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 2qbu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHGKLIGVGV GPGDSELLTL RAVNVLRSVP VICAPRSSSE RESIALSIVE DATA SEQUENCE DILTERRDGC RILDPVFPMT DDRDELESHW DSAARMVAAE LEDGRDVAFI DATA SEQUENCE TLGDPSIYST FSYLQQRIED MGFKTEMVPG VTSFTACAAT AGRTLVEGDE DATA SEQUENCE ILLVVPRVDD RFERVLRDVD ACVIMKTSRH GRRAMEVVES DPRGKDVVSV DATA SEQUENCE ANCSMDDEVV ERGFASGGGY LATTLVRF 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 0.000 176.408 176.300 0.179 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 H N 1.505 120.638 119.070 0.105 0.000 2.948 2 H HA 0.358 4.913 4.556 -0.002 0.000 0.351 2 H C 0.755 176.150 175.328 0.112 0.000 1.079 2 H CA 1.029 57.173 56.048 0.160 0.000 1.407 2 H CB 0.155 30.087 29.762 0.283 0.000 1.373 2 H HN 0.416 nan 8.280 nan 0.000 0.605 3 G N 2.105 111.012 108.800 0.178 0.000 2.554 3 G HA2 0.191 4.150 3.960 -0.002 0.000 0.238 3 G HA3 0.191 4.150 3.960 -0.002 0.000 0.238 3 G C -0.157 174.803 174.900 0.101 0.000 1.259 3 G CA -0.444 44.704 45.100 0.080 0.000 0.843 3 G HN 0.473 nan 8.290 nan 0.000 0.582 4 K N -0.059 120.393 120.400 0.086 0.000 2.156 4 K HA 0.392 4.711 4.320 -0.002 0.000 0.254 4 K C -0.753 175.894 176.600 0.078 0.000 0.950 4 K CA -0.847 55.502 56.287 0.103 0.000 0.849 4 K CB 1.988 34.551 32.500 0.105 0.000 1.100 4 K HN 0.291 nan 8.250 nan 0.000 0.434 5 L N 4.697 125.982 121.223 0.104 0.000 2.281 5 L HA 0.394 4.732 4.340 -0.002 0.000 0.285 5 L C -1.128 175.857 176.870 0.191 0.000 1.074 5 L CA 0.176 55.105 54.840 0.147 0.000 0.817 5 L CB 0.335 42.489 42.059 0.158 0.000 1.168 5 L HN 0.473 nan 8.230 nan 0.000 0.434 6 I N 5.190 125.851 120.570 0.150 0.000 2.382 6 I HA 0.414 4.583 4.170 -0.002 0.000 0.286 6 I C 0.679 176.766 176.117 -0.050 0.000 1.002 6 I CA -0.513 60.822 61.300 0.058 0.000 1.135 6 I CB 1.633 39.649 38.000 0.027 0.000 1.288 6 I HN 0.752 nan 8.210 nan 0.000 0.448 7 G N 6.129 114.681 108.800 -0.412 0.000 2.356 7 G HA2 0.488 4.447 3.960 -0.002 0.000 0.300 7 G HA3 0.488 4.447 3.960 -0.002 0.000 0.300 7 G C -0.494 174.167 174.900 -0.399 0.000 1.107 7 G CA -0.206 44.372 45.100 -0.871 0.000 0.960 7 G HN 0.369 nan 8.290 nan 0.000 0.418 8 V N 2.924 122.724 119.914 -0.192 0.000 2.334 8 V HA 0.555 4.674 4.120 -0.002 0.000 0.281 8 V C 0.983 177.015 176.094 -0.102 0.000 1.016 8 V CA -0.725 61.502 62.300 -0.122 0.000 0.832 8 V CB 1.299 33.078 31.823 -0.072 0.000 0.999 8 V HN 0.829 nan 8.190 nan 0.000 0.439 9 G N 2.833 111.573 108.800 -0.100 0.000 2.378 9 G HA2 0.372 4.331 3.960 -0.002 0.000 0.255 9 G HA3 0.372 4.331 3.960 -0.002 0.000 0.255 9 G C 0.460 175.320 174.900 -0.065 0.000 1.270 9 G CA -0.128 44.926 45.100 -0.077 0.000 0.876 9 G HN 0.552 nan 8.290 nan 0.000 0.521 10 V N 2.377 122.257 119.914 -0.057 0.000 3.528 10 V HA 0.432 4.551 4.120 -0.002 0.000 0.294 10 V C 1.523 177.590 176.094 -0.046 0.000 1.404 10 V CA 1.245 63.515 62.300 -0.051 0.000 1.065 10 V CB -0.679 31.113 31.823 -0.052 0.000 0.904 10 V HN 1.565 nan 8.190 nan 0.000 0.435 11 G N 1.724 110.493 108.800 -0.052 0.000 2.828 11 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.463 11 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.463 11 G C -1.668 173.205 174.900 -0.045 0.000 1.394 11 G CA -0.039 45.028 45.100 -0.055 0.000 0.862 11 G HN 0.165 nan 8.290 nan 0.000 0.540 12 P HA 0.168 nan 4.420 nan 0.000 0.236 12 P C 1.308 178.593 177.300 -0.025 0.000 1.177 12 P CA 2.477 65.554 63.100 -0.038 0.000 0.773 12 P CB 0.404 32.077 31.700 -0.045 0.000 0.878 13 G N -0.772 108.014 108.800 -0.024 0.000 4.366 13 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.194 13 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.194 13 G C -0.585 174.303 174.900 -0.019 0.000 1.275 13 G CA -0.177 44.913 45.100 -0.018 0.000 0.847 13 G HN 0.305 nan 8.290 nan 0.000 0.299 14 D N 1.968 122.356 120.400 -0.021 0.000 2.434 14 D HA 0.376 5.015 4.640 -0.002 0.000 0.252 14 D C 1.983 178.270 176.300 -0.022 0.000 1.185 14 D CA 0.785 54.773 54.000 -0.020 0.000 0.886 14 D CB 1.499 42.287 40.800 -0.020 0.000 1.148 14 D HN 0.325 nan 8.370 nan 0.000 0.483 15 S N 3.356 119.044 115.700 -0.019 0.000 2.419 15 S HA -0.181 4.288 4.470 -0.002 0.000 0.233 15 S C 1.249 175.837 174.600 -0.021 0.000 1.016 15 S CA 0.643 58.830 58.200 -0.020 0.000 0.974 15 S CB -0.187 63.002 63.200 -0.018 0.000 0.786 15 S HN 0.604 nan 8.310 nan 0.000 0.492 16 E N 1.190 121.378 120.200 -0.020 0.000 2.409 16 E HA 0.076 4.425 4.350 -0.002 0.000 0.198 16 E C 1.434 178.019 176.600 -0.024 0.000 1.024 16 E CA 0.468 56.856 56.400 -0.020 0.000 0.861 16 E CB -0.259 29.431 29.700 -0.018 0.000 0.788 16 E HN 0.613 nan 8.360 nan 0.000 0.521 17 L N 0.709 121.916 121.223 -0.028 0.000 2.628 17 L HA 0.156 4.495 4.340 -0.002 0.000 0.229 17 L C 0.785 177.633 176.870 -0.037 0.000 1.137 17 L CA -0.236 54.584 54.840 -0.034 0.000 0.909 17 L CB 0.052 42.088 42.059 -0.038 0.000 1.137 17 L HN -0.032 nan 8.230 nan 0.000 0.470 18 L N 0.371 121.574 121.223 -0.034 0.000 2.439 18 L HA 0.089 4.428 4.340 -0.002 0.000 0.269 18 L C 1.074 177.924 176.870 -0.033 0.000 1.179 18 L CA 0.010 54.829 54.840 -0.035 0.000 0.828 18 L CB 0.884 42.924 42.059 -0.031 0.000 1.106 18 L HN 0.177 nan 8.230 nan 0.000 0.467 19 T N -0.452 114.081 114.554 -0.036 0.000 2.868 19 T HA 0.246 4.594 4.350 -0.002 0.000 0.292 19 T C 1.404 176.088 174.700 -0.027 0.000 1.028 19 T CA -0.768 61.313 62.100 -0.032 0.000 1.059 19 T CB 0.736 69.583 68.868 -0.035 0.000 0.991 19 T HN 0.455 nan 8.240 nan 0.000 0.531 20 L N 0.281 121.491 121.223 -0.022 0.000 2.043 20 L HA -0.125 4.214 4.340 -0.002 0.000 0.212 20 L C 3.176 180.035 176.870 -0.018 0.000 1.075 20 L CA 1.747 56.576 54.840 -0.019 0.000 0.752 20 L CB -0.657 41.393 42.059 -0.016 0.000 0.891 20 L HN 0.781 nan 8.230 nan 0.000 0.432 21 R N 0.337 120.825 120.500 -0.020 0.000 2.080 21 R HA -0.210 4.129 4.340 -0.002 0.000 0.236 21 R C 2.409 178.695 176.300 -0.023 0.000 1.137 21 R CA 1.664 57.752 56.100 -0.020 0.000 0.943 21 R CB -0.337 29.950 30.300 -0.022 0.000 0.846 21 R HN 0.345 nan 8.270 nan 0.000 0.431 22 A N 0.255 123.058 122.820 -0.029 0.000 1.892 22 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 22 A C 2.315 179.883 177.584 -0.026 0.000 1.188 22 A CA 1.969 53.987 52.037 -0.032 0.000 0.631 22 A CB -0.821 18.155 19.000 -0.039 0.000 0.822 22 A HN 0.262 nan 8.150 nan 0.000 0.447 23 V N 0.905 120.805 119.914 -0.023 0.000 2.332 23 V HA -0.288 3.830 4.120 -0.002 0.000 0.248 23 V C 2.359 178.444 176.094 -0.015 0.000 1.055 23 V CA 2.219 64.507 62.300 -0.019 0.000 1.038 23 V CB -1.003 30.809 31.823 -0.018 0.000 0.651 23 V HN 0.570 nan 8.190 nan 0.000 0.450 24 N N 0.200 118.892 118.700 -0.014 0.000 2.084 24 N HA -0.125 4.614 4.740 -0.002 0.000 0.190 24 N C 1.812 177.317 175.510 -0.008 0.000 1.030 24 N CA 1.503 54.547 53.050 -0.010 0.000 0.849 24 N CB -0.624 37.858 38.487 -0.009 0.000 1.012 24 N HN 0.358 nan 8.380 nan 0.000 0.423 25 V N 1.837 121.745 119.914 -0.010 0.000 2.287 25 V HA -0.173 3.946 4.120 -0.002 0.000 0.248 25 V C 2.322 178.412 176.094 -0.006 0.000 1.053 25 V CA 1.275 63.571 62.300 -0.007 0.000 1.027 25 V CB -0.538 31.278 31.823 -0.011 0.000 0.646 25 V HN 0.256 nan 8.190 nan 0.000 0.447 26 L N -0.858 120.358 121.223 -0.012 0.000 2.291 26 L HA -0.060 4.279 4.340 -0.002 0.000 0.214 26 L C 2.606 179.471 176.870 -0.009 0.000 1.120 26 L CA 1.113 55.946 54.840 -0.012 0.000 0.799 26 L CB -0.469 41.578 42.059 -0.019 0.000 0.925 26 L HN 0.220 nan 8.230 nan 0.000 0.446 27 R N -0.520 119.975 120.500 -0.008 0.000 2.240 27 R HA -0.053 4.286 4.340 -0.002 0.000 0.203 27 R C 2.338 178.636 176.300 -0.002 0.000 1.011 27 R CA 1.244 57.341 56.100 -0.006 0.000 1.007 27 R CB 0.135 30.431 30.300 -0.006 0.000 0.911 27 R HN 0.412 nan 8.270 nan 0.000 0.468 28 S N -0.608 115.092 115.700 -0.000 0.000 2.564 28 S HA 0.051 4.520 4.470 -0.002 0.000 0.231 28 S C 0.888 175.492 174.600 0.006 0.000 1.067 28 S CA -0.310 57.892 58.200 0.003 0.000 0.908 28 S CB -0.218 62.984 63.200 0.004 0.000 0.809 28 S HN 0.023 nan 8.310 