 0.000 0.439 171 W N 1.473 122.702 121.300 -0.119 0.000 2.331 171 W HA -0.281 4.380 4.660 0.001 0.000 0.291 171 W C 1.796 178.229 176.519 -0.144 0.000 1.214 171 W CA 2.413 59.703 57.345 -0.090 0.000 1.228 171 W CB -0.199 29.250 29.460 -0.018 0.000 1.135 171 W HN 0.233 nan 8.180 nan 0.000 0.537 172 A N -0.238 122.527 122.820 -0.091 0.000 1.855 172 A HA -0.162 4.158 4.320 0.001 0.000 0.215 172 A C 2.005 179.365 177.584 -0.374 0.000 1.191 172 A CA 2.261 54.106 52.037 -0.320 0.000 0.613 172 A CB -1.244 17.592 19.000 -0.273 0.000 0.829 172 A HN 0.178 nan 8.150 nan 0.000 0.442 173 V N 0.795 120.538 119.914 -0.285 0.000 2.407 173 V HA -0.244 3.876 4.120 0.001 0.000 0.248 173 V C 2.104 178.029 176.094 -0.282 0.000 1.055 173 V CA 2.366 64.535 62.300 -0.218 0.000 1.049 173 V CB -0.843 30.917 31.823 -0.105 0.000 0.662 173 V HN 0.499 nan 8.190 nan 0.000 0.455 174 D N -1.074 119.075 120.400 -0.419 0.000 2.103 174 D HA -0.075 4.565 4.640 0.001 0.000 0.199 174 D C 1.745 177.690 176.300 -0.592 0.000 0.978 174 D CA 1.267 54.922 54.000 -0.574 0.000 0.829 174 D CB -0.205 40.066 40.800 -0.882 0.000 0.981 174 D HN 0.479 nan 8.370 nan 0.000 0.464 175 H N -1.216 117.521 119.070 -0.554 0.000 2.581 175 H HA 0.349 4.906 4.556 0.001 0.000 0.275 175 H C 0.884 175.871 175.328 -0.568 0.000 1.126 175 H CA -0.056 55.630 56.048 -0.604 0.000 1.097 175 H CB 1.280 30.513 29.762 -0.882 0.000 1.626 175 H HN 0.059 nan 8.280 nan 0.000 0.565 176 L N -0.886 120.129 121.223 -0.347 0.000 1.906 176 L HA 0.227 4.567 4.340 0.001 0.000 0.169 176 L C -0.543 176.345 176.870 0.030 0.000 1.261 176 L CA 0.325 55.073 54.840 -0.154 0.000 1.110 176 L CB 0.216 42.127 42.059 -0.246 0.000 2.318 176 L HN -0.083 nan 8.230 nan 0.000 0.489 177 L N 1.660 122.859 121.223 -0.040 0.000 2.397 177 L HA 0.290 4.630 4.340 0.001 0.000 0.271 177 L C -0.042 176.808 176.870 -0.032 0.000 1.148 177 L CA 0.115 54.978 54.840 0.039 0.000 0.825 177 L CB 0.629 42.690 42.059 0.004 0.000 1.117 177 L HN 0.237 nan 8.230 nan 0.000 0.456 178 E N 1.248 121.429 120.200 -0.032 0.000 2.303 178 E HA 0.272 4.623 4.350 0.001 0.000 0.254 178 E C -0.801 175.764 176.600 -0.057 0.000 0.979 178 E CA -1.000 55.329 56.400 -0.119 0.000 0.843 178 E CB 1.280 30.810 29.700 -0.282 0.000 1.245 178 E HN 0.465 nan 8.360 nan 0.000 0.413 179 E N 0.067 120.227 120.200 -0.067 0.000 2.415 179 E HA 0.040 4.390 4.350 0.001 0.000 0.260 179 E C 0.349 176.933 176.600 -0.027 0.000 1.016 179 E CA 1.010 57.380 56.400 -0.049 0.000 