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 1lk7_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNVEEMKKIA AKEALKFIED DMVIGLGTGS TTAYFIKLLG EKLKRGEISD DATA SEQUENCE IVGVPTSYQA KLLAIEHDIP IASLDQVDAI DVAVDGADEV DPNLNLIKGR DATA SEQUENCE GAALTMEKII EYRAGTFIVL VDERKLVDYL CQKMPVPIEV IPQAWKAIIE DATA SEQUENCE ELSIFNAKAE LRMGVNKDGP VITDNGNFII DAKFPRIDDP LDMEIELNTI DATA SEQUENCE PGVIENGIFA DIADIVIVGT REGVKKLER 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 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 N N -0.393 118.298 118.700 -0.015 0.000 2.538 2 N HA 0.514 5.254 4.740 -0.000 0.000 0.292 2 N C 0.728 176.232 175.510 -0.011 0.000 1.262 2 N CA -0.922 52.123 53.050 -0.009 0.000 0.976 2 N CB 1.600 40.085 38.487 -0.003 0.000 1.161 2 N HN -0.173 nan 8.380 nan 0.000 0.598 3 V N 0.566 120.479 119.914 -0.001 0.000 2.295 3 V HA -0.207 3.912 4.120 -0.000 0.000 0.246 3 V C 2.348 178.446 176.094 0.007 0.000 1.049 3 V CA 1.696 63.999 62.300 0.005 0.000 1.024 3 V CB -0.812 31.020 31.823 0.017 0.000 0.648 3 V HN 0.642 nan 8.190 nan 0.000 0.447 4 E N 0.211 120.421 120.200 0.017 0.000 2.153 4 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 4 E C 2.397 178.922 176.600 -0.124 0.000 0.988 4 E CA 1.621 58.027 56.400 0.009 0.000 0.811 4 E CB -0.342 29.398 29.700 0.067 0.000 0.746 4 E HN 0.826 nan 8.360 nan 0.000 0.466 5 E N 1.009 121.155 120.200 -0.089 0.000 2.106 5 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 5 E C 1.959 178.496 176.600 -0.105 0.000 0.984 5 E CA 1.228 57.562 56.400 -0.110 0.000 0.806 5 E CB -0.550 29.112 29.700 -0.063 0.000 0.750 5 E HN 0.200 nan 8.360 nan 0.000 0.458 6 M N -0.307 119.253 119.600 -0.067 0.000 2.117 6 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 6 M C 2.480 178.747 176.300 -0.055 0.000 1.065 6 M CA 1.850 57.121 55.300 -0.048 0.000 1.114 6 M CB -0.160 32.424 32.600 -0.027 0.000 1.361 6 M HN 0.211 nan 8.290 nan 0.000 0.408 7 K N 0.130 120.492 120.400 -0.063 0.000 2.025 7 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 7 K C 1.977 178.498 176.600 -0.131 0.000 1.049 7 K CA 1.179 57.449 56.287 -0.029 0.000 0.933 7 K CB -0.084 32.479 32.500 0.105 0.000 0.714 7 K HN 0.270 nan 8.250 nan 0.000 0.438 8 K N 1.047 121.226 120.400 -0.369 0.000 2.032 8 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 8 K C 2.255 178.773 176.600 -0.136 0.000 1.048 8 K CA 1.821 57.874 56.287 -0.391 0.000 0.927 8 K CB -0.401 31.806 32.500 -0.489 0.000 0.712 8 K HN 0.305 nan 8.250 nan 0.000 0.441 9 I N -1.832 118.679 120.570 -0.098 0.000 2.454 9 I HA -0.149 4.021 4.170 -0.000 0.000 0.254 9 I C 2.243 178.358 176.117 -0.002 0.000 1.156 9 I CA 1.389 62.665 61.300 -0.039 0.000 1.433 9 I CB -0.347 37.633 38.000 -0.033 0.000 1.082 9 I HN -0.065 nan 8.210 nan 0.000 0.432 10 A N 1.463 124.281 122.820 -0.003 0.000 1.897 10 A HA 0.141 4.461 4.320 -0.000 0.000 0.215 10 A C 2.590 180.211 177.584 0.062 0.000 1.181 10 A CA 1.479 53.528 52.037 0.020 0.000 0.620 10 A CB -0.931 18.070 19.000 0.002 0.000 0.821 10 A HN 0.574 nan 8.150 nan 0.000 0.443 11 A N 0.284 123.157 122.820 0.089 0.000 1.902 11 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 11 A C 2.073 179.789 177.584 0.221 0.000 1.181 11 A CA 2.343 54.499 52.037 0.197 0.000 0.623 11 A CB -0.443 18.699 19.000 0.237 0.000 0.818 11 A HN 0.506 nan 8.150 nan 0.000 0.443 12 K N -0.117 120.355 120.400 0.119 0.000 2.057 12 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 12 K C 1.867 178.540 176.600 0.121 0.000 1.049 12 K CA 1.746 58.091 56.287 0.097 0.000 0.931 12 K CB -0.179 32.343 32.500 0.037 0.000 0.714 12 K HN 0.341 nan 8.250 nan 0.000 0.440 13 E N 0.101 120.369 120.200 0.115 0.000 2.110 13 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 13 E C 1.903 178.653 176.600 0.250 0.000 0.988 13 E CA 1.243 57.727 56.400 0.139 0.000 0.804 13 E CB -0.271 29.505 29.700 0.127 0.000 0.745 13 E HN 0.462 nan 8.360 nan 0.000 0.458 14 A N 0.799 123.778 122.820 0.264 0.000 1.969 14 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 14 A C 2.176 180.035 177.584 0.457 0.000 1.169 14 A CA 0.826 53.052 52.037 0.315 0.000 0.635 14 A CB -0.484 18.546 19.000 0.050 0.000 0.810 14 A HN 0.234 nan 8.150 nan 0.000 0.445 15 L N -0.079 121.408 121.223 0.440 0.000 2.261 15 L HA -0.130 4.210 4.340 -0.000 0.000 0.216 15 L C 2.048 179.053 176.870 0.225 0.000 1.114 15 L CA 1.803 56.868 54.840 0.374 0.000 0.777 15 L CB -0.438 41.734 42.059 0.188 0.000 0.910 15 L HN 0.346 nan 8.230 nan 0.000 0.440 16 K N -1.579 118.913 120.400 0.154 0.000 2.283 16 K HA -0.110 4.210 4.320 -0.000 0.000 0.202 16 K C 1.457 177.982 176.600 -0.125 0.000 1.048 16 K CA 1.200 57.457 56.287 -0.050 0.000 0.948 16 K CB -0.169 32.204 32.500 -0.212 0.000 0.742 16 K HN 0.268 nan 8.250 nan 0.000 0.458 17 F N 0.663 120.656 119.950 0.073 0.000 2.797 17 F HA 0.100 4.627 4.527 -0.000 0.000 0.302 17 F C 0.422 176.268 175.800 0.077 0.000 1.130 17 F CA -0.156 57.878 58.000 0.057 0.000 1.387 17 F CB 0.320 39.341 39.000 0.035 0.000 1.107 17 F HN -0.158 nan 8.300 nan 0.000 0.577 18 I N 0.926 121.638 120.570 0.237 0.000 2.359 18 I HA 0.298 4.468 4.170 -0.000 0.000 0.294 18 I C 0.049 176.232 176.117 0.110 0.000 0.987 18 I CA -0.770 60.645 61.300 0.193 0.000 1.225 18 I CB 0.865 39.005 38.000 0.235 0.000 1.366 18 I HN 0.003 nan 8.210 nan 0.000 0.466 19 E N 3.364 123.619 120.200 0.091 0.000 2.336 19 E HA 0.304 4.654 4.350 -0.000 0.000 0.267 19 E C -1.055 175.576 176.600 0.051 0.000 0.906 19 E CA -0.854 55.580 56.400 0.057 0.000 0.781 19 E CB 1.933 31.662 29.700 0.049 0.000 1.261 19 E HN 0.416 nan 8.360 nan 0.000 0.436 20 D N 1.473 121.894 120.400 0.036 0.000 2.515 20 D HA -0.070 4.570 4.640 -0.000 0.000 0.230 20 D C -0.065 176.255 176.300 0.033 0.000 1.181 20 D CA 1.003 55.022 54.000 0.031 0.000 0.875 20 D CB 0.229 41.042 40.800 0.022 0.000 1.213 20 D HN 0.374 nan 8.370 nan 0.000 0.478 21 D N -0.251 120.168 120.400 0.031 0.000 2.870 21 D HA -0.213 4.427 4.640 -0.000 0.000 0.228 21 D C -0.033 176.289 176.300 0.037 0.000 1.147 21 D CA 0.699 54.717 54.000 0.030 0.000 0.757 21 D CB -1.124 39.691 40.800 0.025 0.000 1.091 21 D HN 0.412 nan 8.370 nan 0.000 0.429 22 M N 0.120 119.748 119.600 0.047 0.000 2.404 22 M HA 0.375 4.855 4.480 -0.000 0.000 0.338 22 M C 0.141 176.475 176.300 0.056 0.000 1.150 22 M CA -0.834 54.500 55.300 0.056 0.000 1.016 22 M CB 2.588 35.233 32.600 0.077 0.000 1.672 22 M HN -0.279 nan 8.290 nan 0.000 0.448 23 V N 4.807 124.752 119.914 0.052 0.000 2.407 23 V HA 0.455 4.575 4.120 -0.000 0.000 0.278 23 V C -0.278 175.853 176.094 0.063 0.000 1.037 23 V CA -0.370 61.960 62.300 0.050 0.000 0.900 23 V CB 1.156 33.000 31.823 0.036 0.000 0.983 23 V HN 0.648 nan 8.190 nan 0.000 0.459 24 I N 3.901 124.518 120.570 0.078 0.000 2.436 24 I HA 0.507 4.677 4.170 -0.000 0.000 0.289 24 I C 0.814 176.985 176.117 0.089 0.000 1.010 24 I CA -0.512 60.850 61.300 0.103 0.000 1.098 24 I CB 1.877 39.979 38.000 0.170 0.000 1.266 24 I HN 0.679 nan 8.210 nan 