nan 0.000 0.491 29 V N 1.556 121.475 119.914 0.007 0.000 2.763 29 V HA 0.295 4.414 4.120 -0.002 0.000 0.306 29 V C -1.180 174.920 176.094 0.011 0.000 1.059 29 V CA -1.167 61.140 62.300 0.012 0.000 1.138 29 V CB -0.060 31.773 31.823 0.016 0.000 0.940 29 V HN 0.189 nan 8.190 nan 0.000 0.489 30 P HA 0.088 nan 4.420 nan 0.000 0.225 30 P C 0.170 177.476 177.300 0.011 0.000 1.156 30 P CA 0.585 63.692 63.100 0.011 0.000 0.787 30 P CB 0.296 32.003 31.700 0.012 0.000 0.802 31 V N 0.638 120.561 119.914 0.015 0.000 2.709 31 V HA 0.385 4.504 4.120 -0.002 0.000 0.308 31 V C -0.085 176.025 176.094 0.026 0.000 1.062 31 V CA -0.742 61.569 62.300 0.019 0.000 0.901 31 V CB 2.661 34.497 31.823 0.021 0.000 1.003 31 V HN -0.185 nan 8.190 nan 0.000 0.425 32 I N 3.258 123.841 120.570 0.022 0.000 2.474 32 I HA 0.476 4.644 4.170 -0.002 0.000 0.294 32 I C -0.509 175.627 176.117 0.031 0.000 1.005 32 I CA -0.322 60.989 61.300 0.020 0.000 1.113 32 I CB 1.811 39.808 38.000 -0.006 0.000 1.289 32 I HN 0.690 nan 8.210 nan 0.000 0.436 33 C N 6.435 125.766 119.300 0.052 0.000 2.251 33 C HA 0.824 5.282 4.460 -0.002 0.000 0.323 33 C C 0.310 175.238 174.990 -0.104 0.000 1.241 33 C CA -0.273 58.788 59.018 0.071 0.000 1.601 33 C CB -0.438 27.465 27.740 0.271 0.000 2.251 33 C HN 0.801 nan 8.230 nan 0.000 0.488 34 A N 8.372 131.138 122.820 -0.089 0.000 2.709 34 A HA 0.644 4.963 4.320 -0.002 0.000 0.332 34 A C -2.717 174.826 177.584 -0.068 0.000 1.241 34 A CA -1.049 50.895 52.037 -0.156 0.000 0.782 34 A CB 0.231 19.169 19.000 -0.105 0.000 1.109 34 A HN 0.714 nan 8.150 nan 0.000 0.472 35 P HA 0.328 nan 4.420 nan 0.000 0.269 35 P C -0.190 177.131 177.300 0.034 0.000 1.217 35 P CA 0.103 63.247 63.100 0.072 0.000 0.783 35 P CB 0.486 32.215 31.700 0.049 0.000 0.898 36 R N -0.631 119.922 120.500 0.089 0.000 2.739 36 R HA 0.682 5.021 4.340 -0.002 0.000 0.271 36 R C -0.686 175.649 176.300 0.058 0.000 1.010 36 R CA -0.909 55.215 56.100 0.039 0.000 0.897 36 R CB 0.903 31.205 30.300 0.004 0.000 1.236 36 R HN 0.428 nan 8.270 nan 0.000 0.466 37 S N 0.575 116.284 115.700 0.014 0.000 2.624 37 S HA 0.120 4.589 4.470 -0.002 0.000 0.263 37 S C 0.625 175.205 174.600 -0.033 0.000 1.287 37 S CA -0.162 58.036 58.200 -0.003 0.000 0.990 37 S CB 1.442 64.627 63.200 -0.025 0.000 0.950 37 S HN 0.621 nan 8.310 nan 0.000 0.561 38 S N 1.197 116.865 115.700 -0.053 0.000 2.368 38 S HA -0.087 4.381 4.470 -0.002 0.000 0.225 38 S C 1.963 176.536 174.600 -0.047 0.000 1.030 38 S CA 1.365 59.526 58.200 -0.065 0.000 0.999 38 S CB -0.663 62.494 63.200 -0.072 0.000 0.844 38 S HN 0.968 nan 8.310 nan 0.000 0.459 39 S N 0.499 116.176 115.700 -0.038 0.000 2.575 39 S HA 0.209 4.678 4.470 -0.002 0.000 0.215 39 S C 0.132 174.715 174.600 -0.027 0.000 0.966 39 S CA -0.270 57.911 58.200 -0.031 0.000 0.911 39 S CB -0.098 63.086 63.200 -0.027 0.000 0.780 39 S HN 0.387 nan 8.310 nan 0.000 0.514 40 E N 1.444 121.627 120.200 -0.028 0.000 2.289 40 E HA 0.266 4.615 4.350 -0.002 0.000 0.278 40 E C 0.849 177.436 176.600 -0.022 0.000 1.032 40 E CA -0.456 55.930 56.400 -0.023 0.000 0.854 40 E CB 0.839 30.526 29.700 -0.022 0.000 1.046 40 E HN 0.281 nan 8.360 nan 0.000 0.409 41 R N 2.496 122.985 120.500 -0.019 0.000 2.090 41 R HA -0.043 4.296 4.340 -0.002 0.000 0.228 41 R C -0.061 176.228 176.300 -0.017 0.000 1.110 41 R CA 1.264 57.353 56.100 -0.018 0.000 0.973 41 R CB 0.411 30.702 30.300 -0.015 0.000 0.869 41 R HN 0.528 nan 8.270 nan 0.000 0.440 42 E N -0.528 119.662 120.200 -0.016 0.000 2.363 42 E HA 0.103 4.452 4.350 -0.002 0.000 0.281 42 E C -1.280 175.311 176.600 -0.015 0.000 0.953 42 E CA -0.485 55.905 56.400 -0.017 0.000 0.778 42 E CB 2.051 31.741 29.700 -0.016 0.000 1.220 42 E HN 0.235 nan 8.360 nan 0.000 0.431 43 S N 1.478 117.166 115.700 -0.019 0.000 2.589 43 S HA 0.152 4.621 4.470 -0.002 0.000 0.265 43 S C 1.295 175.889 174.600 -0.011 0.000 1.342 43 S CA -0.320 57.871 58.200 -0.016 0.000 1.005 43 S CB 0.448 63.630 63.200 -0.029 0.000 0.909 43 S HN 0.561 nan 8.310 nan 0.000 0.555 44 I N 1.376 121.950 120.570 0.006 0.000 2.226 44 I HA -0.149 4.020 4.170 -0.002 0.000 0.245 44 I C 2.864 178.977 176.117 -0.006 0.000 1.100 44 I CA 1.531 62.838 61.300 0.012 0.000 1.374 44 I CB -0.965 37.061 38.000 0.043 0.000 1.057 44 I HN 0.853 nan 8.210 nan 0.000 0.413 45 A N 0.730 123.539 122.820 -0.019 0.000 1.908 45 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 45 A C 2.275 179.830 177.584 -0.049 0.000 1.181 45 A CA 1.705 53.716 52.037 -0.043 0.000 0.627 45 A CB -0.845 18.109 19.000 -0.078 0.000 0.818 45 A HN 0.375 nan 8.150 nan 0.000 0.445 46 L N 0.691 121.885 121.223 -0.049 0.000 2.046 46 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 46 L C 2.849 179.701 176.870 -0.029 0.000 1.077 46 L CA 2.596 57.411 54.840 -0.043 0.000 0.747 46 L CB -0.551 41.484 42.059 -0.040 0.000 0.896 46 L HN 0.542 nan 8.230 nan 0.000 0.432 47 S N -1.097 114.590 115.700 -0.022 0.000 2.402 47 S HA -0.155 4.314 4.470 -0.002 0.000 0.229 47 S C 2.064 176.655 174.600 -0.016 0.000 1.021 47 S CA 1.266 59.456 58.200 -0.016 0.000 0.974 47 S CB -0.892 62.302 63.200 -0.010 0.000 0.800 47 S HN 0.482 nan 8.310 nan 0.000 0.484 48 I N 2.086 122.645 120.570 -0.019 0.000 2.286 48 I HA -0.112 4.057 4.170 -0.002 0.000 0.248 48 I C 2.260 178.364 176.117 -0.023 0.000 1.115 48 I CA 1.434 62.722 61.300 -0.020 0.000 1.392 48 I CB -0.329 37.657 38.000 -0.023 0.000 1.065 48 I HN 0.431 nan 8.210 nan 0.000 0.418 49 V N -2.513 117.386 119.914 -0.026 0.000 3.596 49 V HA 0.087 4.206 4.120 -0.002 0.000 0.289 49 V C 1.829 177.911 176.094 -0.021 0.000 1.336 49 V CA 0.316 62.600 62.300 -0.026 0.000 1.137 49 V CB -0.316 31.488 31.823 -0.031 0.000 0.966 49 V HN 0.407 nan 8.190 nan 0.000 0.428 50 E N 1.506 121.695 120.200 -0.019 0.000 2.048 50 E HA -0.329 4.020 4.350 -0.002 0.000 0.202 50 E C 1.671 178.263 176.600 -0.014 0.000 1.021 50 E CA 2.494 58.884 56.400 -0.016 0.000 0.825 50 E CB -0.089 29.602 29.700 -0.014 0.000 0.756 50 E HN 0.676 nan 8.360 nan 0.000 0.454 51 D N 0.367 120.759 120.400 -0.013 0.000 2.104 51 D HA -0.164 4.475 4.640 -0.002 0.000 0.194 51 D C 2.107 178.400 176.300 -0.011 0.000 0.994 51 D CA 1.151 55.144 54.000 -0.011 0.000 0.830 51 D CB -0.364 40.430 40.800 -0.011 0.000 0.959 51 D HN 0.327 nan 8.370 nan 0.000 0.452 52 I N 0.611 121.173 120.570 -0.013 0.000 2.151 52 I HA -0.272 3.897 4.170 -0.002 0.000 0.243 52 I C 2.428 178.538 176.117 -0.011 0.000 1.080 52 I CA 0.897 62.190 61.300 -0.013 0.000 1.339 52 I CB -0.191 37.800 38.000 -0.015 0.000 1.039 52 I HN 0.016 nan 8.210 nan 0.000 0.409 53 L N 0.094 121.310 121.223 -0.012 0.000 2.093 53 L HA -0.171 4.167 4.340 -0.002 0.000 0.208 53 L C 2.734 179.598 176.870 -0.009 0.000 1.085 53 L CA 1.984 56.817 54.840 -0.011 0.000 0.755 53 L CB -0.986 41.066 42.059 -0.013 0.000 0.904 53 L HN 0.462 nan 8.230 nan 0.000 0.435 54 T N -4.324 110.225 114.554 -0.009 0.000 3.067 54 T HA -0.069 4.280 4.350 -0.002 0.000 0.261 54 T C 1.502 176.198 174.700 -0.007 0.000 1.110 54 T CA 0.444 62.539 62.100 -0.008 0.000 1.113 54 T CB -0.046 68.817 68.868 -0.008 0.000 0.917 54 T HN 0.307 nan 8.240 nan 0.000 0.499 55 E N 0.849 121.045 120.200 -0.007 0.000 2.150 55 E HA 0.030 4.379 4.350 -0.002 0.000 0.193 55 E C 0.869 177.465 176.600 -0.005 0.000 0.985 55 E CA 0.201 56.597 56.400 -0.006 0.000 0.814 55 E CB 0.005 29.701 29.700 -0.007 0.000 0.752 55 E HN 0.414 nan 8.360 nan 0.000 0.466 56 R N 1.331 121.828 120.500 -0.005 0.000 2.504 56 R HA -0.014 4.324 4.340 -0.002 0.000 0.291 56 R C 1.082 177.380 176.300 -0.003 0.000 0.974 56 R CA 0.322 56.420 56.100 -0.004 0.000 1.077 56 R CB 0.367 30.664 30.300 -0.004 0.000 0.926 56 R HN 0.191 nan 8.270 nan 0.000 0.407 57 R N 0.912 121.411 120.500 -0.002 0.000 2.115 57 R HA -0.066 4.273 4.340 -0.002 0.000 0.226 57 R C 0.634 176.933 176.300 -0.001 0.000 1.100 57 R CA 0.760 56.859 56.100 -0.002 0.000 0.980 57 R CB 0.025 30.324 30.300 -0.001 0.000 0.875 57 R HN 0.572 nan 8.270 nan 0.000 0.445 58 D N -0.015 120.385 120.400 -0.000 0.000 2.329 58 D HA 