0.924 179 E CB 0.374 30.044 29.700 -0.049 0.000 0.961 179 E HN 0.802 nan 8.360 nan 0.000 0.459 180 G N 4.401 113.177 108.800 -0.041 0.000 2.254 180 G HA2 -0.208 3.752 3.960 0.001 0.000 0.225 180 G HA3 -0.208 3.752 3.960 0.001 0.000 0.225 180 G C -0.001 174.896 174.900 -0.005 0.000 1.003 180 G CA -0.058 45.026 45.100 -0.026 0.000 0.622 180 G HN 0.571 nan 8.290 nan 0.000 0.507 181 D N 0.382 120.811 120.400 0.049 0.000 2.399 181 D HA 0.502 5.142 4.640 0.001 0.000 0.241 181 D C 0.138 176.489 176.300 0.084 0.000 1.133 181 D CA 0.341 54.434 54.000 0.154 0.000 0.890 181 D CB 0.387 41.305 40.800 0.198 0.000 1.201 181 D HN 0.259 nan 8.370 nan 0.000 0.432 182 Y N 0.402 120.792 120.300 0.150 0.000 2.419 182 Y HA 0.458 5.008 4.550 0.001 0.000 0.328 182 Y C -0.308 175.743 175.900 0.251 0.000 1.162 182 Y CA -0.826 57.381 58.100 0.177 0.000 1.174 182 Y CB 1.231 39.783 38.460 0.153 0.000 1.228 182 Y HN 0.236 nan 8.280 nan 0.000 0.473 183 F N 4.158 124.248 119.950 0.233 0.000 2.562 183 F HA 0.637 5.165 4.527 0.001 0.000 0.319 183 F C -1.491 174.433 175.800 0.206 0.000 1.154 183 F CA -0.799 57.321 58.000 0.200 0.000 0.931 183 F CB 0.715 39.725 39.000 0.016 0.000 1.198 183 F HN 0.241 nan 8.300 nan 0.000 0.444 184 I N 7.746 128.336 120.570 0.033 0.000 2.418 184 I HA 0.381 4.552 4.170 0.001 0.000 0.287 184 I C -0.768 175.388 176.117 0.065 0.000 1.008 184 I CA -0.721 60.663 61.300 0.140 0.000 1.104 184 I CB 2.065 40.176 38.000 0.187 0.000 1.264 184 I HN 0.483 nan 8.210 nan 0.000 0.438 185 I N 6.047 126.725 120.570 0.180 0.000 2.307 185 I HA 0.219 4.389 4.170 0.001 0.000 0.287 185 I C 0.319 176.525 176.117 0.148 0.000 1.054 185 I CA -0.350 61.066 61.300 0.194 0.000 1.218 185 I CB 0.627 38.782 38.000 0.259 0.000 1.398 185 I HN 0.541 nan 8.210 nan 0.000 0.475 186 E N 6.156 126.465 120.200 0.181 0.000 2.331 186 E HA 0.089 4.439 4.350 0.001 0.000 0.272 186 E C -0.089 176.561 176.600 0.084 0.000 1.036 186 E CA -0.223 56.273 56.400 0.161 0.000 0.864 186 E CB 0.984 30.812 29.700 0.212 0.000 1.035 186 E HN 0.591 nan 8.360 nan 0.000 0.408 187 D N 0.839 121.234 120.400 -0.008 0.000 2.884 187 D HA -0.234 4.407 4.640 0.001 0.000 0.186 187 D C 1.268 177.462 176.300 -0.178 0.000 1.520 187 D CA 1.707 55.661 54.000 -0.076 0.000 1.997 187 D CB -0.565 40.183 40.800 -0.086 0.000 1.362 187 D HN 0.417 nan 8.370 nan 0.000 0.474 188 M N 0.270 119.604 119.600 -0.443 0.000 2.447 188 M HA 0.128 4.609 4.480 0.001 0.000 0.264 188 M C 2.408 178.279 176.300 -0.714 0.000 1.095 188 M CA 0.495 55.307 55.300 -0.813 0.000 1.125 188 M CB -0.403 31.213 32.600 -1.640 0.000 1.389 188 M HN 0.206 nan 8.290 nan 0.000 0.459 189 I N 1.106 121.466 120.570 -0.351 0.000 2.127 189 I HA -0.220 3.950 4.170 0.001 0.000 0.241 189 I C -0.364 175.574 176.117 -0.299 0.000 1.075 189 I CA 1.959 63.174 61.300 -0.142 0.000 1.334 189 I CB -2.381 35.665 38.000 0.076 0.000 1.040 189 I HN 0.123 nan 8.210 nan 0.000 0.405 190 P HA -0.187 nan 4.420 nan 0.000 0.215 190 P C 1.673 178.711 177.300 -0.437 0.000 1.157 190 P CA 1.739 64.617 63.100 -0.369 0.000 0.874 190 P CB -0.194 31.215 31.700 -0.486 0.000 0.790 191 Y N -2.537 117.557 120.300 -0.343 0.000 2.224 191 Y HA -0.173 4.378 4.550 0.001 0.000 0.289 191 Y C 2.324 177.987 175.900 -0.395 0.000 1.146 191 Y CA 0.632 58.454 58.100 -0.464 0.000 1.182 191 Y CB -0.864 37.391 38.460 -0.341 0.000 0.983 191 Y HN -0.001 nan 8.280 nan 0.000 0.524 192 W N -1.641 119.586 121.300 -0.122 0.000 2.467 192 W HA -0.173 4.487 4.660 0.001 0.000 0.275 192 W C 2.186 178.556 176.519 -0.249 0.000 1.239 192 W CA 0.483 57.780 57.345 -0.081 0.000 1.266 192 W CB -1.290 28.208 29.460 0.064 0.000 1.112 192 W HN 0.174 nan 8.180 nan 0.000 0.576 193 Y N 1.017 121.063 120.300 -0.422 0.000 2.395 193 Y HA -0.056 4.494 4.550 0.001 0.000 0.293 193 Y C 2.638 178.423 175.900 -0.192 0.000 1.123 193 Y CA 1.612 59.484 58.100 -0.380 0.000 1.227 193 Y CB -0.539 37.657 38.460 -0.441 0.000 1.012 193 Y HN -0.146 nan 8.280 nan 0.000 0.552 194 R N -1.190 119.110 120.500 -0.334 0.000 2.075 194 R HA -0.158 4.182 4.340 0.001 0.000 0.232 194 R C 1.821 177.999 176.300 -0.204 0.000 1.126 194 R CA 2.019 57.881 56.100 -0.397 0.000 0.963 194 R CB -0.435 29.532 30.300 -0.555 0.000 0.858 194 R HN 0.476 nan 8.270 nan 0.000 0.435 195 Y N -1.702 118.610 120.300 0.020 0.000 2.347 195 Y HA 0.246 4.796 4.550 0.001 0.000 0.294 195 Y C 0.868 176.775 175.900 0.012 0.000 1.117 195 Y CA -0.138 57.986 58.100 0.040 0.000 1.184 195 Y CB 0.547 39.077 38.460 0.116 0.000 1.047 195 Y HN 0.077 nan 8.280 nan 0.000 0.546 196 A N 0.602 123.515 122.820 0.155 0.000 3.317 196 A HA 0.320 4.640 4.320 0.001 0.000 0.307 196 A C -2.168 175.461 177.584 0.075 0.000 1.003 196 A CA -1.164 50.920 52.037 0.079 0.000 0.882 196 A CB -0.002 19.032 19.000 0.057 0.000 1.136 196 A HN -0.032 nan 8.150 nan 0.000 0.488 197 P HA -0.246 nan 4.420 nan 0.000 0.215 197 P C 1.514 178.912 177.300 0.163 0.000 1.157 197 P CA 1.718 64.833 63.100 0.024 0.000 