0.000 0.434 25 G N 6.979 115.817 108.800 0.063 0.000 2.364 25 G HA2 0.493 4.452 3.960 -0.000 0.000 0.267 25 G HA3 0.493 4.452 3.960 -0.000 0.000 0.267 25 G C -0.396 174.548 174.900 0.072 0.000 1.233 25 G CA -0.418 44.708 45.100 0.043 0.000 0.885 25 G HN 0.504 nan 8.290 nan 0.000 0.490 26 L N 3.610 124.881 121.223 0.081 0.000 2.264 26 L HA 0.364 4.704 4.340 -0.000 0.000 0.287 26 L C 1.350 178.264 176.870 0.072 0.000 1.039 26 L CA -0.819 54.090 54.840 0.114 0.000 0.829 26 L CB 0.902 43.036 42.059 0.124 0.000 1.211 26 L HN 0.646 nan 8.230 nan 0.000 0.427 27 G N 2.398 111.237 108.800 0.065 0.000 2.712 27 G HA2 0.285 4.245 3.960 -0.000 0.000 0.258 27 G HA3 0.285 4.245 3.960 -0.000 0.000 0.258 27 G C -0.167 174.755 174.900 0.037 0.000 1.241 27 G CA -0.134 44.992 45.100 0.042 0.000 0.923 27 G HN 0.463 nan 8.290 nan 0.000 0.548 28 T N -0.648 113.917 114.554 0.017 0.000 2.885 28 T HA 0.711 5.061 4.350 -0.000 0.000 0.285 28 T C 0.364 175.063 174.700 -0.002 0.000 1.019 28 T CA 0.762 62.867 62.100 0.009 0.000 1.010 28 T CB 1.411 70.281 68.868 0.004 0.000 1.022 28 T HN 1.927 nan 8.240 nan 0.000 0.466 29 G N 1.194 109.990 108.800 -0.008 0.000 2.541 29 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.686 29 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.686 29 G C 0.826 175.702 174.900 -0.040 0.000 1.286 29 G CA 0.123 45.211 45.100 -0.020 0.000 0.894 29 G HN 1.053 nan 8.290 nan 0.000 0.575 30 S N -1.357 114.310 115.700 -0.054 0.000 2.383 30 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 30 S C 2.244 176.794 174.600 -0.084 0.000 1.026 30 S CA 2.620 60.746 58.200 -0.123 0.000 0.981 30 S CB -0.593 62.558 63.200 -0.082 0.000 0.818 30 S HN 1.230 nan 8.310 nan 0.000 0.472 31 T N 2.240 116.825 114.554 0.051 0.000 2.708 31 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 31 T C 1.960 176.763 174.700 0.172 0.000 1.037 31 T CA 1.955 64.159 62.100 0.175 0.000 1.146 31 T CB -1.054 67.873 68.868 0.098 0.000 0.865 31 T HN 0.562 nan 8.240 nan 0.000 0.435 32 T N 1.863 116.467 114.554 0.085 0.000 2.915 32 T HA 0.084 4.434 4.350 -0.000 0.000 0.269 32 T C 2.349 177.128 174.700 0.132 0.000 1.071 32 T CA 0.857 63.028 62.100 0.120 0.000 1.132 32 T CB -0.420 68.487 68.868 0.065 0.000 0.878 32 T HN 0.420 nan 8.240 nan 0.000 0.479 33 A N 0.497 123.310 122.820 -0.011 0.000 1.933 33 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 33 A C 1.937 179.452 177.584 -0.114 0.000 1.175 33 A CA 1.192 53.161 52.037 -0.113 0.000 0.628 33 A CB -0.989 17.868 19.000 -0.239 0.000 0.814 33 A HN 0.616 nan 8.150 nan 0.000 0.444 34 Y N -1.749 118.565 120.300 0.023 0.000 2.165 34 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 34 Y C 2.227 178.147 175.900 0.033 0.000 1.155 34 Y CA 1.595 59.704 58.100 0.015 0.000 1.164 34 Y CB -0.455 38.027 38.460 0.037 0.000 0.978 34 Y HN 0.461 nan 8.280 nan 0.000 0.513 35 F N 0.501 120.522 119.950 0.118 0.000 2.134 35 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 35 F C 1.971 177.780 175.800 0.015 0.000 1.097 35 F CA 1.391 59.429 58.000 0.063 0.000 1.264 35 F CB -0.589 38.445 39.000 0.056 0.000 1.001 35 F HN -0.070 nan 8.300 nan 0.000 0.479 36 I N 0.398 120.933 120.570 -0.058 0.000 2.286 36 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 36 I C 2.307 178.235 176.117 -0.314 0.000 1.115 36 I CA 1.491 62.672 61.300 -0.198 0.000 1.392 36 I CB -0.490 37.477 38.000 -0.056 0.000 1.065 36 I HN 0.127 nan 8.210 nan 0.000 0.418 37 K N 0.640 120.838 120.400 -0.336 0.000 2.057 37 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 37 K C 2.083 178.573 176.600 -0.183 0.000 1.050 37 K CA 1.176 57.199 56.287 -0.440 0.000 0.935 37 K CB -0.137 32.165 32.500 -0.329 0.000 0.715 37 K HN 0.271 nan 8.250 nan 0.000 0.439 38 L N 0.748 121.882 121.223 -0.147 0.000 2.141 38 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 38 L C 2.344 179.104 176.870 -0.183 0.000 1.094 38 L CA 0.385 55.156 54.840 -0.115 0.000 0.763 38 L CB -0.335 41.680 42.059 -0.073 0.000 0.908 38 L HN 0.169 nan 8.230 nan 0.000 0.437 39 L N 0.070 121.084 121.223 -0.348 0.000 2.109 39 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 39 L C 2.282 179.060 176.870 -0.153 0.000 1.086 39 L CA 1.936 56.568 54.840 -0.346 0.000 0.760 39 L CB -0.941 40.768 42.059 -0.583 0.000 0.910 39 L HN 0.084 nan 8.230 nan 0.000 0.437 40 G N -1.138 107.600 108.800 -0.103 0.000 2.402 40 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 40 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 40 G C 1.437 176.357 174.900 0.032 0.000 1.162 40 G CA 0.680 45.790 45.100 0.016 0.000 0.777 40 G HN 0.508 nan 8.290 nan 0.000 0.539 41 E N -0.000 120.216 120.200 0.027 0.000 2.106 41 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 41 E C 2.322 178.924 176.600 0.004 0.000 0.984 41 E CA 0.841 57.259 56.400 0.029 0.000 0.806 41 E CB -0.052 29.667 29.700 0.032 0.000 0.750 41 E HN 0.393 nan 8.360 nan 0.000 0.458 42 K N 0.612 121.001 120.400 -0.018 0.000 2.211 42 K HA -0.131 4.189 4.320 -0.000 0.000 0.203 42 K C 2.034 178.628 176.600 -0.010 0.000 1.050 42 K CA 0.506 56.783 56.287 -0.017 0.000 0.945 42 K CB 0.069 32.552 32.500 -0.030 0.000 0.732 42 K HN 0.030 nan 8.250 nan 0.000 0.451 43 L N 1.378 122.594 121.223 -0.011 0.000 2.179 43 L HA -0.060 4.279 4.340 -0.000 0.000 0.208 43 L C 2.192 179.063 176.870 0.003 0.000 1.096 43 L CA 1.490 56.328 54.840 -0.003 0.000 0.779 43 L CB -0.273 41.785 42.059 -0.003 0.000 0.922 43 L HN 0.045 nan 8.230 nan 0.000 0.443 44 K N -0.405 119.999 120.400 0.006 0.000 2.026 44 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 44 K C 2.204 178.806 176.600 0.003 0.000 1.048 44 K CA 1.417 57.707 56.287 0.006 0.000 0.929 44 K CB -0.097 32.409 32.500 0.010 0.000 0.713 44 K HN 0.262 nan 8.250 nan 0.000 0.439 45 R N -0.929 119.573 120.500 0.003 0.000 2.148 45 R HA -0.057 4.283 4.340 -0.000 0.000 0.227 45 R C 1.279 177.580 176.300 0.001 0.000 1.103 45 R CA 0.942 57.043 56.100 0.002 0.000 0.983 45 R CB -0.076 30.224 30.300 0.001 0.000 0.874 45 R HN 0.622 nan 8.270 nan 0.000 0.451 46 G N 0.623 109.423 108.800 0.001 0.000 2.157 46 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.239 46 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.239 46 G C 0.461 175.363 174.900 0.002 0.000 0.982 46 G CA 0.318 45.419 45.100 0.002 0.000 0.650 46 G HN 0.450 nan 8.290 nan 0.000 0.527 47 E N -0.683 119.517 120.200 0.001 0.000 2.418 47 E HA 0.316 4.666 4.350 -0.000 0.000 0.197 47 E C 1.062 177.664 176.600 0.003 0.000 1.026 47 E CA 0.818 57.219 56.400 0.001 0.000 0.862 47 E CB 0.783 30.483 29.700 -0.001 0.000 0.799 47 E HN 0.682 nan 8.360 nan 0.000 0.518 48 I N -0.047 120.526 120.570 0.004 0.000 3.006 48 I HA 0.217 4.387 4.170 -0.000 0.000 0.306 48 I C -1.420 174.703 176.117 0.010 0.000 1.250 48 I CA -0.644 60.662 61.300 0.009 0.000 0.996 48 I CB 2.118 40.126 38.000 0.012 0.000 1.261 48 I HN -0.039 nan 8.210 nan 0.000 0.442 49 S N 2.745 118.454 115.700 0.014 0.000 2.625 49 S HA 0.511 4.981 4.470 -0.000 0.000 0.271 49 S C -0.578 174.033 174.600 0.018 0.000 1.161 49 S CA -0.194 58.014 58.200 0.014 0.000 0.820 49 S CB 1.794 65.001 63.200 0.011 0.000 1.137 49 S HN 0.900 nan 8.310 nan 0.000 0.470 50 D N -0.310 120.101 120.400 0.017 0.000 2.835 50 D HA -0.149 4.491 4.640 -0.000 0.000 0.230 50 D C -0.048 176.267 176.300 0.026 0.000 1.130 50 D CA 1.309 55.321 54.000 0.020 0.000 0.738 50 D CB -1.911 38.901 40.800 0.019 0.000 1.090 50 D HN 0.891 nan 8.370 nan 0.000 0.433 51 I N -3.069 117.518 120.570 0.028 0.000 2.498 51 I HA 0.708 4.878 4.170 -0.000 0.000 0.301 51 I C -0.064 176.074 176.117 0.036 0.000 0.984 51 I CA -0.999 60.323 61.300 0.036 0.000 1.204 51 I CB 2.064 40.088 38.000 0.040 0.000 1.362 51 I HN -0.164 nan 8.210 nan 0.000 0.471 52 V N 4.194 124.133 119.914 0.042 0.000 2.531 52 V HA 0.659 4.779 4.120 -0.000 0.000 0.301 52 V C 0.530 176.655 176.094 0.052 0.000 1.034 52 V CA -0.424 61.900 62.300 0.040 0.000 0.865 52 V CB 1.605 33.449 31.823 0.034 0.000 0.995 52 V HN 1.008 nan 8.190 nan 0.000 0.424 53 G N 2.805 111.637 108.800 0.053 0.000 2.367 53 G HA2 0.566 4.526 3.960 -0.000 0.000 0.314 53 G HA3 0.566 4.526 3.960 -0.000 0.000 0.314 53 G C -0.932 173.998 174.900 0.051 0.000 1.130 53 G CA -0.409 44.730 45.100 0.065 0.000 0.864 53 G HN 0.554 nan 8.290 nan 0.000 0.486 54 V N 4.613 124.556 119.914 0.048 0.000 2.304 54 V HA 0.282 4.402 4.120 -0.000 0.000 0.278 54 V C -2.086 174.024 176.094 0.028 0.000 1.018 54 V CA -1.509 60.810 62.300 0.031 0.000 0.814 54 V CB 1.662 33.498 31.823 0.021 0.000 1.021 54 V HN 0.587 nan 8.190 nan 0.000 0.440 55 P HA 0.199 nan 4.420 nan 0.000 0.275 55 P C 0.888 178.182 177.300 -0.010 0.000 1.227 55 P CA -0.077 63.034 63.100 0.018 0.000 0.781 55 P CB 0.682 32.394 31.700 0.020 0.000 0.906 56 T N -1.952 112.597 114.554 -0.008 0.000 3.107 56 T HA 0.247 4.597 4.350 -0.000 0.000 0.249 56 T C 0.489 175.156 174.700 -0.054 0.000 1.096 56 T CA 0.075 62.160 62.100 -0.025 0.000 1.012 56 T CB -0.499 68.366 68.868 -0.006 0.000 0.977 56 T HN 0.566 nan 8.240 nan 0.000 0.527 57 S N -1.208 114.453 115.700 -0.065 0.000 2.615 57 S HA 0.424 4.893 4.470 -0.000 0.000 0.268 57 S C -0.092 174.465 174.600 -0.072 0.000 1.146 57 S CA -1.045 57.091 58.200 -0.107 0.000 0.818 57 S CB 0.097 63.281 63.200 -0.027 0.000 1.111 57 S HN 0.026 nan 8.310 nan 0.000 0.465 58 Y N 0.731 121.041 120.300 0.018 0.000 2.224 58 Y HA -0.135 4.415 4.550 -0.000 0.000 0.289 58 Y C 3.015 178.924 175.900 0.015 0.000 1.146 58 Y CA 1.590 59.700 58.100 0.016 0.000 1.182 58 Y CB -0.091 38.377 38.460 0.013 0.000 0.983 58 Y HN 0.741 nan 8.280 nan 0.000 0.524 59 Q N 1.044 120.942 119.800 0.163 0.000 2.030 59 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 59 Q C 2.411 178.452 176.000 0.068 0.000 0.986 59 Q CA 1.878 57.736 55.803 0.092 0.000 0.843 59 Q CB -0.360 28.413 28.738 0.059 0.000 0.904 59 Q HN 0.497 nan 8.270 nan 0.000 0.420 60 A N 1.167 124.020 122.820 0.056 0.000 1.933 60 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 60 A C 2.144 179.765 177.584 0.062 0.000 1.175 60 A CA 1.739 53.807 52.037 0.050 0.000 0.628 60 A CB -0.537 18.489 19.000 0.044 0.000 0.814 60 A HN 0.449 nan 8.150 nan 0.000 0.444 61 K N -0.206 120.238 120.400 0.073 0.000 2.002 61 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 61 K C 1.893 178.544 176.600 0.085 0.000 1.048 61 K CA 1.462 57.797 56.287 0.081 0.000 0.930 61 K CB -0.356 32.207 32.500 0.105 0.000 0.714 61 K HN 0.451 nan 8.250 nan 0.000 0.438 62 L N 0.810 122.089 121.223 0.094 0.000 2.042 62 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 62 L C 2.521 179.439 176.870 0.080 0.000 1.076 62 L CA 0.657 55.544 54.840 0.077 0.000 0.749 62 L CB -0.438 41.663 42.059 0.069 0.000 0.893 62 L HN 0.264 nan 8.230 nan 0.000 0.432 63 L N -0.187 121.085 121.223 0.082 0.000 2.072 63 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 63 L C 2.678 179.637 176.870 0.147 0.000 1.079 63 L CA 1.908 56.813 54.840 0.108 0.000 0.752 63 L CB -0.860 41.221 42.059 0.037 0.000 0.906 63 L HN 0.144 nan 8.230 nan 0.000 0.436 64 A N -0.159 122.716 122.820 0.092 0.000 1.892 64 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 64 A C 2.295 179.937 177.584 0.096 0.000 1.188 64 A CA 2.398 54.488 52.037 0.089 0.000 0.631 64 A CB -0.941 18.099 19.000 0.066 0.000 0.822 64 A HN 0.487 nan 8.150 nan 0.000 0.447 65 I N -0.661 119.956 120.570 0.078 0.000 2.226 65 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 65 I C 2.438 178.578 176.117 0.039 0.000 1.100 65 I CA 1.581 62.913 61.300 0.053 0.000 1.374 65 I CB -0.463 37.563 38.000 0.043 0.000 1.057 65 I HN 0.429 nan 8.210 nan 0.000 0.413 66 E N -0.235 119.999 120.200 0.057 0.000 2.204 66 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 66 E C 1.036 177.536 176.600 -0.166 0.000 0.990 66 E CA 1.019 57.408 56.400 -0.017 0.000 0.821 66 E CB -0.056 29.664 29.700 0.035 0.000 0.750 66 E HN 0.604 nan 8.360 nan 0.000 0.477 67 H N 0.082 119.150 119.070 -0.004 0.000 2.505 67 H HA 0.076 4.632 4.556 -0.000 0.000 0.286 67 H C -0.629 174.693 175.328 -0.011 0.000 1.072 67 H CA -0.181 55.861 56.048 -0.010 0.000 1.141 67 H CB 0.285 30.036 29.762 -0.019 0.000 1.550 67 H HN 0.026 nan 8.280 nan 0.000 0.547 68 D N 0.500 120.919 120.400 0.031 0.000 2.701 68 D HA -0.211 4.429 4.640 -0.000 0.000 0.235 68 D C -0.315 176.005 176.300 0.033 0.000 1.155 68 D CA 0.689 54.701 54.000 0.020 0.000 0.649 68 D CB -1.416 39.384 40.800 -0.001 0.000 1.050 68 D HN 0.515 nan 8.370 nan 0.000 0.425 69 I N 0.745 121.344 120.570 0.049 0.000 2.325 69 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 69 I C -1.797 174.342 176.117 0.035 0.000 1.019 69 I CA -1.827 59.496 61.300 0.038 0.000 1.302 69 I CB 0.924 38.948 38.000 0.039 0.000 1.401 69 I HN -0.335 nan 8.210 nan 0.000 0.485 70 P HA 0.149 nan 4.420 nan 0.000 0.265 70 P C -0.692 176.628 177.300 0.033 0.000 1.193 70 P CA 0.217 63.334 63.100 0.028 0.000 0.765 70 P CB 0.394 32.108 31.700 0.024 0.000 0.823 71 I N -0.908 119.682 120.570 0.033 0.000 3.145 71 I HA 0.955 5.125 4.170 -0.000 0.000 0.313 71 I C -1.099 175.036 176.117 0.030 0.000 1.122 71 I CA -1.476 59.845 61.300 0.035 0.000 0.987 71 I CB 2.510 40.535 38.000 0.040 0.000 1.236 71 I HN 0.335 nan 8.210 nan 0.000 0.453 72 A N 1.585 124.422 122.820 0.028 0.000 2.604 72 A HA 0.719 5.039 4.320 -0.000 0.000 0.295 72 A C -0.571 177.024 177.584 0.018 0.000 1.067 72 A CA -0.275 51.775 52.037 0.023 0.000 0.683 72 A CB 1.319 20.331 19.000 0.021 0.000 1.281 72 A HN 1.035 nan 8.150 nan 0.000 0.407 73 S N 0.341 116.049 115.700 0.014 0.000 2.624 73 S HA 0.397 4.867 4.470 -0.000 0.000 0.263 73 S C 1.101 175.704 174.600 0.005 0.000 1.287 73 S CA 0.091 58.294 58.200 0.005 0.000 0.990 73 S CB 0.610 63.812 63.200 0.003 0.000 0.950 73 S HN 1.704 nan 8.310 nan 0.000 0.561 74 L N 1.091 122.314 121.223 -0.000 0.000 2.079 74 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 74 L C 1.939 178.811 176.870 0.004 0.000 1.081 74 L CA 2.317 57.157 54.840 0.001 