0.129 4.768 4.640 -0.002 0.000 0.246 58 D C -0.268 176.033 176.300 0.000 0.000 1.111 58 D CA 0.112 54.112 54.000 0.001 0.000 0.941 58 D CB 1.298 42.099 40.800 0.002 0.000 1.169 58 D HN 0.090 nan 8.370 nan 0.000 0.441 59 G N 0.494 109.294 108.800 0.001 0.000 2.444 59 G HA2 0.399 4.358 3.960 -0.002 0.000 0.268 59 G HA3 0.399 4.358 3.960 -0.002 0.000 0.268 59 G C -0.687 174.214 174.900 0.001 0.000 1.203 59 G CA -0.351 44.749 45.100 0.000 0.000 0.835 59 G HN 0.524 nan 8.290 nan 0.000 0.543 60 C N 2.954 122.254 119.300 -0.000 0.000 2.408 60 C HA 0.712 5.171 4.460 -0.002 0.000 0.321 60 C C 0.453 175.443 174.990 0.001 0.000 1.245 60 C CA -1.065 57.954 59.018 0.001 0.000 1.523 60 C CB 0.795 28.534 27.740 -0.001 0.000 2.178 60 C HN 0.850 nan 8.230 nan 0.000 0.488 61 R N 5.032 125.534 120.500 0.004 0.000 2.265 61 R HA 0.571 4.910 4.340 -0.002 0.000 0.314 61 R C -1.057 175.246 176.300 0.006 0.000 1.053 61 R CA -0.208 55.894 56.100 0.004 0.000 0.931 61 R CB 0.423 30.727 30.300 0.006 0.000 1.024 61 R HN 0.801 nan 8.270 nan 0.000 0.457 62 I N 6.412 126.983 120.570 0.003 0.000 2.330 62 I HA 0.205 4.374 4.170 -0.002 0.000 0.289 62 I C -0.271 175.851 176.117 0.009 0.000 1.001 62 I CA -0.537 60.765 61.300 0.003 0.000 1.193 62 I CB 1.477 39.474 38.000 -0.005 0.000 1.345 62 I HN 0.425 nan 8.210 nan 0.000 0.461 63 L N 6.613 127.848 121.223 0.021 0.000 2.264 63 L HA 0.355 4.694 4.340 -0.002 0.000 0.289 63 L C -0.544 176.346 176.870 0.033 0.000 1.044 63 L CA -0.490 54.370 54.840 0.033 0.000 0.807 63 L CB 0.761 42.857 42.059 0.061 0.000 1.192 63 L HN 0.628 nan 8.230 nan 0.000 0.425 64 D N 3.183 123.595 120.400 0.020 0.000 2.607 64 D HA 0.238 4.877 4.640 -0.002 0.000 0.318 64 D C -2.626 173.681 176.300 0.011 0.000 1.212 64 D CA -1.724 52.286 54.000 0.017 0.000 0.861 64 D CB 0.650 41.447 40.800 -0.004 0.000 1.064 64 D HN 0.145 nan 8.370 nan 0.000 0.500 65 P HA 0.025 nan 4.420 nan 0.000 0.268 65 P C 0.078 177.318 177.300 -0.099 0.000 1.205 65 P CA -0.334 62.737 63.100 -0.047 0.000 0.771 65 P CB 1.429 33.142 31.700 0.022 0.000 0.858 66 V N 4.395 124.114 119.914 -0.325 0.000 2.465 66 V HA 0.257 4.376 4.120 -0.002 0.000 0.279 66 V C 0.028 175.721 176.094 -0.669 0.000 1.045 66 V CA -0.029 62.081 62.300 -0.317 0.000 0.938 66 V CB 0.105 31.766 31.823 -0.271 0.000 0.986 66 V HN 0.352 nan 8.190 nan 0.000 0.467 67 F N 5.623 125.386 119.950 -0.311 0.000 2.434 67 F HA 0.453 4.979 4.527 -0.002 0.000 0.367 67 F C -2.219 173.456 175.800 -0.209 0.000 1.093 67 F CA -2.465 55.342 58.000 -0.321 0.000 1.085 67 F CB 1.447 40.292 39.000 -0.259 0.000 1.322 67 F HN 0.344 nan 8.300 nan 0.000 0.452 68 P HA 0.109 nan 4.420 nan 0.000 0.265 68 P C 0.797 178.109 177.300 0.021 0.000 1.193 68 P CA 0.078 63.148 63.100 -0.051 0.000 0.765 68 P CB 0.716 32.386 31.700 -0.049 0.000 0.823 69 M N 1.070 120.674 119.600 0.007 0.000 2.539 69 M HA -0.110 4.369 4.480 -0.002 0.000 0.261 69 M C 1.555 177.871 176.300 0.026 0.000 1.069 69 M CA 1.497 56.803 55.300 0.011 0.000 1.081 69 M CB -0.467 32.122 32.600 -0.017 0.000 1.412 69 M HN 0.334 nan 8.290 nan 0.000 0.482 70 T N -0.679 113.892 114.554 0.028 0.000 3.086 70 T HA 0.024 4.373 4.350 -0.002 0.000 0.250 70 T C -0.134 174.595 174.700 0.048 0.000 1.074 70 T CA -0.183 61.935 62.100 0.030 0.000 0.988 70 T CB -0.073 68.806 68.868 0.018 0.000 0.988 70 T HN 0.160 nan 8.240 nan 0.000 0.530 71 D N 3.642 124.088 120.400 0.076 0.000 2.533 71 D HA 0.095 4.734 4.640 -0.002 0.000 0.236 71 D C 0.220 176.561 176.300 0.068 0.000 1.137 71 D CA 0.261 54.319 54.000 0.097 0.000 0.867 71 D CB 0.600 41.501 40.800 0.167 0.000 1.170 71 D HN 0.540 nan 8.370 nan 0.000 0.474 72 D N 0.093 120.520 120.400 0.044 0.000 2.411 72 D HA 0.083 4.722 4.640 -0.002 0.000 0.251 72 D C 1.243 177.564 176.300 0.035 0.000 1.201 72 D CA -0.625 53.395 54.000 0.033 0.000 0.996 72 D CB 0.594 41.404 40.800 0.018 0.000 1.101 72 D HN 0.387 nan 8.370 nan 0.000 0.504 73 R N 0.027 120.544 120.500 0.028 0.000 2.117 73 R HA -0.197 4.142 4.340 -0.002 0.000 0.243 73 R C 0.616 176.926 176.300 0.016 0.000 1.143 73 R CA 1.480 57.595 56.100 0.025 0.000 0.968 73 R CB -0.670 29.640 30.300 0.016 0.000 0.863 73 R HN 0.342 nan 8.270 nan 0.000 0.444 74 D N 0.907 121.307 120.400 0.000 0.000 2.149 74 D HA -0.097 4.542 4.640 -0.002 0.000 0.201 74 D C 1.765 178.033 176.300 -0.053 0.000 0.972 74 D CA 1.270 55.259 54.000 -0.018 0.000 0.835 74 D CB -0.110 40.676 40.800 -0.023 0.000 0.966 74 D HN 0.492 nan 8.370 nan 0.000 0.476 75 E N 0.131 120.289 120.200 -0.070 0.000 2.107 75 E HA -0.103 4.246 4.350 -0.002 0.000 0.191 75 E C 1.990 178.480 176.600 -0.183 0.000 0.982 75 E CA 0.134 56.421 56.400 -0.188 0.000 0.809 75 E CB 0.022 29.649 29.700 -0.121 0.000 0.756 75 E HN 0.080 nan 8.360 nan 0.000 0.459 76 L N 1.812 123.057 121.223 0.037 0.000 2.017 76 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 76 L C 2.339 179.337 176.870 0.212 0.000 1.073 76 L CA 1.996 56.949 54.840 0.187 0.000 0.745 76 L CB -0.417 41.763 42.059 0.202 0.000 0.894 76 L HN 0.098 nan 8.230 nan 0.000 0.432 77 E N -1.287 118.988 120.200 0.126 0.000 2.085 77 E HA -0.271 4.078 4.350 -0.002 0.000 0.194 77 E C 2.207 178.877 176.600 0.116 0.000 0.994 77 E CA 1.481 57.965 56.400 0.139 0.000 0.801 77 E CB -0.262 29.470 29.700 0.052 0.000 0.743 77 E HN 0.555 nan 8.360 nan 0.000 0.453 78 S N -0.876 114.811 115.700 -0.021 0.000 2.402 78 S HA -0.144 4.325 4.470 -0.002 0.000 0.229 78 S C 1.633 176.170 174.600 -0.105 0.000 1.021 78 S CA 1.206 59.352 58.200 -0.091 0.000 0.974 78 S CB -0.372 62.711 63.200 -0.196 0.000 0.800 78 S HN 0.498 nan 8.310 nan 0.000 0.484 79 H N -1.781 117.241 119.070 -0.079 0.000 2.462 79 H HA 0.028 4.583 4.556 -0.002 0.000 0.292 79 H C 1.538 176.730 175.328 -0.226 0.000 1.049 79 H CA 1.413 57.271 56.048 -0.317 0.000 1.334 79 H CB -0.063 29.314 29.762 -0.641 0.000 1.404 79 H HN 0.494 nan 8.280 nan 0.000 0.544 80 W N 1.186 122.661 121.300 0.291 0.000 2.418 80 W HA -0.119 4.540 4.660 -0.002 0.000 0.292 80 W C 1.709 178.328 176.519 0.168 0.000 1.213 80 W CA 0.328 57.869 57.345 0.327 0.000 1.283 80 W CB 0.171 29.785 29.460 0.257 0.000 1.119 80 W HN 0.166 nan 8.180 nan 0.000 0.542 81 D N -0.216 120.366 120.400 0.303 0.000 2.106 81 D HA -0.224 4.414 4.640 -0.002 0.000 0.191 81 D C 2.292 178.676 176.300 0.140 0.000 0.997 81 D CA 2.320 56.426 54.000 0.178 0.000 0.834 81 D CB -0.975 39.884 40.800 0.098 0.000 0.956 81 D HN 0.161 nan 8.370 nan 0.000 0.448 82 S N 0.190 115.946 115.700 0.092 0.000 2.436 82 S HA 0.087 4.556 4.470 -0.002 0.000 0.228 82 S C 2.108 176.750 174.600 0.071 0.000 1.014 82 S CA 0.929 59.161 58.200 0.053 0.000 0.950 82 S CB -0.052 63.153 63.200 0.008 0.000 0.784 82 S HN 0.223 nan 8.310 nan 0.000 0.504 83 A N 2.287 125.175 122.820 0.113 0.000 1.883 83 A HA 0.215 4.534 4.320 -0.002 0.000 0.217 83 A C 2.579 180.303 177.584 0.235 0.000 1.186 83 A CA 1.915 54.071 52.037 0.198 0.000 0.624 83 A CB -1.588 17.628 19.000 0.359 0.000 0.822 83 A HN 0.944 nan 8.150 nan 0.000 0.444 84 A N -0.597 122.380 122.820 0.262 0.000 1.933 84 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 84 A C 2.248 179.898 177.584 0.110 0.000 1.175 84 A CA 1.476 53.624 52.037 0.185 0.000 0.628 84 A CB -0.449 18.657 19.000 0.178 0.000 0.814 84 A HN 0.548 nan 8.150 nan 0.000 0.444 85 R N -0.495 120.065 120.500 0.099 0.000 2.075 85 R HA -0.149 4.190 4.340 -0.002 0.000 0.232 85 R C 2.400 178.724 176.300 0.040 0.000 1.126 85 R CA 1.831 57.970 56.100 0.065 0.000 0.963 85 R CB -0.513 29.820 30.300 0.056 0.000 0.858 85 R HN 0.847 nan 8.270 nan 0.000 0.435 86 M N -0.822 118.806 119.600 0.048 0.000 2.175 86 M HA -0.042 4.437 4.480 -0.002 0.000 0.264 86 M C 1.969 178.282 176.300 0.021 0.000 1.063 86 M CA 1.510 56.829 55.300 0.032 0.000 1.119 86 M CB -0.393 32.227 32.600 0.035 0.000 1.377 86 M HN -0.163 nan 8.290 nan 0.000 0.415 87 V N 1.704 121.643 119.914 0.042 0.000 2.307 87 V HA -0.172 3.947 4.120 -0.002 0.000 0.245 87 V C 3.028 179.051 176.094 -0.118 0.000 1.045 87 V CA 2.059 64.365 62.300 0.011 0.000 