0.863 197 P CB 0.210 31.756 31.700 -0.256 0.000 0.787 198 Q N -0.468 119.368 119.800 0.059 0.000 2.119 198 Q HA -0.126 4.214 4.340 0.001 0.000 0.201 198 Q C 2.130 178.127 176.000 -0.005 0.000 0.972 198 Q CA 1.383 57.212 55.803 0.044 0.000 0.847 198 Q CB -1.424 27.320 28.738 0.011 0.000 0.903 198 Q HN 0.114 nan 8.270 nan 0.000 0.433 199 L N -0.546 120.627 121.223 -0.083 0.000 2.068 199 L HA 0.087 4.427 4.340 0.001 0.000 0.204 199 L C 2.165 178.778 176.870 -0.428 0.000 1.076 199 L CA 1.445 56.089 54.840 -0.327 0.000 0.753 199 L CB -0.665 41.130 42.059 -0.441 0.000 0.910 199 L HN 0.385 nan 8.230 nan 0.000 0.439 200 F N -0.443 119.331 119.950 -0.294 0.000 2.126 200 F HA -0.265 4.262 4.527 0.001 0.000 0.299 200 F C 2.464 178.279 175.800 0.024 0.000 1.096 200 F CA 1.902 59.830 58.000 -0.121 0.000 1.255 200 F CB -0.341 38.753 39.000 0.156 0.000 0.997 200 F HN 0.054 nan 8.300 nan 0.000 0.479 201 S N -0.318 115.472 115.700 0.151 0.000 2.383 201 S HA -0.230 4.240 4.470 0.001 0.000 0.227 201 S C 1.935 176.531 174.600 -0.006 0.000 1.026 201 S CA 1.355 59.611 58.200 0.093 0.000 0.981 201 S CB -0.418 62.893 63.200 0.185 0.000 0.818 201 S HN 0.602 nan 8.310 nan 0.000 0.472 202 E N 0.226 120.416 120.200 -0.018 0.000 2.047 202 E HA -0.134 4.217 4.350 0.001 0.000 0.191 202 E C 1.670 178.315 176.600 0.075 0.000 0.987 202 E CA 1.028 57.441 56.400 0.021 0.000 0.799 202 E CB -0.236 29.482 29.700 0.029 0.000 0.752 202 E HN 0.694 nan 8.360 nan 0.000 0.449 203 Y N 0.350 120.503 120.300 -0.246 0.000 2.145 203 Y HA -0.210 4.341 4.550 0.001 0.000 0.286 203 Y C 2.530 178.381 175.900 -0.082 0.000 1.145 203 Y CA 0.406 58.301 58.100 -0.341 0.000 1.148 203 Y CB 0.039 37.958 38.460 -0.902 0.000 0.981 203 Y HN 0.173 nan 8.280 nan 0.000 0.507 204 L N -0.588 120.638 121.223 0.005 0.000 2.056 204 L HA -0.143 4.198 4.340 0.001 0.000 0.207 204 L C 2.459 179.448 176.870 0.198 0.000 1.078 204 L CA 1.492 56.416 54.840 0.139 0.000 0.749 204 L CB -0.851 41.074 42.059 -0.223 0.000 0.901 204 L HN 0.297 nan 8.230 nan 0.000 0.433 205 G N -1.152 107.694 108.800 0.078 0.000 2.509 205 G HA2 -0.189 3.771 3.960 0.001 0.000 0.218 205 G HA3 -0.189 3.771 3.960 0.001 0.000 0.218 205 G C 1.590 176.510 174.900 0.034 0.000 1.124 205 G CA 0.656 45.790 45.100 0.057 0.000 0.776 205 G HN 0.519 nan 8.290 nan 0.000 0.547 206 A N 0.323 123.146 122.820 0.006 0.000 2.015 206 A HA 0.232 4.552 4.320 0.001 0.000 0.219 206 A C 1.702 179.111 177.584 -0.292 0.000 1.163 206 A CA 0.608 