0.000 0.752 74 L CB -1.098 40.959 42.059 -0.003 0.000 0.896 74 L HN 0.911 nan 8.230 nan 0.000 0.433 75 D N -1.711 118.691 120.400 0.003 0.000 2.363 75 D HA -0.196 4.444 4.640 -0.000 0.000 0.220 75 D C 1.582 177.886 176.300 0.007 0.000 0.994 75 D CA 0.588 54.591 54.000 0.004 0.000 0.890 75 D CB -0.228 40.574 40.800 0.003 0.000 0.906 75 D HN 0.570 nan 8.370 nan 0.000 0.530 76 Q N 0.366 120.171 119.800 0.008 0.000 2.392 76 Q HA 0.120 4.460 4.340 -0.000 0.000 0.203 76 Q C 0.840 176.846 176.000 0.011 0.000 0.917 76 Q CA 0.046 55.855 55.803 0.010 0.000 0.939 76 Q CB 1.267 30.012 28.738 0.012 0.000 1.063 76 Q HN 0.336 nan 8.270 nan 0.000 0.516 77 V N -3.164 116.756 119.914 0.011 0.000 3.019 77 V HA 0.357 4.477 4.120 -0.000 0.000 0.317 77 V C 0.028 176.128 176.094 0.010 0.000 1.094 77 V CA -0.794 61.513 62.300 0.012 0.000 1.000 77 V CB 1.879 33.711 31.823 0.015 0.000 1.060 77 V HN -0.176 nan 8.190 nan 0.000 0.443 78 D N 1.190 121.597 120.400 0.010 0.000 2.271 78 D HA 0.504 5.144 4.640 -0.000 0.000 0.206 78 D C 0.611 176.915 176.300 0.007 0.000 0.967 78 D CA 1.821 55.826 54.000 0.008 0.000 0.867 78 D CB 0.898 41.703 40.800 0.009 0.000 0.960 78 D HN 1.093 nan 8.370 nan 0.000 0.509 79 A N -0.420 122.404 122.820 0.008 0.000 2.566 79 A HA 0.499 4.819 4.320 -0.000 0.000 0.290 79 A C -1.776 175.813 177.584 0.009 0.000 1.071 79 A CA -0.637 51.403 52.037 0.005 0.000 0.658 79 A CB 0.783 19.784 19.000 0.001 0.000 1.285 79 A HN -0.078 nan 8.150 nan 0.000 0.427 80 I N 2.221 122.793 120.570 0.004 0.000 2.328 80 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 80 I C 0.028 176.153 176.117 0.013 0.000 1.012 80 I CA -0.183 61.122 61.300 0.009 0.000 1.195 80 I CB 0.900 38.899 38.000 -0.002 0.000 1.350 80 I HN 0.746 nan 8.210 nan 0.000 0.464 81 D N 4.655 125.071 120.400 0.028 0.000 2.103 81 D HA -0.003 4.637 4.640 -0.000 0.000 0.199 81 D C 0.474 176.799 176.300 0.041 0.000 0.978 81 D CA 1.538 55.558 54.000 0.035 0.000 0.829 81 D CB 0.783 41.611 40.800 0.047 0.000 0.981 81 D HN 0.210 nan 8.370 nan 0.000 0.464 82 V N 0.021 119.966 119.914 0.051 0.000 2.888 82 V HA 0.616 4.736 4.120 -0.000 0.000 0.309 82 V C -0.881 175.243 176.094 0.050 0.000 1.114 82 V CA -0.995 61.337 62.300 0.053 0.000 0.940 82 V CB 2.148 34.014 31.823 0.071 0.000 1.021 82 V HN 0.152 nan 8.190 nan 0.000 0.426 83 A N 3.591 126.446 122.820 0.059 0.000 2.371 83 A HA 0.953 5.273 4.320 -0.000 0.000 0.311 83 A C -1.228 176.418 177.584 0.103 0.000 1.068 83 A CA -0.604 51.468 52.037 0.058 0.000 0.744 83 A CB 1.925 20.914 19.000 -0.018 0.000 1.239 83 A HN 0.760 nan 8.150 nan 0.000 0.435 84 V N 2.268 122.180 119.914 -0.003 0.000 2.588 84 V HA 0.723 4.843 4.120 -0.000 0.000 0.304 84 V C -0.803 175.270 176.094 -0.035 0.000 1.042 84 V CA -0.396 61.812 62.300 -0.154 0.000 0.877 84 V CB 1.827 33.250 31.823 -0.667 0.000 0.996 84 V HN 1.039 nan 8.190 nan 0.000 0.425 85 D N 1.319 121.723 120.400 0.007 0.000 2.725 85 D HA 0.564 5.204 4.640 -0.000 0.000 0.292 85 D C -0.040 176.242 176.300 -0.029 0.000 1.288 85 D CA 0.202 54.229 54.000 0.046 0.000 0.784 85 D CB 2.385 43.300 40.800 0.192 0.000 1.308 85 D HN 0.707 nan 8.370 nan 0.000 0.429 86 G N -0.770 108.008 108.800 -0.037 0.000 2.671 86 G HA2 0.837 4.797 3.960 -0.000 0.000 0.275 86 G HA3 0.837 4.797 3.960 -0.000 0.000 0.275 86 G C -1.088 173.745 174.900 -0.111 0.000 1.368 86 G CA 0.058 45.113 45.100 -0.074 0.000 1.044 86 G HN 0.683 nan 8.290 nan 0.000 0.543 87 A N -1.737 121.017 122.820 -0.111 0.000 2.608 87 A HA 0.594 4.914 4.320 -0.000 0.000 0.292 87 A C -0.222 177.308 177.584 -0.089 0.000 1.066 87 A CA -0.335 51.623 52.037 -0.132 0.000 0.676 87 A CB 1.061 19.972 19.000 -0.148 0.000 1.277 87 A HN 0.368 nan 8.150 nan 0.000 0.413 88 D N 0.313 120.664 120.400 -0.081 0.000 2.240 88 D HA 0.134 4.774 4.640 -0.000 0.000 0.206 88 D C 0.032 176.302 176.300 -0.050 0.000 0.963 88 D CA 1.275 55.244 54.000 -0.052 0.000 0.863 88 D CB 0.581 41.360 40.800 -0.035 0.000 0.973 88 D HN 0.651 nan 8.370 nan 0.000 0.501 89 E N -0.273 119.893 120.200 -0.057 0.000 2.366 89 E HA 0.466 4.816 4.350 -0.000 0.000 0.278 89 E C -1.410 175.154 176.600 -0.061 0.000 0.923 89 E CA -0.596 55.770 56.400 -0.056 0.000 0.761 89 E CB 3.516 33.189 29.700 -0.045 0.000 1.231 89 E HN -0.293 nan 8.360 nan 0.000 0.443 90 V N 2.789 122.665 119.914 -0.064 0.000 2.482 90 V HA 0.165 4.285 4.120 -0.000 0.000 0.295 90 V C -0.408 175.656 176.094 -0.050 0.000 1.026 90 V CA -0.907 61.356 62.300 -0.062 0.000 0.856 90 V CB 1.522 33.298 31.823 -0.079 0.000 1.001 90 V HN 0.743 nan 8.190 nan 0.000 0.424 91 D N 5.863 126.245 120.400 -0.031 0.000 2.433 91 D HA 0.347 4.987 4.640 -0.000 0.000 0.255 91 D C -1.918 174.374 176.300 -0.013 0.000 1.226 91 D CA -2.055 51.936 54.000 -0.015 0.000 1.015 91 D CB 0.873 41.681 40.800 0.014 0.000 1.091 91 D HN 0.213 nan 8.370 nan 0.000 0.527 92 P HA -0.055 nan 4.420 nan 0.000 0.218 92 P C 0.429 177.726 177.300 -0.005 0.000 1.149 92 P CA 1.312 64.411 63.100 -0.002 0.000 0.817 92 P CB -0.041 31.666 31.700 0.012 0.000 0.785 93 N N -0.745 117.955 118.700 0.001 0.000 2.398 93 N HA 0.159 4.899 4.740 -0.000 0.000 0.188 93 N C 0.008 175.513 175.510 -0.008 0.000 1.122 93 N CA -0.087 52.962 53.050 -0.001 0.000 0.866 93 N CB -0.167 38.324 38.487 0.008 0.000 0.970 93 N HN -0.054 nan 8.380 nan 0.000 0.462 94 L N -0.489 120.723 121.223 -0.019 0.000 4.140 94 L HA -0.233 4.107 4.340 -0.000 0.000 0.406 94 L C -0.689 176.171 176.870 -0.016 0.000 1.175 94 L CA 0.090 54.908 54.840 -0.037 0.000 0.939 94 L CB -2.004 40.022 42.059 -0.055 0.000 2.105 94 L HN 0.346 nan 8.230 nan 0.000 0.803 95 N N 1.226 119.931 118.700 0.008 0.000 2.513 95 N HA 0.715 5.455 4.740 -0.000 0.000 0.274 95 N C -0.110 175.420 175.510 0.033 0.000 1.189 95 N CA -0.124 52.950 53.050 0.040 0.000 0.975 95 N CB 1.557 40.069 38.487 0.041 0.000 1.157 95 N HN 0.194 nan 8.380 nan 0.000 0.465 96 L N 0.740 122.009 121.223 0.077 0.000 2.301 96 L HA 0.637 4.977 4.340 -0.000 0.000 0.264 96 L C -0.031 176.880 176.870 0.069 0.000 1.016 96 L CA -0.905 53.955 54.840 0.034 0.000 0.821 96 L CB 1.643 43.694 42.059 -0.015 0.000 1.346 96 L HN 0.253 nan 8.230 nan 0.000 0.429 97 I N 1.041 121.620 120.570 0.016 0.000 2.441 97 I HA 0.445 4.615 4.170 -0.000 0.000 0.295 97 I C -0.392 175.692 176.117 -0.054 0.000 0.994 97 I CA -0.510 60.812 61.300 0.035 0.000 1.144 97 I CB 1.897 39.921 38.000 0.040 0.000 1.314 97 I HN 0.583 nan 8.210 nan 0.000 0.445 98 K N 2.581 122.936 120.400 -0.075 0.000 2.433 98 K HA 0.717 5.037 4.320 -0.000 0.000 0.252 98 K C 0.198 176.779 176.600 -0.032 0.000 1.015 98 K CA -0.515 55.662 56.287 -0.184 0.000 0.860 98 K CB 2.214 34.342 32.500 -0.619 0.000 1.359 98 K HN 0.793 nan 8.250 nan 0.000 0.452 99 G N 0.614 109.395 108.800 -0.032 0.000 2.205 99 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.180 99 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.180 99 G C 0.805 175.719 174.900 0.023 0.000 1.004 99 G CA 0.343 45.460 45.100 0.028 0.000 0.670 99 