1.024 87 V CB -1.132 30.738 31.823 0.078 0.000 0.651 87 V HN 0.658 nan 8.190 nan 0.000 0.449 88 A N -0.227 122.505 122.820 -0.146 0.000 2.015 88 A HA -0.032 4.287 4.320 -0.002 0.000 0.219 88 A C 2.361 179.788 177.584 -0.263 0.000 1.163 88 A CA 1.759 53.591 52.037 -0.341 0.000 0.646 88 A CB -0.563 18.381 19.000 -0.094 0.000 0.806 88 A HN 0.557 nan 8.150 nan 0.000 0.448 89 A N -0.159 122.595 122.820 -0.109 0.000 1.930 89 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 89 A C 1.945 179.481 177.584 -0.081 0.000 1.175 89 A CA 1.550 53.551 52.037 -0.060 0.000 0.627 89 A CB -0.321 18.668 19.000 -0.020 0.000 0.815 89 A HN 0.457 nan 8.150 nan 0.000 0.443 90 E N 0.518 120.660 120.200 -0.096 0.000 2.017 90 E HA -0.159 4.189 4.350 -0.002 0.000 0.193 90 E C 2.082 178.603 176.600 -0.131 0.000 0.997 90 E CA 1.305 57.656 56.400 -0.082 0.000 0.804 90 E CB -0.711 28.957 29.700 -0.054 0.000 0.757 90 E HN 0.686 nan 8.360 nan 0.000 0.448 91 L N 0.825 121.887 121.223 -0.268 0.000 2.079 91 L HA -0.177 4.161 4.340 -0.002 0.000 0.210 91 L C 2.439 179.147 176.870 -0.270 0.000 1.081 91 L CA 1.284 55.908 54.840 -0.361 0.000 0.752 91 L CB -0.534 41.039 42.059 -0.809 0.000 0.896 91 L HN 0.086 nan 8.230 nan 0.000 0.433 92 E N 0.045 120.092 120.200 -0.255 0.000 2.153 92 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 92 E C 0.952 177.556 176.600 0.007 0.000 0.988 92 E CA 1.038 57.401 56.400 -0.061 0.000 0.811 92 E CB 0.090 29.798 29.700 0.014 0.000 0.746 92 E HN 0.386 nan 8.360 nan 0.000 0.466 93 D N -1.320 119.075 120.400 -0.008 0.000 2.336 93 D HA 0.104 4.743 4.640 -0.002 0.000 0.228 93 D C 0.654 176.978 176.300 0.039 0.000 1.120 93 D CA 0.614 54.627 54.000 0.023 0.000 0.839 93 D CB 0.628 41.434 40.800 0.010 0.000 0.932 93 D HN 0.281 nan 8.370 nan 0.000 0.509 94 G N 1.126 109.960 108.800 0.056 0.000 2.159 94 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.256 94 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.256 94 G C 0.250 175.180 174.900 0.050 0.000 0.977 94 G CA -0.352 44.797 45.100 0.082 0.000 0.652 94 G HN 0.330 nan 8.290 nan 0.000 0.531 95 R N 0.940 121.450 120.500 0.018 0.000 2.295 95 R HA 0.495 4.833 4.340 -0.002 0.000 0.324 95 R C -0.758 175.544 176.300 0.003 0.000 0.968 95 R CA -0.933 55.174 56.100 0.011 0.000 0.837 95 R CB 1.065 31.367 30.300 0.003 0.000 1.133 95 R HN 0.094 nan 8.270 nan 0.000 0.450 96 D N 1.814 122.226 120.400 0.020 0.000 2.443 96 D HA 0.087 4.726 4.640 -0.002 0.000 0.239 96 D C -0.340 175.976 176.300 0.026 0.000 1.136 96 D CA 0.266 54.282 54.000 0.027 0.000 0.879 96 D CB 1.151 41.972 40.800 0.035 0.000 1.195 96 D HN 0.059 nan 8.370 nan 0.000 0.443 97 V N 1.415 121.353 119.914 0.040 0.000 2.487 97 V HA 0.552 4.671 4.120 -0.002 0.000 0.298 97 V C 0.060 176.215 176.094 0.101 0.000 1.028 97 V CA -1.017 61.322 62.300 0.065 0.000 0.860 97 V CB 1.661 33.528 31.823 0.073 0.000 0.991 97 V HN 0.645 nan 8.190 nan 0.000 0.427 98 A N 4.901 127.773 122.820 0.087 0.000 2.260 98 A HA 0.665 4.984 4.320 -0.002 0.000 0.312 98 A C -0.771 176.896 177.584 0.138 0.000 1.321 98 A CA -0.302 51.788 52.037 0.088 0.000 0.928 98 A CB 0.032 19.049 19.000 0.030 0.000 1.158 98 A HN 0.795 nan 8.150 nan 0.000 0.542 99 F N 5.653 125.627 119.950 0.041 0.000 2.404 99 F HA 0.467 4.993 4.527 -0.002 0.000 0.359 99 F C 0.403 176.199 175.800 -0.007 0.000 1.134 99 F CA -0.971 57.079 58.000 0.084 0.000 1.160 99 F CB 0.303 39.450 39.000 0.244 0.000 1.186 99 F HN 0.575 nan 8.300 nan 0.000 0.526 100 I N 3.964 124.350 120.570 -0.306 0.000 2.474 100 I HA 0.512 4.681 4.170 -0.002 0.000 0.287 100 I C -0.331 175.601 176.117 -0.309 0.000 1.048 100 I CA -0.304 60.855 61.300 -0.234 0.000 1.383 100 I CB 1.335 39.242 38.000 -0.156 0.000 1.412 100 I HN 0.602 nan 8.210 nan 0.000 0.531 101 T N 4.177 118.655 114.554 -0.126 0.000 2.879 101 T HA 0.420 4.769 4.350 -0.002 0.000 0.290 101 T C -0.491 174.194 174.700 -0.026 0.000 0.993 101 T CA -0.820 61.257 62.100 -0.038 0.000 0.975 101 T CB 1.487 70.397 68.868 0.070 0.000 0.981 101 T HN 0.684 nan 8.240 nan 0.000 0.439 102 L N 4.655 125.876 121.223 -0.003 0.000 2.615 102 L HA 0.394 4.733 4.340 -0.002 0.000 0.284 102 L C 1.361 178.231 176.870 0.000 0.000 1.237 102 L CA 2.598 57.442 54.840 0.006 0.000 0.905 102 L CB -0.781 41.303 42.059 0.041 0.000 1.149 102 L HN 1.398 nan 8.230 nan 0.000 0.499 103 G N 3.797 112.581 108.800 -0.027 0.000 2.557 103 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.292 103 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.292 103 G C -0.199 174.664 174.900 -0.062 0.000 1.162 103 G CA 0.361 45.430 45.100 -0.052 0.000 0.964 103 G HN 0.977 nan 8.290 nan 0.000 0.541 104 D N 1.788 122.149 120.400 -0.064 0.000 2.350 104 D HA 0.482 5.121 4.640 -0.002 0.000 0.245 104 D C -1.442 174.834 176.300 -0.039 0.000 1.036 104 D CA -1.394 52.564 54.000 -0.070 0.000 0.848 104 D CB 2.360 43.100 40.800 -0.101 0.000 1.307 104 D HN 0.127 nan 8.370 nan 0.000 0.469 105 P HA -0.044 nan 4.420 nan 0.000 0.242 105 P C 0.871 178.167 177.300 -0.008 0.000 1.197 105 P CA 0.462 63.534 63.100 -0.046 0.000 0.765 105 P CB 0.194 31.774 31.700 -0.201 0.000 0.936 106 S N -1.587 114.095 115.700 -0.031 0.000 2.540 106 S HA 0.152 4.621 4.470 -0.002 0.000 0.218 106 S C 0.796 175.339 174.600 -0.094 0.000 0.977 106 S CA -0.263 57.913 58.200 -0.041 0.000 0.918 106 S CB -0.214 62.964 63.200 -0.037 0.000 0.806 106 S HN -0.113 nan 8.310 nan 0.000 0.496 107 I N 2.913 123.437 120.570 -0.076 0.000 2.428 107 I HA 0.351 4.520 4.170 -0.002 0.000 0.279 107 I C -0.726 175.369 176.117 -0.036 0.000 1.040 107 I CA -0.947 60.274 61.300 -0.131 0.000 1.171 107 I CB -0.846 37.177 38.000 0.037 0.000 1.312 107 I HN 0.184 nan 8.210 nan 0.000 0.470 108 Y N 2.747 123.083 120.300 0.060 0.000 3.152 108 Y HA -0.289 4.259 4.550 -0.002 0.000 0.212 108 Y C 1.876 177.821 175.900 0.075 0.000 1.198 108 Y CA 0.849 58.987 58.100 0.063 0.000 1.220 108 Y CB -2.173 36.344 38.460 0.094 0.000 1.326 108 Y HN 0.705 nan 8.280 nan 0.000 0.562 109 S N -1.882 113.892 115.700 0.124 0.000 2.503 109 S HA 0.071 4.539 4.470 -0.002 0.000 0.217 109 S C 1.590 176.312 174.600 0.203 0.000 0.999 109 S CA 0.862 59.166 58.200 0.173 0.000 0.914 109 S CB 0.011 63.313 63.200 0.169 0.000 0.782 109 S HN 1.234 nan 8.310 nan 0.000 0.520 110 T N -2.171 112.380 114.554 -0.005 0.000 7.013 110 T HA -0.322 4.027 4.350 -0.002 0.000 0.288 110 T C 0.517 174.956 174.700 -0.435 0.000 2.146 110 T CA 1.145 63.120 62.100 -0.209 0.000 3.498 110 T CB -2.976 66.099 68.868 0.346 0.000 1.517 110 T HN 0.542 nan 8.240 nan 0.000 1.113 111 F N 3.656 123.388 119.950 -0.363 0.000 2.120 111 F HA -0.078 4.448 4.527 -0.002 0.000 0.300 111 F C 2.456 177.872 175.800 -0.640 0.000 1.095 111 F CA 2.538 60.189 58.000 -0.582 0.000 1.249 111 F CB -0.659 38.174 39.000 -0.278 0.000 0.995 111 F HN 0.629 nan 8.300 nan 0.000 0.480 112 S N -1.073 114.190 115.700 -0.729 0.000 2.423 112 S HA -0.236 4.233 4.470 -0.002 0.000 0.231 112 S C 1.984 176.185 174.600 -0.665 0.000 1.014 112 S CA 1.207 58.984 58.200 -0.705 0.000 0.965 112 S CB -1.446 61.483 63.200 -0.451 0.000 0.785 112 S HN 0.621 nan 8.310 nan 0.000 0.495 113 Y N 0.843 120.689 120.300 -0.757 0.000 2.200 113 Y HA -0.009 4.540 4.550 -0.002 0.000 0.290 113 Y C 2.539 177.916 175.900 -0.871 0.000 1.137 113 Y CA 0.541 58.090 58.100 -0.918 0.000 1.163 113 Y CB -0.330 37.199 38.460 -1.553 0.000 0.988 113 Y HN 0.272 nan 8.280 nan 0.000 0.518 114 L N 0.598 121.277 121.223 -0.905 0.000 2.044 114 L HA -0.197 4.142 4.340 -0.002 0.000 0.205 114 L C 2.469 179.041 176.870 -0.496 0.000 1.075 114 L CA 1.697 56.232 54.840 -0.508 0.000 0.747 114 L CB -0.954 40.820 42.059 -0.475 0.000 0.903 114 L HN 0.229 nan 8.230 nan 0.000 0.435 115 Q N -1.002 118.290 119.800 -0.847 0.000 2.061 115 Q HA -0.257 4.082 4.340 -0.002 0.000 0.204 115 Q C 2.057 177.838 176.000 -0.364 0.000 0.984 115 Q CA 2.106 57.458 55.803 -0.751 0.000 0.846 115 Q CB -0.118 27.918 28.738 -1.170 0.000 0.902 115 Q HN 0.661 nan 8.270 nan 0.000 0.421 116 Q N -0.007 119.604 