52.532 52.037 -0.188 0.000 0.646 206 A CB -0.351 18.442 19.000 -0.345 0.000 0.806 206 A HN 0.317 nan 8.150 nan 0.000 0.448 207 F N 0.451 120.376 119.950 -0.041 0.000 2.773 207 F HA 0.089 4.616 4.527 0.001 0.000 0.304 207 F C 2.172 177.940 175.800 -0.053 0.000 1.129 207 F CA 0.362 58.327 58.000 -0.058 0.000 1.378 207 F CB -0.106 38.857 39.000 -0.061 0.000 1.095 207 F HN 0.315 nan 8.300 nan 0.000 0.565 208 R N 0.132 120.679 120.500 0.079 0.000 2.133 208 R HA -0.196 4.144 4.340 0.001 0.000 0.247 208 R C 0.741 177.050 176.300 0.015 0.000 1.151 208 R CA 2.137 58.261 56.100 0.042 0.000 0.971 208 R CB -0.772 29.537 30.300 0.015 0.000 0.866 208 R HN 0.168 nan 8.270 nan 0.000 0.447 209 D N 0.598 120.993 120.400 -0.008 0.000 2.323 209 D HA -0.034 4.606 4.640 0.001 0.000 0.209 209 D C 1.966 178.254 176.300 -0.019 0.000 0.973 209 D CA 1.278 55.264 54.000 -0.023 0.000 0.874 209 D CB 0.516 41.289 40.800 -0.045 0.000 0.930 209 D HN 0.380 nan 8.370 nan 0.000 0.521 210 V N -2.495 117.420 119.914 0.002 0.000 2.908 210 V HA 0.283 4.403 4.120 0.001 0.000 0.240 210 V C 0.847 176.945 176.094 0.005 0.000 1.117 210 V CA 0.054 62.354 62.300 0.000 0.000 1.133 210 V CB 0.192 32.021 31.823 0.009 0.000 0.857 210 V HN -0.121 nan 8.190 nan 0.000 0.478 211 L N 1.688 122.935 121.223 0.040 0.000 2.341 211 L HA 0.801 5.142 4.340 0.001 0.000 0.267 211 L C -0.200 176.675 176.870 0.008 0.000 1.009 211 L CA -0.091 54.750 54.840 0.001 0.000 0.819 211 L CB 2.219 44.256 42.059 -0.036 0.000 1.323 211 L HN 0.487 nan 8.230 nan 0.000 0.425 212 S N 1.394 117.086 115.700 -0.013 0.000 2.667 212 S HA 0.688 5.159 4.470 0.001 0.000 0.292 212 S C -0.804 173.802 174.600 0.010 0.000 1.126 212 S CA -0.880 57.320 58.200 -0.001 0.000 0.881 212 S CB 2.016 65.207 63.200 -0.015 0.000 1.132 212 S HN 0.625 nan 8.310 nan 0.000 0.492 213 M N 2.468 122.084 119.600 0.027 0.000 2.088 213 M HA 0.352 4.832 4.480 0.001 0.000 0.346 213 M C -1.032 175.299 176.300 0.050 0.000 1.111 213 M CA -0.322 55.009 55.300 0.053 0.000 1.017 213 M CB 0.773 33.407 32.600 0.057 0.000 1.568 213 M HN 0.778 nan 8.290 nan 0.000 0.445 214 D N 5.698 126.152 120.400 0.089 0.000 2.383 214 D HA 0.060 4.700 4.640 0.001 0.000 0.245 214 D C 0.799 177.136 176.300 0.061 0.000 1.263 214 D CA 0.009 54.065 54.000 0.093 0.000 0.936 214 D CB 0.686 41.637 40.800 0.252 0.000 1.053 214 D HN 0.680 nan 8.370 nan 0.000 0.507 215 M N 3.485 123.089 119.600 0.007 0.000 2.557 215 M HA -0.098 4.382 4.480 0.001 0.000 0.259 