G HN 0.601 nan 8.290 nan 0.000 0.496 100 R N 0.680 121.183 120.500 0.005 0.000 2.113 100 R HA -0.107 4.233 4.340 -0.000 0.000 0.244 100 R C 2.542 178.846 176.300 0.007 0.000 1.142 100 R CA 2.624 58.727 56.100 0.005 0.000 0.953 100 R CB -0.801 29.495 30.300 -0.006 0.000 0.860 100 R HN 0.529 nan 8.270 nan 0.000 0.438 101 G N -1.216 107.586 108.800 0.003 0.000 2.679 101 G HA2 0.076 4.036 3.960 -0.000 0.000 0.212 101 G HA3 0.076 4.036 3.960 -0.000 0.000 0.212 101 G C 0.841 175.755 174.900 0.022 0.000 1.137 101 G CA 0.590 45.696 45.100 0.010 0.000 0.787 101 G HN 0.633 nan 8.290 nan 0.000 0.534 102 A N -1.705 121.132 122.820 0.030 0.000 3.021 102 A HA -0.050 4.270 4.320 -0.000 0.000 0.257 102 A C 1.702 179.312 177.584 0.043 0.000 1.277 102 A CA 1.443 53.505 52.037 0.042 0.000 1.012 102 A CB -1.683 17.343 19.000 0.044 0.000 1.147 102 A HN 1.600 nan 8.150 nan 0.000 0.861 103 A N -0.144 122.697 122.820 0.034 0.000 2.415 103 A HA 0.517 4.837 4.320 -0.000 0.000 0.248 103 A C 1.601 179.217 177.584 0.054 0.000 1.299 103 A CA 0.692 52.744 52.037 0.025 0.000 0.899 103 A CB -0.877 18.128 19.000 0.008 0.000 0.997 103 A HN 1.734 nan 8.150 nan 0.000 0.506 104 L N -2.890 118.388 121.223 0.092 0.000 2.129 104 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 104 L C 2.006 178.968 176.870 0.154 0.000 1.087 104 L CA 2.185 57.138 54.840 0.189 0.000 0.757 104 L CB -1.577 40.618 42.059 0.226 0.000 0.896 104 L HN 0.134 nan 8.230 nan 0.000 0.434 105 T N 0.232 114.824 114.554 0.063 0.000 2.668 105 T HA -0.059 4.291 4.350 -0.000 0.000 0.262 105 T C 2.013 176.709 174.700 -0.007 0.000 1.045 105 T CA 1.817 63.923 62.100 0.009 0.000 1.152 105 T CB -0.150 68.713 68.868 -0.007 0.000 0.864 105 T HN 0.205 nan 8.240 nan 0.000 0.419 106 M N 1.152 120.746 119.600 -0.009 0.000 2.159 106 M HA -0.016 4.464 4.480 -0.000 0.000 0.263 106 M C 2.130 178.429 176.300 -0.000 0.000 1.063 106 M CA 1.354 56.639 55.300 -0.025 0.000 1.110 106 M CB -1.107 31.460 32.600 -0.056 0.000 1.374 106 M HN 0.378 nan 8.290 nan 0.000 0.411 107 E N -0.044 120.188 120.200 0.052 0.000 2.058 107 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 107 E C 2.118 178.788 176.600 0.117 0.000 0.997 107 E CA 1.333 57.791 56.400 0.096 0.000 0.801 107 E CB -0.110 29.689 29.700 0.165 0.000 0.746 107 E HN 0.422 nan 8.360 nan 0.000 0.450 108 K N 0.672 121.145 120.400 0.122 0.000 2.097 108 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 108 K C 2.113 178.647 176.600 -0.110 0.000 1.050 108 K CA 0.744 56.955 56.287 -0.127 0.000 0.938 108 K CB -0.022 32.207 32.500 -0.452 0.000 0.718 108 K HN 0.056 nan 8.250 nan 0.000 0.442 109 I N 0.883 121.403 120.570 -0.084 0.000 2.151 109 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 109 I C 2.135 178.244 176.117 -0.012 0.000 1.080 109 I CA 1.455 62.717 61.300 -0.063 0.000 1.339 109 I CB -0.146 37.820 38.000 -0.057 0.000 1.039 109 I HN 0.202 nan 8.210 nan 0.000 0.409 110 I N 0.051 120.602 120.570 -0.031 0.000 2.333 110 I HA -0.208 3.962 4.170 -0.000 0.000 0.246 110 I C 2.296 178.363 176.117 -0.083 0.000 1.106 110 I CA 1.199 62.476 61.300 -0.038 0.000 1.411 110 I CB -0.233 37.743 38.000 -0.040 0.000 1.082 110 I HN 0.160 nan 8.210 nan 0.000 0.420 111 E N -0.022 120.076 120.200 -0.171 0.000 2.150 111 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 111 E C 1.938 178.405 176.600 -0.220 0.000 0.985 111 E CA 0.999 57.161 56.400 -0.397 0.000 0.814 111 E CB -0.165 28.990 29.700 -0.909 0.000 0.752 111 E HN 0.467 nan 8.360 nan 0.000 0.466 112 Y N 1.360 121.529 120.300 -0.218 0.000 2.274 112 Y HA -0.150 4.400 4.550 -0.000 0.000 0.290 112 Y C 1.396 177.240 175.900 -0.093 0.000 1.145 112 Y CA 1.418 59.431 58.100 -0.144 0.000 1.203 112 Y CB 0.198 38.575 38.460 -0.139 0.000 0.984 112 Y HN -0.199 nan 8.280 nan 0.000 0.533 113 R N 0.237 120.709 120.500 -0.047 0.000 2.359 113 R HA 0.368 4.708 4.340 -0.000 0.000 0.231 113 R C 0.239 176.487 176.300 -0.087 0.000 0.913 113 R CA 0.265 56.305 56.100 -0.101 0.000 1.075 113 R CB 0.221 30.522 30.300 0.001 0.000 1.087 113 R HN 0.176 nan 8.270 nan 0.000 0.515 114 A N -0.011 122.758 122.820 -0.086 0.000 2.354 114 A HA 0.456 4.776 4.320 -0.000 0.000 0.269 114 A C 1.389 178.956 177.584 -0.028 0.000 1.109 114 A CA -0.178 51.833 52.037 -0.043 0.000 0.800 114 A CB 0.715 19.697 19.000 -0.031 0.000 1.045 114 A HN 0.331 nan 8.150 nan 0.000 0.489 115 G N 0.888 109.683 108.800 -0.008 0.000 2.418 115 G HA2 0.153 4.113 3.960 -0.000 0.000 0.217 115 G HA3 0.153 4.113 3.960 -0.000 0.000 0.217 115 G C 0.546 175.453 174.900 0.012 0.000 1.158 115 G CA 1.528 46.626 45.100 -0.003 0.000 0.771 115 G HN 0.768 nan 8.290 nan 0.000 0.545 116 T N 0.080 114.651 114.554 0.029 0.000 2.937 116 T HA 0.396 4.746 4.350 -0.000 0.000 0.297 116 T C -1.847 172.907 174.700 0.090 0.000 0.991 116 T CA -0.567 61.553 62.100 0.034 0.000 0.990 116 T CB 2.036 70.905 68.868 0.002 0.000 0.991 116 T HN 0.026 nan 8.240 nan 0.000 0.440 117 F N 5.140 125.040 119.950 -0.083 0.000 2.361 117 F HA 0.626 5.153 4.527 -0.000 0.000 0.364 117 F C -0.842 174.875 175.800 -0.138 0.000 1.120 117 F CA -2.163 55.787 58.000 -0.082 0.000 1.102 117 F CB -0.016 38.967 39.000 -0.028 0.000 1.183 117 F HN 0.452 nan 8.300 nan 0.000 0.476 118 I N 6.923 127.431 120.570 -0.105 0.000 2.321 118 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 118 I C -0.661 175.179 176.117 -0.462 0.000 0.998 118 I CA -0.907 60.170 61.300 -0.371 0.000 1.227 118 I CB 1.591 39.357 38.000 -0.391 0.000 1.368 118 I HN 0.186 nan 8.210 nan 0.000 0.466 119 V N 7.618 127.200 119.914 -0.554 0.000 2.439 119 V HA 0.416 4.536 4.120 -0.000 0.000 0.282 119 V C 0.046 175.974 176.094 -0.277 0.000 1.039 119 V CA -0.538 61.486 62.300 -0.461 0.000 0.913 119 V CB 1.531 33.038 31.823 -0.525 0.000 0.983 119 V HN 0.459 nan 8.190 nan 0.000 0.460 120 L N 6.267 127.372 121.223 -0.196 0.000 2.341 120 L HA 0.899 5.239 4.340 -0.000 0.000 0.278 120 L C -0.602 176.218 176.870 -0.083 0.000 1.005 120 L CA -0.774 53.992 54.840 -0.123 0.000 0.818 120 L CB 1.841 43.848 42.059 -0.087 0.000 1.259 120 L HN 0.592 nan 8.230 nan 0.000 0.418 121 V N -1.036 118.839 119.914 -0.065 0.000 3.147 121 V HA 0.538 4.658 4.120 -0.000 0.000 0.299 121 V C -1.161 174.914 176.094 -0.032 0.000 1.302 121 V CA -1.080 61.191 62.300 -0.048 0.000 1.015 121 V CB 1.977 33.760 31.823 -0.068 0.000 1.086 121 V HN 0.814 nan 8.190 nan 0.000 0.437 122 D N 0.629 121.017 120.400 -0.020 0.000 2.423 122 D HA 0.405 5.045 4.640 -0.000 0.000 0.255 122 D C 0.847 177.131 176.300 -0.026 0.000 1.174 122 D CA 0.064 54.053 54.000 -0.019 0.000 1.008 122 D CB 1.022 41.818 40.800 -0.008 0.000 1.101 122 D HN 0.812 nan 8.370 nan 0.000 0.516 123 E N -0.233 119.952 120.200 -0.024 0.000 2.265 123 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 123 E C 1.663 178.245 176.600 -0.030 0.000 0.996 123 E CA 0.791 57.175 56.400 -0.028 0.000 0.832 123 E CB -0.328 29.358 29.700 -0.023 0.000 0.756 123 E HN 0.391 nan 8.360 nan 0.000 0.491 124 