119.800 -0.315 0.000 2.096 116 Q HA -0.183 4.156 4.340 -0.002 0.000 0.204 116 Q C 2.143 178.084 176.000 -0.097 0.000 0.982 116 Q CA 1.363 57.066 55.803 -0.167 0.000 0.850 116 Q CB -0.284 28.378 28.738 -0.127 0.000 0.901 116 Q HN 0.397 nan 8.270 nan 0.000 0.422 117 R N 0.082 120.528 120.500 -0.090 0.000 2.075 117 R HA -0.053 4.286 4.340 -0.002 0.000 0.232 117 R C 2.355 178.674 176.300 0.032 0.000 1.126 117 R CA 0.912 57.007 56.100 -0.008 0.000 0.963 117 R CB -0.128 30.192 30.300 0.035 0.000 0.858 117 R HN 0.195 nan 8.270 nan 0.000 0.435 118 I N 1.251 121.829 120.570 0.013 0.000 2.315 118 I HA -0.190 3.979 4.170 -0.002 0.000 0.248 118 I C 1.853 178.066 176.117 0.161 0.000 1.117 118 I CA 1.542 62.909 61.300 0.110 0.000 1.404 118 I CB -0.819 37.205 38.000 0.040 0.000 1.071 118 I HN 0.256 nan 8.210 nan 0.000 0.419 119 E N 0.415 120.645 120.200 0.050 0.000 2.152 119 E HA -0.190 4.159 4.350 -0.002 0.000 0.192 119 E C 1.507 178.118 176.600 0.017 0.000 0.983 119 E CA 0.829 57.254 56.400 0.041 0.000 0.818 119 E CB 0.020 29.718 29.700 -0.004 0.000 0.758 119 E HN 0.426 nan 8.360 nan 0.000 0.467 120 D N 0.571 120.977 120.400 0.011 0.000 2.178 120 D HA -0.101 4.538 4.640 -0.002 0.000 0.202 120 D C 1.509 177.807 176.300 -0.002 0.000 0.974 120 D CA 1.005 55.006 54.000 0.001 0.000 0.841 120 D CB -0.029 40.772 40.800 0.002 0.000 0.953 120 D HN 0.195 nan 8.370 nan 0.000 0.478 121 M N -0.738 118.882 119.600 0.034 0.000 2.682 121 M HA 0.145 4.624 4.480 -0.002 0.000 0.235 121 M C 1.083 177.241 176.300 -0.238 0.000 1.114 121 M CA 0.496 55.796 55.300 0.001 0.000 1.053 121 M CB 0.409 33.128 32.600 0.199 0.000 1.599 121 M HN 0.077 nan 8.290 nan 0.000 0.520 122 G N 0.506 109.199 108.800 -0.179 0.000 2.143 122 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.249 122 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.249 122 G C -0.084 174.632 174.900 -0.308 0.000 0.981 122 G CA -0.384 44.565 45.100 -0.252 0.000 0.665 122 G HN 0.423 nan 8.290 nan 0.000 0.528 123 F N 0.607 120.590 119.950 0.056 0.000 2.378 123 F HA 0.629 5.155 4.527 -0.002 0.000 0.325 123 F C 1.089 176.926 175.800 0.062 0.000 1.097 123 F CA -0.598 57.449 58.000 0.079 0.000 1.079 123 F CB 0.976 39.999 39.000 0.038 0.000 1.240 123 F HN -0.173 nan 8.300 nan 0.000 0.519 124 K N 0.516 121.095 120.400 0.297 0.000 2.098 124 K HA 0.574 4.893 4.320 -0.002 0.000 0.258 124 K C -0.744 175.955 176.600 0.164 0.000 0.973 124 K CA -0.647 55.746 56.287 0.177 0.000 0.898 124 K CB 1.742 34.328 32.500 0.143 0.000 1.057 124 K HN 0.559 nan 8.250 nan 0.000 0.447 125 T N 1.657 116.289 114.554 0.130 0.000 2.909 125 T HA 0.330 4.679 4.350 -0.002 0.000 0.299 125 T C -1.245 173.537 174.700 0.137 0.000 1.073 125 T CA -0.711 61.480 62.100 0.151 0.000 0.999 125 T CB 1.636 70.581 68.868 0.127 0.000 1.098 125 T HN 0.513 nan 8.240 nan 0.000 0.477 126 E N 1.543 121.832 120.200 0.150 0.000 2.429 126 E HA 0.645 4.994 4.350 -0.002 0.000 0.276 126 E C -1.233 175.389 176.600 0.036 0.000 0.953 126 E CA -0.844 55.607 56.400 0.085 0.000 0.787 126 E CB 2.615 32.345 29.700 0.050 0.000 1.307 126 E HN 0.400 nan 8.360 nan 0.000 0.458 127 M N 1.343 120.932 119.600 -0.019 0.000 2.386 127 M HA 0.389 4.868 4.480 -0.002 0.000 0.293 127 M C -1.385 174.862 176.300 -0.089 0.000 1.120 127 M CA -0.891 54.337 55.300 -0.119 0.000 0.909 127 M CB 2.509 35.051 32.600 -0.097 0.000 1.661 127 M HN 0.145 nan 8.290 nan 0.000 0.452 128 V N 4.236 124.080 119.914 -0.116 0.000 2.347 128 V HA 0.461 4.580 4.120 -0.002 0.000 0.280 128 V C -2.087 173.954 176.094 -0.089 0.000 1.021 128 V CA -1.515 60.737 62.300 -0.081 0.000 0.847 128 V CB 1.088 32.870 31.823 -0.069 0.000 0.990 128 V HN 0.623 nan 8.190 nan 0.000 0.444 129 P HA 0.386 nan 4.420 nan 0.000 0.272 129 P C -0.029 177.229 177.300 -0.071 0.000 1.230 129 P CA 0.198 63.256 63.100 -0.070 0.000 0.788 129 P CB 1.472 33.138 31.700 -0.056 0.000 0.949 130 G N -0.407 108.345 108.800 -0.079 0.000 2.798 130 G HA2 0.442 4.401 3.960 -0.002 0.000 0.286 130 G HA3 0.442 4.401 3.960 -0.002 0.000 0.286 130 G C -1.107 173.733 174.900 -0.100 0.000 1.389 130 G CA -0.722 44.330 45.100 -0.080 0.000 0.894 130 G HN 0.310 nan 8.290 nan 0.000 0.488 131 V N 1.047 120.902 119.914 -0.098 0.000 2.450 131 V HA 0.239 4.358 4.120 -0.002 0.000 0.281 131 V C 1.237 177.232 176.094 -0.166 0.000 1.019 131 V CA 0.151 62.376 62.300 -0.125 0.000 1.062 131 V CB 0.648 32.414 31.823 -0.095 0.000 0.979 131 V HN 0.758 nan 8.190 nan 0.000 0.477 132 T N 3.832 118.225 114.554 -0.270 0.000 2.899 132 T HA 0.122 4.471 4.350 -0.002 0.000 0.295 132 T C 1.512 176.009 174.700 -0.338 0.000 1.033 132 T CA 0.148 62.028 62.100 -0.367 0.000 1.084 132 T CB 1.023 69.480 68.868 -0.686 0.000 0.979 132 T HN 1.010 nan 8.240 nan 0.000 0.532 133 S N 3.886 119.459 115.700 -0.211 0.000 2.383 133 S HA -0.165 4.304 4.470 -0.002 0.000 0.229 133 S C 1.849 176.416 174.600 -0.054 0.000 1.030 133 S CA 1.782 59.926 58.200 -0.094 0.000 1.002 133 S CB -0.944 62.246 63.200 -0.016 0.000 0.829 133 S HN 0.871 nan 8.310 nan 0.000 0.467 134 F N 3.478 123.427 119.950 -0.001 0.000 2.234 134 F HA 0.059 4.585 4.527 -0.001 0.000 0.299 134 F C 2.481 178.275 175.800 -0.010 0.000 1.087 134 F CA 1.121 59.119 58.000 -0.005 0.000 1.340 134 F CB -1.823 37.184 39.000 0.011 0.000 1.031 134 F HN 0.340 nan 8.300 nan 0.000 0.500 135 T N -1.751 112.730 114.554 -0.121 0.000 2.942 135 T HA 0.190 4.539 4.350 -0.002 0.000 0.265 135 T C 2.103 176.782 174.700 -0.034 0.000 1.062 135 T CA 0.713 62.794 62.100 -0.031 0.000 1.139 135 T CB -0.884 67.914 68.868 -0.117 0.000 0.883 135 T HN 0.368 nan 8.240 nan 0.000 0.468 136 A N 0.722 123.499 122.820 -0.072 0.000 1.933 136 A HA -0.001 4.318 4.320 -0.002 0.000 0.218 136 A C 2.704 180.278 177.584 -0.018 0.000 1.175 136 A CA 1.385 53.394 52.037 -0.047 0.000 0.628 136 A CB -1.416 17.547 19.000 -0.061 0.000 0.814 136 A HN 0.697 nan 8.150 nan 0.000 0.444 137 C N -1.081 118.221 119.300 0.002 0.000 2.446 137 C HA 0.094 4.553 4.460 -0.002 0.000 0.277 137 C C 3.314 178.311 174.990 0.010 0.000 1.275 137 C CA 0.639 59.663 59.018 0.010 0.000 1.727 137 C CB -1.330 26.426 27.740 0.027 0.000 2.010 137 C HN 0.710 nan 8.230 nan 0.000 0.486 138 A N 0.831 123.670 122.820 0.031 0.000 1.883 138 A HA -0.044 4.274 4.320 -0.002 0.000 0.217 138 A C 2.375 179.962 177.584 0.005 0.000 1.186 138 A CA 2.370 54.420 52.037 0.022 0.000 0.624 138 A CB -1.014 18.015 19.000 0.049 0.000 0.822 138 A HN 0.592 nan 8.150 nan 0.000 0.444 139 A N -1.661 121.160 122.820 0.001 0.000 1.865 139 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 139 A C 2.400 179.978 177.584 -0.010 0.000 1.191 139 A CA 2.512 54.545 52.037 -0.007 0.000 0.623 139 A CB -1.388 17.604 19.000 -0.013 0.000 0.826 139 A HN 0.460 nan 8.150 nan 0.000 0.444 140 T N -0.619 113.928 114.554 -0.012 0.000 2.833 140 T HA 0.043 4.392 4.350 -0.002 0.000 0.269 140 T C 1.760 176.451 174.700 -0.015 0.000 1.054 140 T CA 1.598 63.690 62.100 -0.014 0.000 1.135 140 T CB -0.384 68.475 68.868 -0.015 0.000 0.869 140 T HN 0.531 nan 8.240 nan 0.000 0.466 141 A N -0.139 122.672 122.820 -0.016 0.000 2.206 141 A HA 0.461 4.779 4.320 -0.002 0.000 0.211 141 A C 1.777 179.350 177.584 -0.018 0.000 1.158 141 A CA 0.999 53.023 52.037 -0.021 0.000 0.761 141 A CB -0.897 18.087 19.000 -0.028 0.000 0.801 141 A HN 1.009 nan 8.150 nan 0.000 0.473 142 G N -0.811 107.981 108.800 -0.013 0.000 2.221 142 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.265 142 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.265 142 G C 0.092 174.985 174.900 -0.011 0.000 1.041 142 G CA 0.546 45.639 45.100 -0.011 0.000 0.807 142 G HN 0.674 nan 8.290 nan 0.000 0.502 143 R N -0.786 119.708 120.500 -0.010 0.000 2.750 143 R HA 0.646 4.985 4.340 -0.002 0.000 0.281 143 R C -0.125 176.175 176.300 -0.001 0.000 0.972 143 R CA -0.553 55.541 56.100 -0.010 0.000 0.912 143 R CB 1.618 31.905 30.300 -0.021 0.000 1.187 143 R HN 0.130 nan 8.270 nan 0.000 0.464 144 T N 1.753 116.308 114.554 0.001 0.000 2.922 144 T HA 0.313 4.662 4.350 -0.002 