215 M C 1.675 177.947 176.300 -0.047 0.000 1.086 215 M CA 0.296 55.592 55.300 -0.006 0.000 1.096 215 M CB -0.549 32.044 32.600 -0.012 0.000 1.424 215 M HN 0.377 nan 8.290 nan 0.000 0.488 216 L N -0.797 120.342 121.223 -0.139 0.000 2.093 216 L HA -0.134 4.207 4.340 0.001 0.000 0.208 216 L C 1.611 178.344 176.870 -0.227 0.000 1.085 216 L CA 1.927 56.602 54.840 -0.277 0.000 0.755 216 L CB -0.446 41.287 42.059 -0.543 0.000 0.904 216 L HN 0.275 nan 8.230 nan 0.000 0.435 217 Y N -2.798 117.530 120.300 0.047 0.000 2.430 217 Y HA 0.318 4.868 4.550 0.001 0.000 0.248 217 Y C 2.120 178.018 175.900 -0.003 0.000 1.108 217 Y CA 0.087 58.194 58.100 0.012 0.000 1.264 217 Y CB -0.015 38.449 38.460 0.007 0.000 1.172 217 Y HN 0.129 nan 8.280 nan 0.000 0.520 218 A N 0.209 123.114 122.820 0.143 0.000 2.123 218 A HA -0.033 4.288 4.320 0.001 0.000 0.214 218 A C 1.269 178.881 177.584 0.048 0.000 1.152 218 A CA 0.942 53.036 52.037 0.095 0.000 0.728 218 A CB -0.189 18.863 19.000 0.087 0.000 0.814 218 A HN 0.297 nan 8.150 nan 0.000 0.464 219 N N -0.536 118.187 118.700 0.038 0.000 2.204 219 N HA 0.247 4.987 4.740 0.001 0.000 0.219 219 N C 0.911 176.429 175.510 0.013 0.000 1.151 219 N CA 0.743 53.801 53.050 0.015 0.000 0.867 219 N CB 0.654 39.145 38.487 0.007 0.000 1.043 219 N HN 0.385 nan 8.380 nan 0.000 0.516 220 A N 0.280 123.117 122.820 0.029 0.000 2.251 220 A HA 0.212 4.533 4.320 0.001 0.000 0.209 220 A C 0.762 178.340 177.584 -0.010 0.000 1.187 220 A CA 0.173 52.225 52.037 0.024 0.000 0.823 220 A CB 0.157 19.199 19.000 0.071 0.000 0.846 220 A HN 0.150 nan 8.150 nan 0.000 0.486 221 S N -1.346 114.340 115.700 -0.024 0.000 2.560 221 S HA 0.311 4.781 4.470 0.001 0.000 0.283 221 S C 0.609 175.185 174.600 -0.041 0.000 1.141 221 S CA 0.398 58.571 58.200 -0.045 0.000 0.902 221 S CB 0.810 63.964 63.200 -0.078 0.000 1.104 221 S HN 0.823 nan 8.310 nan 0.000 0.454 222 S N 3.022 118.700 115.700 -0.037 0.000 2.423 222 S HA -0.124 4.347 4.470 0.001 0.000 0.231 222 S C 1.480 176.061 174.600 -0.032 0.000 1.014 222 S CA 1.069 59.247 58.200 -0.036 0.000 0.965 222 S CB -0.606 62.578 63.200 -0.026 0.000 0.785 222 S HN 0.789 nan 8.310 nan 0.000 0.495 223 Q N 0.520 120.306 119.800 -0.024 0.000 2.123 223 Q HA 0.184 4.525 4.340 0.001 0.000 0.199 223 Q C 1.910 177.906 176.000 -0.006 0.000 0.966 223 Q CA 1.215 57.016 55.803 -0.003 0.000 0.845 223 Q CB -0.262 28.479 28.738 0.004 0.000 0.907 223 Q HN 0.560 nan 8.270 nan 0.000 0.439 224 L N 0.506 121.711 121.223 -0.030 0.000 2.567 224 L HA 0.068 4.408 4.340 0.001 0.000 0.225 224 L C 0.305 177.171 176.870 -0.007 0.000 1.119 224 L CA -0.449 54.376 54.840 -0.026 0.000 0.871 224 L CB 0.044 42.044 42.059 -0.098 0.000 1.036 224 L HN 0.100 nan 8.230 nan 0.000 0.459 225 D N 2.080 122.467 120.400 -0.023 0.000 2.819 225 D HA -0.158 4.482 4.640 0.001 0.000 0.236 225 D C 0.590 176.884 176.300 -0.010 0.000 1.181 225 D CA 0.675 54.659 54.000 -0.026 0.000 0.855 225 D CB 0.241 41.005 40.800 -0.061 0.000 1.146 225 D HN 0.103 nan 8.370 nan 0.000 0.540 226 R N 1.909 122.419 120.500 0.016 0.000 3.641 226 R HA -0.190 4.151 4.340 0.001 0.000 0.286 226 R C 0.918 177.275 176.300 0.096 0.000 1.153 226 R CA 0.836 56.961 56.100 0.043 0.000 0.775 226 R CB -1.825 28.479 30.300 0.006 0.000 1.215 226 R HN 0.531 nan 8.270 nan 0.000 0.474 227 G N -0.772 108.089 108.800 0.101 0.000 3.651 227 G HA2 0.294 4.255 3.960 0.001 0.000 0.267 227 G HA3 0.294 4.255 3.960 0.001 0.000 0.267 227 G C -0.033 174.967 174.900 0.168 0.000 1.009 227 G CA -0.093 45.093 45.100 0.143 0.000 0.866 227 G HN 0.072 nan 8.290 nan 0.000 0.488 228 V N 2.875 122.888 119.914 0.166 0.000 2.353 228 V HA 0.472 4.593 4.120 0.001 0.000 0.264 228 V C -0.112 176.128 176.094 0.243 0.000 1.049 228 V CA -0.232 62.209 62.300 0.235 0.000 0.896 228 V CB 0.590 32.566 31.823 0.254 0.000 1.025 228 V HN 0.164 nan 8.190 nan 0.000 0.475 229 L N 6.321 127.697 121.223 0.254 0.000 2.333 229 L HA 0.853 5.193 4.340 0.001 0.000 0.269 229 L C -0.044 176.863 176.870 0.062 0.000 1.010 229 L CA -0.914 54.012 54.840 0.143 0.000 0.818 229 L CB 2.058 44.180 42.059 0.106 0.000 1.306 229 L HN 0.708 nan 8.230 nan 0.000 0.430 230 R N 0.405 120.842 120.500 -0.106 0.000 2.707 230 R HA 0.545 4.885 4.340 0.001 0.000 0.272 230 R C -1.093 175.110 176.300 -0.162 0.000 1.011 230 R CA -1.072 54.858 56.100 -0.283 0.000 0.893 230 R CB 1.677 31.502 30.300 -0.791 0.000 1.233 230 R HN 0.417 nan 8.270 nan 0.000 0.464 231 R N 1.521 121.941 120.500 -0.133 0.000 2.537 231 R HA 0.250 4.590 4.340 0.001 0.000 0.280 231 R C -0.377 175.873 176.300 -0.083 0.000 1.058 231 R CA 0.018 56.067 56.100 -0.084 0.000 1.057 231 R CB 1.102 31.365 30.300 -0.062 0.000 0.973 231 R HN 0.503 nan 8.270 nan 0.000 0.438 232 V N 0.000 119.878 119.914 -0.060 0.000 2.409 232 V HA 0.000 4.120 4.120 0.001 0.000 0.244 232 V CA 0.000 62.270 62.300 -0.051 0.000 1.235 232 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 232 V HN 0.000 nan 8.190 nan 0.000 0.556