R N 0.636 121.120 120.500 -0.026 0.000 2.127 124 R HA -0.081 4.259 4.340 -0.000 0.000 0.238 124 R C 1.638 177.914 176.300 -0.039 0.000 1.134 124 R CA 1.427 57.510 56.100 -0.029 0.000 0.975 124 R CB -0.152 30.135 30.300 -0.022 0.000 0.865 124 R HN 0.034 nan 8.270 nan 0.000 0.447 125 K N 0.398 120.773 120.400 -0.042 0.000 2.288 125 K HA 0.047 4.367 4.320 -0.000 0.000 0.201 125 K C 0.310 176.874 176.600 -0.061 0.000 1.048 125 K CA 0.449 56.705 56.287 -0.052 0.000 0.956 125 K CB 0.034 32.501 32.500 -0.055 0.000 0.746 125 K HN 0.081 nan 8.250 nan 0.000 0.461 126 L N 1.782 122.970 121.223 -0.057 0.000 2.455 126 L HA 0.096 4.436 4.340 -0.000 0.000 0.272 126 L C 0.136 176.962 176.870 -0.074 0.000 1.174 126 L CA -0.498 54.306 54.840 -0.059 0.000 0.869 126 L CB 0.214 42.245 42.059 -0.048 0.000 1.130 126 L HN -0.106 nan 8.230 nan 0.000 0.474 127 V N -0.893 118.969 119.914 -0.087 0.000 3.102 127 V HA 0.445 4.565 4.120 -0.000 0.000 0.312 127 V C -0.074 175.953 176.094 -0.112 0.000 1.135 127 V CA -0.772 61.445 62.300 -0.138 0.000 1.022 127 V CB 2.239 33.943 31.823 -0.199 0.000 1.056 127 V HN 0.547 nan 8.190 nan 0.000 0.436 128 D N 0.186 120.496 120.400 -0.150 0.000 2.305 128 D HA 0.175 4.815 4.640 -0.000 0.000 0.206 128 D C -0.068 176.305 176.300 0.122 0.000 0.974 128 D CA 1.895 55.895 54.000 0.000 0.000 0.871 128 D CB 0.206 41.051 40.800 0.075 0.000 0.947 128 D HN 0.805 nan 8.370 nan 0.000 0.516 129 Y N -2.404 117.898 120.300 0.002 0.000 2.624 129 Y HA 0.463 5.013 4.550 -0.000 0.000 0.334 129 Y C -1.114 174.790 175.900 0.007 0.000 1.155 129 Y CA -1.591 56.510 58.100 0.002 0.000 1.046 129 Y CB 0.384 38.847 38.460 0.005 0.000 1.316 129 Y HN -0.396 nan 8.280 nan 0.000 0.457 130 L N 2.171 123.487 121.223 0.154 0.000 2.455 130 L HA 0.222 4.562 4.340 -0.000 0.000 0.272 130 L C 0.524 177.484 176.870 0.150 0.000 1.174 130 L CA 0.456 55.345 54.840 0.081 0.000 0.869 130 L CB 0.072 42.174 42.059 0.071 0.000 1.130 130 L HN 1.032 nan 8.230 nan 0.000 0.474 131 C N 1.287 120.624 119.300 0.062 0.000 4.924 131 C HA -0.163 4.297 4.460 -0.000 0.000 0.239 131 C C 2.154 177.175 174.990 0.051 0.000 1.180 131 C CA 0.767 59.851 59.018 0.110 0.000 1.530 131 C CB -2.248 25.625 27.740 0.222 0.000 1.701 131 C HN 1.012 nan 8.230 nan 0.000 0.666 132 Q N 0.566 120.235 119.800 -0.218 0.000 2.119 132 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 132 Q C 2.042 177.953 176.000 -0.150 0.000 0.972 132 Q CA 1.860 57.420 55.803 -0.404 0.000 0.847 132 Q CB 0.098 28.302 28.738 -0.890 0.000 0.903 132 Q HN 0.808 nan 8.270 nan 0.000 0.433 133 K N -1.744 118.591 120.400 -0.109 0.000 2.474 133 K HA 0.239 4.559 4.320 -0.000 0.000 0.202 133 K C 0.157 176.745 176.600 -0.021 0.000 1.248 133 K CA 0.025 56.277 56.287 -0.058 0.000 0.946 133 K CB 1.062 33.521 32.500 -0.068 0.000 1.102 133 K HN 0.110 nan 8.250 nan 0.000 0.541 134 M N 1.358 120.953 119.600 -0.010 0.000 2.619 134 M HA 0.406 4.886 4.480 -0.000 0.000 0.297 134 M C -2.767 173.560 176.300 0.044 0.000 1.229 134 M CA -2.368 52.939 55.300 0.012 0.000 0.860 134 M CB 1.846 34.448 32.600 0.003 0.000 1.741 134 M HN -0.180 nan 8.290 nan 0.000 0.462 135 P HA 0.353 nan 4.420 nan 0.000 0.278 135 P C -0.783 176.579 177.300 0.103 0.000 1.266 135 P CA -0.460 62.684 63.100 0.073 0.000 0.807 135 P CB 0.946 32.668 31.700 0.036 0.000 1.094 136 V N 2.853 122.866 119.914 0.165 0.000 2.368 136 V HA 0.198 4.318 4.120 -0.000 0.000 0.266 136 V C -2.063 174.122 176.094 0.152 0.000 1.045 136 V CA -1.719 60.695 62.300 0.190 0.000 0.899 136 V CB 0.413 32.427 31.823 0.319 0.000 1.006 136 V HN 0.525 nan 8.190 nan 0.000 0.470 137 P HA 0.289 nan 4.420 nan 0.000 0.268 137 P C -0.588 176.786 177.300 0.124 0.000 1.204 137 P CA 0.197 63.360 63.100 0.105 0.000 0.768 137 P CB 0.495 32.248 31.700 0.088 0.000 0.842 138 I N 1.922 122.565 120.570 0.120 0.000 2.439 138 I HA 0.259 4.429 4.170 -0.000 0.000 0.285 138 I C 0.399 176.587 176.117 0.119 0.000 1.021 138 I CA -0.728 60.646 61.300 0.124 0.000 1.091 138 I CB 1.829 39.915 38.000 0.143 0.000 1.242 138 I HN 0.268 nan 8.210 nan 0.000 0.439 139 E N 6.699 126.959 120.200 0.100 0.000 2.229 139 E HA 0.496 4.846 4.350 -0.000 0.000 0.283 139 E C -1.040 175.614 176.600 0.089 0.000 1.030 139 E CA -0.558 55.899 56.400 0.096 0.000 0.836 139 E CB 1.323 31.066 29.700 0.071 0.000 1.068 139 E HN 0.479 nan 8.360 nan 0.000 0.401 140 V N 2.258 122.237 119.914 0.109 0.000 2.962 140 V HA 0.472 4.592 4.120 -0.000 0.000 0.313 140 V C -0.284 175.822 176.094 0.019 0.000 1.099 140 V CA -1.187 61.168 62.300 0.092 0.000 0.971 140 V CB 1.585 33.506 31.823 0.163 0.000 1.028 140 V HN 0.561 nan 8.190 nan 0.000 0.430 141 I N 4.088 124.651 120.570 -0.012 0.000 2.598 141 I HA 0.207 4.377 4.170 -0.000 0.000 0.284 141 I C -1.151 174.870 176.117 -0.160 0.000 1.140 141 I CA -1.601 59.648 61.300 -0.086 0.000 1.420 141 I CB 1.079 39.052 38.000 -0.046 0.000 1.387 141 I HN 0.589 nan 8.210 nan 0.000 0.553 142 P HA -0.230 nan 4.420 nan 0.000 0.216 142 P C 1.359 178.597 177.300 -0.104 0.000 1.157 142 P CA 1.508 64.127 63.100 -0.801 0.000 0.880 142 P CB 0.090 31.165 31.700 -1.041 0.000 0.791 143 Q N -1.098 118.684 119.800 -0.030 0.000 2.488 143 Q HA 0.061 4.401 4.340 -0.000 0.000 0.211 143 Q C 1.539 177.591 176.000 0.087 0.000 0.967 143 Q CA 1.183 57.042 55.803 0.093 0.000 0.926 143 Q CB -0.571 28.189 28.738 0.037 0.000 0.992 143 Q HN 0.095 nan 8.270 nan 0.000 0.506 144 A N 1.094 123.958 122.820 0.075 0.000 2.275 144 A HA 0.031 4.351 4.320 -0.000 0.000 0.212 144 A C 1.579 179.201 177.584 0.063 0.000 1.201 144 A CA -0.014 52.045 52.037 0.038 0.000 0.843 144 A CB -0.937 18.082 19.000 0.033 0.000 0.873 144 A HN 0.740 nan 8.150 nan 0.000 0.492 145 W N 1.027 122.369 121.300 0.071 0.000 2.363 145 W HA -0.167 4.493 4.660 -0.000 0.000 0.296 145 W C 1.404 177.982 176.519 0.098 0.000 1.212 145 W CA 1.469 58.893 57.345 0.132 0.000 1.260 145 W CB -0.741 28.895 29.460 0.293 0.000 1.131 145 W HN 0.361 nan 8.180 nan 0.000 0.530 146 K N 1.359 121.027 120.400 -1.221 0.000 2.062 146 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 146 K C 2.503 178.806 176.600 -0.494 0.000 1.051 146 K CA 1.810 57.342 56.287 -1.259 0.000 0.941 146 K CB -0.468 31.262 32.500 -1.282 0.000 0.719 146 K HN 0.022 nan 8.250 nan 0.000 0.440 147 A N 1.325 123.952 122.820 -0.322 0.000 1.902 147 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 147 A C 2.081 179.609 177.584 -0.093 0.000 1.181 147 A CA 1.446 53.384 52.037 -0.164 0.000 0.623 147 A CB -0.576 18.358 19.000 -0.109 0.000 0.818 147 A HN 0.351 nan 8.150 nan 0.000 0.443 148 I N -0.694 119.846 120.570 -0.050 0.000 2.226 148 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 148 I C 2.356 178.495 176.117 0.037 0.000 1.100 148 I CA 1.175 62.492 61.300 0.028 0.000 1.374 148 I CB -0.192 37.860 38.000 0.087 0.000 1.057 148 I HN 0.324 nan 8.210 nan 0.000 0.413 149 I N 0.576 121.152 120.570 0.010 0.000 2.252 149 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 149 