0.000 0.285 144 T C 1.184 175.891 174.700 0.012 0.000 1.005 144 T CA -0.363 61.744 62.100 0.011 0.000 1.061 144 T CB 0.794 69.668 68.868 0.010 0.000 1.007 144 T HN 0.382 nan 8.240 nan 0.000 0.502 145 L N 2.342 123.582 121.223 0.028 0.000 2.189 145 L HA 0.291 4.630 4.340 -0.002 0.000 0.199 145 L C 0.173 177.057 176.870 0.023 0.000 1.074 145 L CA 0.314 55.170 54.840 0.027 0.000 0.783 145 L CB 0.213 42.308 42.059 0.060 0.000 0.955 145 L HN 0.434 nan 8.230 nan 0.000 0.460 146 V N -2.409 117.525 119.914 0.033 0.000 2.971 146 V HA 0.593 4.712 4.120 -0.002 0.000 0.309 146 V C -1.374 174.739 176.094 0.031 0.000 1.130 146 V CA -0.889 61.431 62.300 0.034 0.000 0.964 146 V CB 1.950 33.796 31.823 0.038 0.000 1.029 146 V HN 0.182 nan 8.190 nan 0.000 0.427 147 E N 1.372 121.589 120.200 0.028 0.000 2.433 147 E HA 0.774 5.122 4.350 -0.002 0.000 0.273 147 E C 0.618 177.232 176.600 0.023 0.000 0.950 147 E CA -0.326 56.088 56.400 0.024 0.000 0.796 147 E CB 1.884 31.596 29.700 0.020 0.000 1.330 147 E HN 1.426 nan 8.360 nan 0.000 0.455 148 G N 1.404 110.215 108.800 0.019 0.000 2.690 148 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.334 148 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.334 148 G C 0.295 175.206 174.900 0.018 0.000 1.250 148 G CA 0.952 46.063 45.100 0.017 0.000 0.994 148 G HN 0.653 nan 8.290 nan 0.000 0.549 149 D N 2.439 122.850 120.400 0.018 0.000 2.342 149 D HA 0.227 4.866 4.640 -0.002 0.000 0.221 149 D C 0.878 177.191 176.300 0.021 0.000 1.101 149 D CA 0.248 54.258 54.000 0.017 0.000 0.837 149 D CB 0.106 40.914 40.800 0.013 0.000 0.938 149 D HN 0.622 nan 8.370 nan 0.000 0.508 150 E N 0.433 120.649 120.200 0.027 0.000 2.392 150 E HA 0.192 4.541 4.350 -0.002 0.000 0.264 150 E C 0.244 176.865 176.600 0.036 0.000 1.024 150 E CA 0.074 56.495 56.400 0.036 0.000 0.903 150 E CB 1.498 31.225 29.700 0.044 0.000 0.963 150 E HN 0.106 nan 8.360 nan 0.000 0.432 151 I N 3.286 123.880 120.570 0.040 0.000 2.353 151 I HA 0.134 4.303 4.170 -0.002 0.000 0.293 151 I C -0.453 175.693 176.117 0.047 0.000 0.992 151 I CA -0.702 60.620 61.300 0.037 0.000 1.268 151 I CB 0.720 38.738 38.000 0.029 0.000 1.387 151 I HN 0.271 nan 8.210 nan 0.000 0.478 152 L N 7.703 128.946 121.223 0.033 0.000 2.295 152 L HA 0.566 4.905 4.340 -0.002 0.000 0.285 152 L C -1.087 175.789 176.870 0.009 0.000 1.035 152 L CA -0.327 54.523 54.840 0.017 0.000 0.806 152 L CB 1.471 43.527 42.059 -0.005 0.000 1.214 152 L HN 0.476 nan 8.230 nan 0.000 0.426 153 L N 5.536 126.770 121.223 0.018 0.000 2.346 153 L HA 0.729 5.068 4.340 -0.002 0.000 0.276 153 L C -1.248 175.609 176.870 -0.022 0.000 1.006 153 L CA -0.317 54.544 54.840 0.035 0.000 0.817 153 L CB 2.050 44.179 42.059 0.116 0.000 1.272 153 L HN 0.403 nan 8.230 nan 0.000 0.421 154 V N 5.486 125.377 119.914 -0.037 0.000 2.444 154 V HA 0.667 4.786 4.120 -0.002 0.000 0.294 154 V C -0.605 175.514 176.094 0.041 0.000 1.022 154 V CA -0.605 61.645 62.300 -0.084 0.000 0.850 154 V CB 1.805 33.514 31.823 -0.191 0.000 0.992 154 V HN 0.624 nan 8.190 nan 0.000 0.426 155 V N 3.406 123.310 119.914 -0.016 0.000 2.735 155 V HA 0.703 4.822 4.120 -0.002 0.000 0.310 155 V C -2.366 173.610 176.094 -0.197 0.000 1.061 155 V CA -1.931 60.325 62.300 -0.073 0.000 0.913 155 V CB 2.365 34.067 31.823 -0.202 0.000 1.005 155 V HN 0.605 nan 8.190 nan 0.000 0.428 156 P HA 0.311 nan 4.420 nan 0.000 0.267 156 P C 0.104 177.149 177.300 -0.424 0.000 1.289 156 P CA 0.126 62.973 63.100 -0.422 0.000 0.866 156 P CB 0.536 31.892 31.700 -0.574 0.000 1.309 157 R N -0.950 119.232 120.500 -0.529 0.000 2.687 157 R HA 0.367 4.706 4.340 -0.002 0.000 0.265 157 R C -1.741 174.201 176.300 -0.596 0.000 1.048 157 R CA -0.640 55.003 56.100 -0.762 0.000 0.884 157 R CB 1.848 31.903 30.300 -0.409 0.000 1.258 157 R HN -0.343 nan 8.270 nan 0.000 0.469 158 V N 4.511 124.110 119.914 -0.526 0.000 2.368 158 V HA 0.247 4.366 4.120 -0.002 0.000 0.266 158 V C -0.003 176.048 176.094 -0.070 0.000 1.045 158 V CA -0.160 61.959 62.300 -0.301 0.000 0.899 158 V CB 0.722 32.457 31.823 -0.147 0.000 1.006 158 V HN 0.772 nan 8.190 nan 0.000 0.470 159 D N 2.372 122.803 120.400 0.052 0.000 2.714 159 D HA 0.255 4.894 4.640 -0.002 0.000 0.278 159 D C 0.325 176.708 176.300 0.139 0.000 1.102 159 D CA -0.659 53.387 54.000 0.077 0.000 1.108 159 D CB 1.340 42.161 40.800 0.035 0.000 1.444 159 D HN 0.145 nan 8.370 nan 0.000 0.568 160 D N -0.527 119.923 120.400 0.084 0.000 2.144 160 D HA -0.049 4.590 4.640 -0.002 0.000 0.200 160 D C 2.008 178.345 176.300 0.063 0.000 0.978 160 D CA 0.971 55.010 54.000 0.064 0.000 0.833 160 D CB 0.076 40.899 40.800 0.038 0.000 0.961 160 D HN 0.342 nan 8.370 nan 0.000 0.470 161 R N -0.079 120.467 120.500 0.076 0.000 2.080 161 R HA -0.164 4.175 4.340 -0.002 0.000 0.236 161 R C 2.291 178.653 176.300 0.104 0.000 1.137 161 R CA 1.096 57.240 56.100 0.075 0.000 0.943 161 R CB -0.748 29.599 30.300 0.078 0.000 0.846 161 R HN 0.187 nan 8.270 nan 0.000 0.431 162 F N 2.500 122.450 119.950 0.000 0.000 2.063 162 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 162 F C 2.005 177.812 175.800 0.012 0.000 1.109 162 F CA 1.857 59.861 58.000 0.007 0.000 1.212 162 F CB -0.311 38.688 39.000 -0.001 0.000 0.973 162 F HN 0.034 nan 8.300 nan 0.000 0.480 163 E N 0.167 120.301 120.200 -0.109 0.000 2.058 163 E HA -0.287 4.062 4.350 -0.002 0.000 0.194 163 E C 2.219 178.717 176.600 -0.170 0.000 0.997 163 E CA 1.798 58.081 56.400 -0.196 0.000 0.801 163 E CB -0.412 29.260 29.700 -0.046 0.000 0.746 163 E HN 0.597 nan 8.360 nan 0.000 0.450 164 R N 0.585 121.031 120.500 -0.090 0.000 2.189 164 R HA -0.004 4.335 4.340 -0.002 0.000 0.218 164 R C 1.998 178.243 176.300 -0.091 0.000 1.074 164 R CA 0.872 56.926 56.100 -0.076 0.000 0.991 164 R CB -0.250 30.027 30.300 -0.038 0.000 0.883 164 R HN -0.014 nan 8.270 nan 0.000 0.457 165 V N 1.214 121.069 119.914 -0.098 0.000 2.878 165 V HA -0.088 4.031 4.120 -0.002 0.000 0.250 165 V C 2.053 178.068 176.094 -0.131 0.000 1.075 165 V CA 0.615 62.866 62.300 -0.082 0.000 1.096 165 V CB -0.100 31.709 31.823 -0.022 0.000 0.724 165 V HN 0.200 nan 8.190 nan 0.000 0.467 166 L N 1.612 122.694 121.223 -0.234 0.000 2.129 166 L HA -0.185 4.154 4.340 -0.002 0.000 0.212 166 L C 2.653 179.358 176.870 -0.275 0.000 1.087 166 L CA 2.122 56.798 54.840 -0.274 0.000 0.757 166 L CB -0.697 41.099 42.059 -0.439 0.000 0.896 166 L HN 0.422 nan 8.230 nan 0.000 0.434 167 R N -1.423 118.924 120.500 -0.256 0.000 2.193 167 R HA -0.071 4.268 4.340 -0.002 0.000 0.213 167 R C 0.749 176.925 176.300 -0.206 0.000 1.055 167 R CA 1.349 57.282 56.100 -0.279 0.000 0.995 167 R CB -0.611 29.564 30.300 -0.209 0.000 0.893 167 R HN 0.344 nan 8.270 nan 0.000 0.459 168 D N 1.785 122.102 120.400 -0.139 0.000 2.340 168 D HA 0.045 4.684 4.640 -0.002 0.000 0.220 168 D C 0.522 176.790 176.300 -0.053 0.000 1.039 168 D CA 0.388 54.337 54.000 -0.084 0.000 0.866 168 D CB 0.832 41.597 40.800 -0.058 0.000 0.913 168 D HN 0.209 nan 8.370 nan 0.000 0.523 169 V N -2.279 117.601 119.914 -0.057 0.000 3.046 169 V HA 0.467 4.585 4.120 -0.002 0.000 0.316 169 V C -0.081 176.066 176.094 0.087 0.000 1.104 169 V CA -0.708 61.608 62.300 0.027 0.000 1.006 169 V CB 2.315 34.183 31.823 0.075 0.000 1.058 169 V HN -0.328 nan 8.190 nan 0.000 0.440 170 D N 1.385 121.887 120.400 0.170 0.000 2.423 170 D HA 0.618 5.256 4.640 -0.002 0.000 0.212 170 D C 0.506 177.011 176.300 0.341 0.000 1.060 170 D CA 1.066 55.225 54.000 0.265 0.000 0.872 170 D CB 0.922 41.802 40.800 0.135 0.000 1.012 170 D HN 1.061 nan 8.370 nan 0.000 0.503 171 A N 0.177 123.127 122.820 0.216 0.000 2.572 171 A HA 0.734 5.053 4.320 -0.002 0.000 0.295 171 A C -1.208 176.428 177.584 0.087 0.000 1.072 171 A CA -0.796 51.291 52.037 0.083 0.000 0.691 171 A CB 1.151 20.163 19.000 0.021 0.000 1.291 171 A HN 0.366 nan 8.150 nan 0.000 0.404 172 C N -0.286 119.028 119.300 0.024 0.000 3.082 172 C HA 0.851 5.310 4.460 -0.002 0.000 0.324 172 C C -1.065 173.909 174.990 -0.027 0.000 1.210 172 C CA -0.742 58.310 59.018 0.057 0.000 1.366 