I C 2.409 178.521 176.117 -0.008 0.000 1.102 149 I CA 1.535 62.855 61.300 0.033 0.000 1.385 149 I CB -0.063 37.974 38.000 0.062 0.000 1.064 149 I HN 0.249 nan 8.210 nan 0.000 0.414 150 E N 0.329 120.493 120.200 -0.060 0.000 2.077 150 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 150 E C 1.924 178.503 176.600 -0.036 0.000 0.989 150 E CA 1.305 57.671 56.400 -0.057 0.000 0.800 150 E CB -0.061 29.586 29.700 -0.087 0.000 0.746 150 E HN 0.513 nan 8.360 nan 0.000 0.452 151 E N 0.467 120.652 120.200 -0.025 0.000 2.338 151 E HA -0.112 4.238 4.350 -0.000 0.000 0.197 151 E C 1.792 178.392 176.600 0.001 0.000 1.007 151 E CA 0.381 56.768 56.400 -0.022 0.000 0.849 151 E CB 0.045 29.741 29.700 -0.006 0.000 0.774 151 E HN 0.243 nan 8.360 nan 0.000 0.506 152 L N 0.930 122.193 121.223 0.067 0.000 2.465 152 L HA -0.099 4.241 4.340 -0.000 0.000 0.224 152 L C 2.397 179.325 176.870 0.096 0.000 1.145 152 L CA 0.539 55.486 54.840 0.179 0.000 0.834 152 L CB -0.435 41.722 42.059 0.163 0.000 0.944 152 L HN 0.201 nan 8.230 nan 0.000 0.451 153 S N 1.270 116.973 115.700 0.005 0.000 2.374 153 S HA -0.261 4.209 4.470 -0.000 0.000 0.227 153 S C 1.930 176.509 174.600 -0.034 0.000 1.037 153 S CA 1.538 59.731 58.200 -0.012 0.000 1.024 153 S CB -0.922 62.260 63.200 -0.031 0.000 0.861 153 S HN 0.631 nan 8.310 nan 0.000 0.456 154 I N -2.703 117.783 120.570 -0.140 0.000 2.657 154 I HA -0.010 4.160 4.170 -0.000 0.000 0.261 154 I C 1.548 177.552 176.117 -0.188 0.000 1.212 154 I CA 1.323 62.487 61.300 -0.226 0.000 1.453 154 I CB -0.649 37.112 38.000 -0.398 0.000 1.092 154 I HN 0.091 nan 8.210 nan 0.000 0.452 155 F N 1.543 121.556 119.950 0.104 0.000 2.776 155 F HA 0.182 4.709 4.527 -0.000 0.000 0.300 155 F C 1.248 177.137 175.800 0.148 0.000 1.116 155 F CA 0.052 58.160 58.000 0.181 0.000 1.375 155 F CB -0.686 38.548 39.000 0.389 0.000 1.109 155 F HN 0.258 nan 8.300 nan 0.000 0.585 156 N N -0.057 118.766 118.700 0.205 0.000 2.829 156 N HA -0.195 4.544 4.740 -0.000 0.000 0.250 156 N C -0.288 175.271 175.510 0.082 0.000 1.090 156 N CA 0.598 53.719 53.050 0.117 0.000 0.781 156 N CB -1.258 37.299 38.487 0.117 0.000 1.124 156 N HN 0.233 nan 8.380 nan 0.000 0.559 157 A N 0.587 123.429 122.820 0.037 0.000 2.354 157 A HA 0.467 4.787 4.320 -0.000 0.000 0.269 157 A C 0.447 177.954 177.584 -0.128 0.000 1.109 157 A CA -0.265 51.652 52.037 -0.200 0.000 0.800 157 A CB 0.488 19.081 19.000 -0.678 0.000 1.045 157 A HN 0.395 nan 8.150 nan 0.000 0.489 158 K N 1.751 122.076 120.400 -0.125 0.000 2.267 158 K HA 0.541 4.861 4.320 -0.000 0.000 0.282 158 K C -0.418 176.124 176.600 -0.098 0.000 1.078 158 K CA -0.048 56.196 56.287 -0.072 0.000 0.903 158 K CB 0.539 33.015 32.500 -0.039 0.000 1.111 158 K HN 0.772 nan 8.250 nan 0.000 0.475 159 A N 4.594 127.377 122.820 -0.063 0.000 2.342 159 A HA 0.474 4.794 4.320 -0.000 0.000 0.323 159 A C -1.126 176.472 177.584 0.024 0.000 1.125 159 A CA -0.721 51.292 52.037 -0.039 0.000 0.785 159 A CB 0.937 19.919 19.000 -0.031 0.000 1.221 159 A HN 0.813 nan 8.150 nan 0.000 0.463 160 E N 1.056 121.275 120.200 0.032 0.000 2.293 160 E HA 0.358 4.708 4.350 -0.000 0.000 0.270 160 E C -1.470 175.159 176.600 0.047 0.000 0.879 160 E CA -1.015 55.416 56.400 0.050 0.000 0.756 160 E CB 2.497 32.207 29.700 0.016 0.000 1.208 160 E HN 0.550 nan 8.360 nan 0.000 0.428 161 L N 2.679 123.925 121.223 0.039 0.000 2.410 161 L HA 0.145 4.485 4.340 -0.000 0.000 0.273 161 L C 0.179 176.972 176.870 -0.129 0.000 1.144 161 L CA 0.396 55.190 54.840 -0.076 0.000 0.863 161 L CB 0.291 42.161 42.059 -0.315 0.000 1.140 161 L HN 0.444 nan 8.230 nan 0.000 0.463 162 R N 5.261 125.692 120.500 -0.115 0.000 2.347 162 R HA 0.314 4.654 4.340 -0.000 0.000 0.304 162 R C -0.895 175.307 176.300 -0.164 0.000 1.072 162 R CA -0.539 55.500 56.100 -0.100 0.000 0.980 162 R CB 0.473 30.742 30.300 -0.051 0.000 0.986 162 R HN 0.584 nan 8.270 nan 0.000 0.448 163 M N 2.585 122.103 119.600 -0.137 0.000 2.404 163 M HA 0.296 4.776 4.480 -0.000 0.000 0.338 163 M C 0.554 176.787 176.300 -0.111 0.000 1.150 163 M CA -0.843 54.363 55.300 -0.157 0.000 1.016 163 M CB 1.477 33.995 32.600 -0.137 0.000 1.672 163 M HN 0.710 nan 8.290 nan 0.000 0.448 164 G N 1.247 109.977 108.800 -0.116 0.000 2.491 164 G HA2 0.429 4.389 3.960 -0.000 0.000 0.242 164 G HA3 0.429 4.389 3.960 -0.000 0.000 0.242 164 G C 0.489 175.353 174.900 -0.060 0.000 1.266 164 G CA -0.537 44.517 45.100 -0.078 0.000 0.844 164 G HN 0.565 nan 8.290 nan 0.000 0.571 165 V N 1.611 121.499 119.914 -0.042 0.000 2.806 165 V HA 0.031 4.151 4.120 -0.000 0.000 0.239 165 V C 1.696 177.773 176.094 -0.028 0.000 1.113 165 V CA 0.492 62.772 62.300 -0.033 0.000 1.137 165 V CB -0.066 31.742 31.823 -0.026 0.000 0.865 165 V HN 0.551 nan 8.190 nan 0.000 0.482 166 N N 1.645 120.331 118.700 -0.024 0.000 2.362 166 N HA 0.105 4.845 4.740 -0.000 0.000 0.204 166 N C 0.071 175.567 175.510 -0.022 0.000 1.166 166 N CA 0.183 53.220 53.050 -0.020 0.000 0.831 166 N CB -0.036 38.441 38.487 -0.015 0.000 1.008 166 N HN 0.714 nan 8.380 nan 0.000 0.472 167 K N -1.459 118.924 120.400 -0.029 0.000 2.536 167 K HA 0.401 4.721 4.320 -0.000 0.000 0.269 167 K C -1.508 175.065 176.600 -0.044 0.000 0.965 167 K CA -0.809 55.459 56.287 -0.031 0.000 0.860 167 K CB 1.525 34.007 32.500 -0.029 0.000 1.423 167 K HN -0.341 nan 8.250 nan 0.000 0.438 168 D N 0.279 120.653 120.400 -0.044 0.000 2.354 168 D HA 0.443 5.083 4.640 -0.000 0.000 0.247 168 D C 0.796 177.047 176.300 -0.081 0.000 1.138 168 D CA 1.465 55.431 54.000 -0.056 0.000 0.958 168 D CB 0.989 41.764 40.800 -0.043 0.000 1.144 168 D HN 0.889 nan 8.370 nan 0.000 0.458 169 G N 0.602 109.336 108.800 -0.110 0.000 2.698 169 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.233 169 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.233 169 G C -2.686 172.068 174.900 -0.244 0.000 1.352 169 G CA -0.951 44.045 45.100 -0.173 0.000 0.879 169 G HN 0.457 nan 8.290 nan 0.000 0.567 170 P HA 0.454 nan 4.420 nan 0.000 0.274 170 P C 0.400 177.521 177.300 -0.298 0.000 1.231 170 P CA -0.569 62.221 63.100 -0.516 0.000 0.790 170 P CB 0.877 31.873 31.700 -1.173 0.000 0.951 171 V N 3.487 123.276 119.914 -0.208 0.000 2.694 171 V HA -0.038 4.082 4.120 -0.000 0.000 0.306 171 V C 0.634 176.725 176.094 -0.005 0.000 1.054 171 V CA 0.731 62.983 62.300 -0.081 0.000 1.161 171 V CB -0.454 31.340 31.823 -0.047 0.000 0.916 171 V HN 0.322 nan 8.190 nan 0.000 0.490 172 I N 4.421 125.023 120.570 0.052 0.000 2.404 172 I HA 0.336 4.506 4.170 -0.000 0.000 0.293 172 I C 0.690 176.869 176.117 0.103 0.000 0.992 172 I CA -0.238 61.139 61.300 0.128 0.000 1.149 172 I CB 1.515 39.588 38.000 0.121 0.000 1.315 172 I HN 0.781 nan 8.210 nan 0.000 0.446 173 T N 0.686 115.308 114.554 0.113 0.000 2.754 173 T HA 0.152 4.502 4.350 -0.000 0.000 0.286 173 T C 0.868 175.626 174.700 0.096 0.000 0.997 173 T CA -0.416 61.738 62.100 0.089 0.000 0.982 173 T CB 1.018 69.931 68.868 0.074 0.000 1.027 173 T HN 0.470 nan 8.240 nan 0.000 0.529 