172 C CB 0.631 28.517 27.740 0.243 0.000 1.756 172 C HN 0.870 nan 8.230 nan 0.000 0.485 173 V N 2.745 122.608 119.914 -0.085 0.000 2.448 173 V HA 0.547 4.666 4.120 -0.002 0.000 0.295 173 V C -0.238 175.793 176.094 -0.104 0.000 1.025 173 V CA -0.264 61.951 62.300 -0.141 0.000 0.859 173 V CB 1.584 33.192 31.823 -0.359 0.000 0.988 173 V HN 0.809 nan 8.190 nan 0.000 0.431 174 I N 5.376 125.898 120.570 -0.079 0.000 2.382 174 I HA 0.404 4.573 4.170 -0.002 0.000 0.285 174 I C -0.013 176.065 176.117 -0.064 0.000 1.007 174 I CA -0.304 60.932 61.300 -0.107 0.000 1.142 174 I CB 1.538 39.483 38.000 -0.092 0.000 1.289 174 I HN 0.508 nan 8.210 nan 0.000 0.453 175 M N 4.965 124.511 119.600 -0.090 0.000 2.202 175 M HA 0.244 4.723 4.480 -0.002 0.000 0.316 175 M C 0.590 176.891 176.300 0.000 0.000 1.138 175 M CA 0.152 55.406 55.300 -0.076 0.000 1.151 175 M CB 0.168 32.664 32.600 -0.172 0.000 1.422 175 M HN 0.336 nan 8.290 nan 0.000 0.471 176 K N -0.929 119.437 120.400 -0.057 0.000 3.071 176 K HA -0.186 4.133 4.320 -0.002 0.000 0.265 176 K C 0.789 177.355 176.600 -0.056 0.000 1.060 176 K CA 0.998 57.256 56.287 -0.049 0.000 0.767 176 K CB -2.261 30.297 32.500 0.096 0.000 1.241 176 K HN 0.836 nan 8.250 nan 0.000 0.486 177 T N -1.369 113.170 114.554 -0.026 0.000 3.113 177 T HA -0.008 4.341 4.350 -0.002 0.000 0.263 177 T C 1.504 176.186 174.700 -0.030 0.000 1.143 177 T CA 1.395 63.504 62.100 0.015 0.000 1.090 177 T CB -0.042 68.848 68.868 0.036 0.000 0.922 177 T HN 0.414 nan 8.240 nan 0.000 0.521 178 S N 0.535 116.190 115.700 -0.075 0.000 2.423 178 S HA 0.081 4.550 4.470 -0.002 0.000 0.231 178 S C 2.034 176.563 174.600 -0.120 0.000 1.014 178 S CA 0.578 58.740 58.200 -0.063 0.000 0.965 178 S CB -0.049 63.132 63.200 -0.031 0.000 0.785 178 S HN 0.495 nan 8.310 nan 0.000 0.495 179 R N -0.424 119.901 120.500 -0.291 0.000 2.246 179 R HA 0.140 4.479 4.340 -0.002 0.000 0.199 179 R C 0.981 177.065 176.300 -0.360 0.000 0.984 179 R CA 0.754 56.598 56.100 -0.426 0.000 1.015 179 R CB 0.048 29.907 30.300 -0.736 0.000 0.930 179 R HN 0.558 nan 8.270 nan 0.000 0.475 180 H N -2.585 116.482 119.070 -0.006 0.000 3.241 180 H HA 0.186 4.741 4.556 -0.002 0.000 0.260 180 H C 1.815 177.141 175.328 -0.003 0.000 1.084 180 H CA 0.066 56.099 56.048 -0.025 0.000 1.203 180 H CB 0.820 30.540 29.762 -0.069 0.000 1.524 180 H HN 0.190 nan 8.280 nan 0.000 0.521 181 G N 1.526 110.395 108.800 0.115 0.000 2.476 181 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.218 181 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.218 181 G C 1.725 176.655 174.900 0.050 0.000 1.164 181 G CA 1.232 46.421 45.100 0.149 0.000 0.768 181 G HN 0.208 nan 8.290 nan 0.000 0.560 182 R N 0.389 120.900 120.500 0.017 0.000 2.070 182 R HA 0.064 4.403 4.340 -0.002 0.000 0.232 182 R C 2.747 179.006 176.300 -0.068 0.000 1.138 182 R CA 1.512 57.593 56.100 -0.033 0.000 0.936 182 R CB -0.516 29.780 30.300 -0.007 0.000 0.839 182 R HN 0.320 nan 8.270 nan 0.000 0.429 183 R N -0.277 120.214 120.500 -0.015 0.000 2.091 183 R HA -0.114 4.225 4.340 -0.002 0.000 0.238 183 R C 2.298 178.585 176.300 -0.022 0.000 1.136 183 R CA 1.588 57.686 56.100 -0.004 0.000 0.959 183 R CB -0.528 29.794 30.300 0.036 0.000 0.856 183 R HN 0.348 nan 8.270 nan 0.000 0.437 184 A N 1.192 123.993 122.820 -0.031 0.000 1.877 184 A HA -0.231 4.087 4.320 -0.002 0.000 0.216 184 A C 2.169 179.531 177.584 -0.370 0.000 1.186 184 A CA 1.611 53.644 52.037 -0.007 0.000 0.620 184 A CB -0.560 18.518 19.000 0.130 0.000 0.822 184 A HN 0.368 nan 8.150 nan 0.000 0.443 185 M N -0.407 118.632 119.600 -0.935 0.000 2.082 185 M HA -0.234 4.245 4.480 -0.002 0.000 0.258 185 M C 1.981 177.933 176.300 -0.580 0.000 1.069 185 M CA 2.316 56.700 55.300 -1.526 0.000 1.102 185 M CB -0.371 31.646 32.600 -0.971 0.000 1.336 185 M HN 0.529 nan 8.290 nan 0.000 0.404 186 E N -0.417 119.609 120.200 -0.290 0.000 2.051 186 E HA -0.184 4.165 4.350 -0.002 0.000 0.192 186 E C 2.027 178.590 176.600 -0.061 0.000 0.991 186 E CA 1.796 58.120 56.400 -0.127 0.000 0.799 186 E CB -0.393 29.264 29.700 -0.071 0.000 0.748 186 E HN 0.461 nan 8.360 nan 0.000 0.449 187 V N 1.405 121.314 119.914 -0.008 0.000 2.233 187 V HA -0.237 3.881 4.120 -0.002 0.000 0.247 187 V C 2.530 178.651 176.094 0.045 0.000 1.050 187 V CA 1.538 63.864 62.300 0.043 0.000 1.010 187 V CB -0.590 31.333 31.823 0.166 0.000 0.637 187 V HN 0.090 nan 8.190 nan 0.000 0.444 188 V N -0.088 119.898 119.914 0.120 0.000 2.343 188 V HA -0.249 3.870 4.120 -0.002 0.000 0.247 188 V C 2.400 178.627 176.094 0.222 0.000 1.051 188 V CA 2.048 64.503 62.300 0.258 0.000 1.036 188 V CB -0.696 31.407 31.823 0.466 0.000 0.654 188 V HN 0.633 nan 8.190 nan 0.000 0.451 189 E N 0.087 120.350 120.200 0.104 0.000 2.274 189 E HA -0.112 4.237 4.350 -0.002 0.000 0.194 189 E C 2.230 178.869 176.600 0.064 0.000 0.996 189 E CA 1.154 57.612 56.400 0.097 0.000 0.840 189 E CB -0.121 29.603 29.700 0.041 0.000 0.772 189 E HN 0.564 nan 8.360 nan 0.000 0.491 190 S N 0.889 116.610 115.700 0.034 0.000 2.481 190 S HA -0.084 4.385 4.470 -0.002 0.000 0.231 190 S C 0.740 175.344 174.600 0.006 0.000 0.996 190 S CA 0.271 58.478 58.200 0.011 0.000 0.942 190 S CB -0.065 63.130 63.200 -0.009 0.000 0.768 190 S HN 0.258 nan 8.310 nan 0.000 0.520 191 D N 2.454 122.870 120.400 0.027 0.000 2.383 191 D HA 0.054 4.693 4.640 -0.002 0.000 0.252 191 D C -1.503 174.805 176.300 0.013 0.000 1.166 191 D CA -1.582 52.408 54.000 -0.016 0.000 0.879 191 D CB 1.359 42.145 40.800 -0.024 0.000 1.164 191 D HN 0.066 nan 8.370 nan 0.000 0.462 192 P HA -0.092 nan 4.420 nan 0.000 0.220 192 P C 0.298 177.610 177.300 0.020 0.000 1.148 192 P CA 0.658 63.755 63.100 -0.004 0.000 0.803 192 P CB 0.375 32.059 31.700 -0.026 0.000 0.782 193 R N 0.376 120.883 120.500 0.012 0.000 2.734 193 R HA 0.348 4.687 4.340 -0.002 0.000 0.266 193 R C 1.103 177.494 176.300 0.152 0.000 1.044 193 R CA -0.017 56.121 56.100 0.064 0.000 1.128 193 R CB -0.146 30.173 30.300 0.032 0.000 1.010 193 R HN 0.043 nan 8.270 nan 0.000 0.461 194 G N 1.538 110.418 108.800 0.133 0.000 2.441 194 G HA2 0.168 4.127 3.960 -0.002 0.000 0.243 194 G HA3 0.168 4.127 3.960 -0.002 0.000 0.243 194 G C -0.687 174.324 174.900 0.185 0.000 1.281 194 G CA -0.416 44.761 45.100 0.129 0.000 0.854 194 G HN 0.433 nan 8.290 nan 0.000 0.560 195 K N 1.219 121.692 120.400 0.121 0.000 2.375 195 K HA 0.517 4.836 4.320 -0.002 0.000 0.249 195 K C -1.772 174.799 176.600 -0.048 0.000 0.942 195 K CA -0.930 55.361 56.287 0.005 0.000 0.806 195 K CB 2.492 34.985 32.500 -0.011 0.000 1.227 195 K HN 0.394 nan 8.250 nan 0.000 0.430 196 D N 0.984 121.308 120.400 -0.127 0.000 2.425 196 D HA 0.383 5.022 4.640 -0.002 0.000 0.240 196 D C -1.070 175.114 176.300 -0.192 0.000 1.080 196 D CA -0.630 53.300 54.000 -0.117 0.000 0.836 196 D CB 1.715 42.463 40.800 -0.087 0.000 1.125 196 D HN 0.099 nan 8.370 nan 0.000 0.525 197 V N 2.171 121.959 119.914 -0.209 0.000 2.540 197 V HA 0.681 4.800 4.120 -0.002 0.000 0.302 197 V C -0.543 175.376 176.094 -0.293 0.000 1.035 197 V CA -0.870 61.221 62.300 -0.347 0.000 0.873 197 V CB 2.026 33.473 31.823 -0.628 0.000 0.992 197 V HN 0.418 nan 8.190 nan 0.000 0.428 198 V N 3.691 123.439 119.914 -0.277 0.000 2.888 198 V HA 0.752 4.871 4.120 -0.002 0.000 0.309 198 V C -0.517 175.467 176.094 -0.182 0.000 1.114 198 V CA 0.032 62.217 62.300 -0.191 0.000 0.940 198 V CB 2.939 34.691 31.823 -0.119 0.000 1.021 198 V HN 0.932 nan 8.190 nan 0.000 0.426 199 S N 3.800 119.420 115.700 -0.133 0.000 2.503 199 S HA 0.840 5.309 4.470 -0.002 0.000 0.301 199 S C -1.042 173.525 174.600 -0.055 0.000 1.087 199 S CA -0.554 57.591 58.200 -0.092 0.000 1.042 199 S CB 1.839 64.996 63.200 -0.071 0.000 1.043 199 S HN 0.709 nan 8.310 nan 0.000 0.489 200 V N 1.970 121.859 119.914 -0.042 0.000 2.525 200 V HA 0.779 4.898 4.120 -0.002 0.000 0.299 200 V C -0.190 175.888 176.094 -0.027 0.000 1.034 200 V CA -0.719 61.563 62.300 -0.030 0.000 0.863 200 V CB 1.401 33.210 31.823 -0.024 0.000 0.999 200 V HN 0.987 nan 8.190 nan 0.000 0.423 201 A N 3.562 126.368 122.820 -0.023 0.000 2.325 201 A HA 0.756 5.075 4.320 -0.002 0.000 0.333 201 A C 0.567 178.140 177.584 -0.018 0.000 1.155 201 A CA -0.545 51.478 52.037 -0.023 0.000 0.814 201 A CB 0.424 19.415 19.000 -0.015 0.000 1.206 201 A HN 1.028 nan 8.150 nan 0.000 0.482 202 N N -0.543 118.146 118.700 -0.019 0.000 2.727 202 N HA -0.173 4.566 4.740 -0.002 0.000 0.249 202 N C 0.059 175.560 175.510 -0.014 0.000 1.048 202 N CA 1.018 54.061 53.050 -0.012 0.000 0.714 202 N CB -2.036 36.449 38.487 -0.004 0.000 0.959 202 N HN 0.872 nan 8.380 nan 0.000 0.544 203 C N 1.518 120.806 119.300 -0.019 0.000 2.590 203 C HA 0.247 4.706 4.460 -0.002 0.000 0.411 203 C C 1.864 176.842 174.990 -0.019 0.000 1.420 203 C CA 1.261 60.267 59.018 -0.019 0.000 1.643 203 C CB -0.907 26.821 27.740 -0.020 0.000 2.528 203 C HN 1.112 nan 8.230 nan 0.000 0.606 204 S N 2.751 118.440 115.700 -0.018 0.000 2.765 204 S HA -0.227 4.242 4.470 -0.002 0.000 0.266 204 S C -0.098 174.493 174.600 -0.015 0.000 1.302 204 S CA 1.496 59.686 58.200 -0.018 0.000 1.274 204 S CB -2.267 60.919 63.200 -0.023 0.000 1.559 204 S HN 0.907 nan 8.310 nan 0.000 0.658 205 M N 1.332 120.925 119.600 -0.012 0.000 2.494 205 M HA 0.471 4.950 4.480 -0.002 0.000 0.300 205 M C 1.212 177.507 176.300 -0.008 0.000 1.189 205 M CA -0.483 54.812 55.300 -0.009 0.000 0.982 205 M CB 0.302 32.899 32.600 -0.006 0.000 1.534 205 M HN -0.039 nan 8.290 nan 0.000 0.488 206 D N 1.168 121.565 120.400 -0.006 0.000 2.158 206 D HA -0.154 4.484 4.640 -0.002 0.000 0.197 206 D C 0.708 177.005 176.300 -0.005 0.000 0.995 206 D CA 1.505 55.502 54.000 -0.006 0.000 0.846 206 D CB -0.095 40.702 40.800 -0.005 0.000 0.941 206 D HN 0.599 nan 8.370 nan 0.000 0.456 207 D N 0.143 120.541 120.400 -0.004 0.000 2.491 207 D HA -0.025 4.614 4.640 -0.002 0.000 0.228 207 D C 0.354 176.651 176.300 -0.004 0.000 1.183 207 D CA -0.263 53.735 54.000 -0.003 0.000 0.827 207 D CB -0.880 39.920 40.800 -0.000 0.000 0.989 207 D HN 0.188 nan 8.370 nan 0.000 0.494 208 E N 0.526 120.722 120.200 -0.007 0.000 2.502 208 E HA 0.096 4.445 4.350 -0.002 0.000 0.261 208 E C -0.943 175.652 176.600 -0.009 0.000 0.974 208 E CA 0.089 56.483 56.400 -0.009 0.000 0.936 208 E CB 0.710 30.404 29.700 -0.011 0.000 0.926 208 E HN -0.073 nan 8.360 nan 0.000 0.459 209 V N 5.573 125.481 119.914 -0.011 0.000 2.483 209 V HA 0.225 4.344 4.120 -0.002 0.000 0.297 209 V C -0.466 175.619 176.094 -0.016 0.000 1.027 209 V CA -0.860 61.433 62.300 -0.011 0.000 0.855 209 V CB 1.829 33.647 31.823 -0.008 0.000 0.995 209 V HN 0.481 nan 8.190 nan 0.000 0.424 210 V N 4.421 124.325 119.914 -0.017 0.000 2.370 210 V HA 0.548 4.667 4.120 -0.002 0.000 0.283 210 V C -0.098 175.982 176.094 -0.024 0.000 1.023 210 V CA -0.378 61.908 62.300 -0.023 0.000 0.857 210 V CB 1.567 33.376 31.823 -0.023 0.000 0.985 210 V HN 0.937 nan 8.190 nan 0.000 0.443 211 E N 3.171 123.352 120.200 -0.031 0.000 2.314 211 E HA 0.462 4.811 4.350 -0.002 0.000 0.272 211 E C -0.655 175.917 176.600 -0.047 0.000 0.884 211 E CA -0.961 55.422 56.400 -0.029 0.000 0.753 211 E CB 2.259 31.948 29.700 -0.017 0.000 1.213 211 E HN 0.616 nan 8.360 nan 0.000 0.432 212 R N 1.730 122.206 120.500 -0.041 0.000 2.594 212 R HA 0.410 4.749 4.340 -0.002 0.000 0.272 212 R C 0.424 176.689 176.300 -0.060 0.000 1.074 212 R CA 1.370 57.435 56.100 -0.058 0.000 1.105 212 R CB 0.562 30.841 30.300 -0.036 0.000 1.008 212 R HN 0.789 nan 8.270 nan 0.000 0.472 213 G N 2.248 110.971 108.800 -0.128 0.000 2.568 213 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.222 213 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.222 213 G C -0.166 174.581 174.900 -0.255 0.000 1.321 213 G CA -0.099 44.924 45.100 -0.127 0.000 0.893 213 G HN 0.564 nan 8.290 nan 0.000 0.569 214 F N 2.312 122.262 119.950 0.001 0.000 2.641 214 F HA 0.655 5.181 4.527 -0.003 0.000 0.302 214 F C 1.348 177.147 175.800 -0.001 0.000 1.098 214 F CA 0.806 58.808 58.000 0.003 0.000 1.318 214 F CB 0.611 39.621 39.000 0.016 0.000 1.035 214 F HN 0.865 nan 8.300 nan 0.000 0.551 215 A N -0.097 122.785 122.820 0.102 0.000 2.475 215 A HA 0.795 5.113 4.320 -0.002 0.000 0.301 215 A C -0.607 176.989 177.584 0.020 0.000 1.059 215 A CA -0.539 51.535 52.037 0.062 0.000 0.710 215 A CB 1.149 20.189 19.000 0.066 0.000 1.288 215 A HN 0.091 nan 8.150 nan 0.000 0.408 216 S N 0.205 115.911 115.700 0.010 0.000 2.614 216 S HA 0.535 5.004 4.470 -0.002 0.000 0.259 216 S C 0.659 175.260 174.600 0.001 0.000 1.118 216 S CA 0.227 58.426 58.200 -0.000 0.000 1.065 216 S CB 0.592 63.785 63.200 -0.013 0.000 1.121 216 S HN 2.754 nan 8.310 nan 0.000 0.458 217 G N 2.265 111.068 108.800 0.004 0.000 2.451 217 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.253 217 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.253 217 G C 1.510 176.415 174.900 0.008 0.000 1.033 217 G CA 1.290 46.393 45.100 0.005 0.000 0.633 217 G HN 2.514 nan 8.290 nan 0.000 0.537 218 G N -0.956 107.849 108.800 0.007 0.000 2.179 218 G HA2 0.190 4.149 3.960 -0.002 0.000 0.260 218 G HA3 0.190 4.149 3.960 -0.002 0.000 0.260 218 G C 1.437 176.348 174.900 0.019 0.000 0.977 218 G CA 1.079 46.184 45.100 0.009 0.000 0.641 218 G HN 2.180 nan 8.290 nan 0.000 0.533 219 G N -1.404 107.410 108.800 0.024 0.000 2.599 219 G HA2 0.447 4.406 3.960 -0.002 0.000 0.264 219 G HA3 0.447 4.406 3.960 -0.002 0.000 0.264 219 G C 0.607 175.556 174.900 0.081 0.000 1.200 219 G CA 0.338 45.470 45.100 0.053 0.000 0.896 219 G HN 0.508 nan 8.290 nan 0.000 0.536 220 Y N 0.292 120.583 120.300 -0.014 0.000 2.207 220 Y HA -0.027 4.522 4.550 -0.002 0.000 0.287 220 Y C 1.677 177.573 175.900 -0.006 0.000 1.156 220 Y CA 1.217 59.309 58.100 -0.014 0.000 1.182 220 Y CB -0.056 38.401 38.460 -0.005 0.000 0.979 220 Y HN 0.156 nan 8.280 nan 0.000 0.521 221 L N 1.742 122.907 121.223 -0.097 0.000 2.466 221 L HA 0.436 4.775 4.340 -0.002 0.000 0.248 221 L C -0.166 176.634 176.870 -0.116 0.000 1.240 221 L CA -0.209 54.523 54.840 -0.180 0.000 1.180 221 L CB -0.714 41.304 42.059 -0.068 0.000 1.413 221 L HN 0.175 nan 8.230 nan 0.000 0.406 222 A N 1.047 123.783 122.820 -0.141 0.000 2.422 222 A HA 0.867 5.186 4.320 -0.002 0.000 0.302 222 A C -0.372 177.167 177.584 -0.075 0.000 1.041 222 A CA -0.386 51.603 52.037 -0.080 0.000 0.708 222 A CB 1.741 20.711 19.000 -0.050 0.000 1.257 222 A HN 0.276 nan 8.150 nan 0.000 0.414 223 T N 1.462 115.991 114.554 -0.043 0.000 2.893 223 T HA 0.657 5.006 4.350 -0.002 0.000 0.293 223 T C -0.492 174.190 174.700 -0.030 0.000 1.027 223 T CA -0.299 61.787 62.100 -0.023 0.000 0.988 223 T CB 1.784 70.663 68.868 0.018 0.000 1.043 223 T HN 0.596 nan 8.240 nan 0.000 0.461 224 T N 3.174 117.706 114.554 -0.036 0.000 2.823 224 T HA 0.643 4.991 4.350 -0.002 0.000 0.279 224 T C -0.566 174.078 174.700 -0.094 0.000 0.998 224 T CA -0.640 61.410 62.100 -0.084 0.000 0.994 224 T CB 0.534 69.358 68.868 -0.074 0.000 0.960 224 T HN 0.329 nan 8.240 nan 0.000 0.448 225 L N 2.999 124.140 121.223 -0.136 0.000 2.333 225 L HA 0.712 5.051 4.340 -0.002 0.000 0.280 225 L C -0.762 175.989 176.870 -0.198 0.000 1.004 225 L CA -1.126 53.639 54.840 -0.125 0.000 0.820 225 L CB 1.689 43.700 42.059 -0.081 0.000 1.247 225 L HN 0.306 nan 8.230 nan 0.000 0.416 226 V N 3.301 123.098 119.914 -0.195 0.000 2.448 226 V HA 0.524 4.642 4.120 -0.002 0.000 0.295 226 V C -0.253 175.627 176.094 -0.356 0.000 1.025 226 V CA -0.613 61.499 62.300 -0.313 0.000 0.859 226 V CB 1.916 33.561 31.823 -0.298 0.000 0.988 226 V HN 0.708 nan 8.190 nan 0.000 0.431 227 R N 3.304 123.578 120.500 -0.378 0.000 2.534 227 R HA 0.697 5.036 4.340 -0.002 0.000 0.301 227 R C -1.249 174.836 176.300 -0.359 0.000 0.961 227 R CA -0.408 55.517 56.100 -0.291 0.000 0.871 227 R CB 1.367 31.594 30.300 -0.123 0.000 1.170 227 R HN 0.533 nan 8.270 nan 0.000 0.446 228 F N 0.000 119.957 119.950 0.011 0.000 2.286 228 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 228 F CA 0.000 58.007 58.000 0.011 0.000 1.383 228 F CB 0.000 39.005 39.000 0.008 0.000 1.145 228 F HN 0.000 nan 8.300 nan 0.000 0.574