174 D N 0.160 120.615 120.400 0.091 0.000 2.221 174 D HA -0.087 4.553 4.640 -0.000 0.000 0.204 174 D C 1.527 177.876 176.300 0.082 0.000 0.982 174 D CA 0.998 55.070 54.000 0.121 0.000 0.857 174 D CB -0.224 40.558 40.800 -0.031 0.000 0.934 174 D HN 0.529 nan 8.370 nan 0.000 0.475 175 N N -0.484 118.240 118.700 0.040 0.000 2.336 175 N HA 0.086 4.826 4.740 -0.000 0.000 0.189 175 N C 0.952 176.480 175.510 0.029 0.000 1.113 175 N CA 0.638 53.704 53.050 0.027 0.000 0.858 175 N CB 1.296 39.785 38.487 0.003 0.000 0.970 175 N HN 0.201 nan 8.380 nan 0.000 0.471 176 G N 0.861 109.690 108.800 0.048 0.000 2.134 176 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.209 176 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.209 176 G C -0.135 174.772 174.900 0.011 0.000 0.993 176 G CA -0.441 44.682 45.100 0.038 0.000 0.669 176 G HN 0.250 nan 8.290 nan 0.000 0.519 177 N N -0.534 118.187 118.700 0.035 0.000 2.518 177 N HA 0.777 5.517 4.740 -0.000 0.000 0.284 177 N C -0.347 175.276 175.510 0.189 0.000 1.230 177 N CA -0.441 52.613 53.050 0.006 0.000 0.941 177 N CB 0.694 39.187 38.487 0.009 0.000 1.219 177 N HN -0.064 nan 8.380 nan 0.000 0.560 178 F N 0.309 120.267 119.950 0.013 0.000 2.411 178 F HA 0.519 5.046 4.527 -0.000 0.000 0.324 178 F C 0.642 176.453 175.800 0.018 0.000 1.086 178 F CA -0.824 57.170 58.000 -0.009 0.000 1.028 178 F CB 0.530 39.511 39.000 -0.032 0.000 1.284 178 F HN 0.047 nan 8.300 nan 0.000 0.501 179 I N 2.958 123.651 120.570 0.204 0.000 2.498 179 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 179 I C -0.532 175.647 176.117 0.104 0.000 1.032 179 I CA -0.506 60.872 61.300 0.130 0.000 1.073 179 I CB 1.888 39.934 38.000 0.077 0.000 1.251 179 I HN 0.340 nan 8.210 nan 0.000 0.426 180 I N 5.055 125.703 120.570 0.129 0.000 2.354 180 I HA 0.238 4.408 4.170 -0.000 0.000 0.292 180 I C -0.201 175.965 176.117 0.081 0.000 0.989 180 I CA -0.462 60.906 61.300 0.114 0.000 1.188 180 I CB 1.417 39.515 38.000 0.165 0.000 1.342 180 I HN 0.374 nan 8.210 nan 0.000 0.457 181 D N 6.751 127.180 120.400 0.049 0.000 2.232 181 D HA 0.482 5.122 4.640 -0.000 0.000 0.242 181 D C -0.450 175.849 176.300 -0.001 0.000 1.093 181 D CA -0.096 53.925 54.000 0.035 0.000 0.845 181 D CB 2.119 42.932 40.800 0.021 0.000 1.124 181 D HN 0.523 nan 8.370 nan 0.000 0.467 182 A N 2.585 125.393 122.820 -0.022 0.000 2.332 182 A HA 0.369 4.689 4.320 -0.000 0.000 0.300 182 A C -0.246 177.209 177.584 -0.215 0.000 1.153 182 A CA -0.811 51.111 52.037 -0.192 0.000 0.764 182 A CB 1.168 19.971 19.000 -0.328 0.000 1.174 182 A HN 0.250 nan 8.150 nan 0.000 0.467 183 K N 3.262 123.536 120.400 -0.210 0.000 2.300 183 K HA 0.551 4.870 4.320 -0.000 0.000 0.264 183 K C -1.418 175.109 176.600 -0.121 0.000 1.083 183 K CA -0.310 55.936 56.287 -0.070 0.000 0.958 183 K CB -0.537 31.952 32.500 -0.018 0.000 1.318 183 K HN 0.424 nan 8.250 nan 0.000 0.448 184 F N 4.672 124.651 119.950 0.049 0.000 2.380 184 F HA 0.279 4.806 4.527 -0.000 0.000 0.325 184 F C -0.939 174.901 175.800 0.067 0.000 1.136 184 F CA -1.994 56.037 58.000 0.051 0.000 1.171 184 F CB 0.427 39.432 39.000 0.009 0.000 1.230 184 F HN 0.525 nan 8.300 nan 0.000 0.554 185 P HA -0.157 nan 4.420 nan 0.000 0.214 185 P C -0.811 176.589 177.300 0.167 0.000 1.169 185 P CA 1.724 64.920 63.100 0.160 0.000 0.908 185 P CB 0.128 31.899 31.700 0.117 0.000 0.791 186 R N -2.301 118.282 120.500 0.137 0.000 2.979 186 R HA 0.349 4.689 4.340 -0.000 0.000 0.245 186 R C -1.712 174.613 176.300 0.041 0.000 1.104 186 R CA -0.605 55.560 56.100 0.109 0.000 1.056 186 R CB -0.255 29.908 30.300 -0.229 0.000 1.265 186 R HN -0.151 nan 8.270 nan 0.000 0.470 187 I N 3.672 124.276 120.570 0.057 0.000 2.312 187 I HA 0.135 4.305 4.170 -0.000 0.000 0.291 187 I C 0.367 176.464 176.117 -0.033 0.000 1.031 187 I CA -0.502 60.770 61.300 -0.048 0.000 1.293 187 I CB 1.380 39.315 38.000 -0.108 0.000 1.403 187 I HN 0.687 nan 8.210 nan 0.000 0.484 188 D N 3.114 123.482 120.400 -0.053 0.000 2.085 188 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 188 D C 0.579 176.860 176.300 -0.032 0.000 0.981 188 D CA 1.658 55.635 54.000 -0.039 0.000 0.834 188 D CB 0.169 40.948 40.800 -0.035 0.000 0.992 188 D HN 0.439 nan 8.370 nan 0.000 0.457 189 D N -0.740 119.631 120.400 -0.049 0.000 2.462 189 D HA 0.169 4.809 4.640 -0.000 0.000 0.249 189 D C -1.917 174.344 176.300 -0.066 0.000 1.117 189 D CA -2.172 51.802 54.000 -0.043 0.000 0.900 189 D CB 1.663 42.441 40.800 -0.036 0.000 1.039 189 D HN -0.185 nan 8.370 nan 0.000 0.516 190 P HA -0.188 nan 4.420 nan 0.000 0.216 190 P C 1.628 178.888 177.300 -0.065 0.000 1.154 190 P CA 0.494 63.556 63.100 -0.063 0.000 0.865 190 P CB 0.383 32.073 31.700 -0.017 0.000 0.789 191 L N -0.002 121.197 121.223 -0.039 0.000 2.017 191 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 191 L C 1.553 178.392 176.870 -0.051 0.000 1.073 191 L CA 2.113 56.933 54.840 -0.034 0.000 0.745 191 L CB -1.452 40.598 42.059 -0.015 0.000 0.894 191 L HN -0.119 nan 8.230 nan 0.000 0.432 192 D N -0.953 119.415 120.400 -0.054 0.000 2.117 192 D HA -0.236 4.404 4.640 -0.000 0.000 0.197 192 D C 2.117 178.363 176.300 -0.090 0.000 0.987 192 D CA 1.691 55.658 54.000 -0.054 0.000 0.829 192 D CB -0.240 40.536 40.800 -0.041 0.000 0.961 192 D HN 0.352 nan 8.370 nan 0.000 0.460 193 M N 1.071 120.579 119.600 -0.153 0.000 2.077 193 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 193 M C 1.951 178.123 176.300 -0.214 0.000 1.070 193 M CA 1.623 56.760 55.300 -0.272 0.000 1.125 193 M CB -0.388 31.956 32.600 -0.427 0.000 1.339 193 M HN -0.009 nan 8.290 nan 0.000 0.409 194 E N -0.038 120.068 120.200 -0.156 0.000 2.108 194 E HA -0.264 4.086 4.350 -0.000 0.000 0.203 194 E C 1.904 178.453 176.600 -0.086 0.000 1.022 194 E CA 2.392 58.728 56.400 -0.106 0.000 0.823 194 E CB -0.421 29.231 29.700 -0.079 0.000 0.744 194 E HN 0.695 nan 8.360 nan 0.000 0.456 195 I N 0.308 120.834 120.570 -0.072 0.000 2.252 195 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 195 I C 2.602 178.703 176.117 -0.028 0.000 1.102 195 I CA 1.329 62.599 61.300 -0.049 0.000 1.385 195 I CB -0.235 37.744 38.000 -0.035 0.000 1.064 195 I HN 0.199 nan 8.210 nan 0.000 0.414 196 E N 1.588 121.772 120.200 -0.026 0.000 2.106 196 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 196 E C 2.155 178.788 176.600 0.054 0.000 0.984 196 E CA 1.332 57.751 56.400 0.031 0.000 0.806 196 E CB -0.246 29.492 29.700 0.065 0.000 0.750 196 E HN 0.410 nan 8.360 nan 0.000 0.458 197 L N 0.346 121.568 121.223 -0.001 0.000 2.046 197 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 197 L C 2.143 179.040 176.870 0.046 0.000 1.077 197 L CA 1.648 56.515 54.840 0.045 0.000 0.747 197 L CB -0.470 41.594 42.059 0.008 0.000 0.896 197 L HN 0.248 nan 8.230 nan 0.000 0.432 198 N N -0.993 117.711 118.700 0.006 0.000 2.396 198 N HA -0.139 4.601 4.740 -0.000 0.000 0.180 198 N C 1.645 177.158 175.510 0.005 0.000 1.028 198 N CA 1.274 54.322 53.050 -0.004 0.000 0.893 198 N CB 0.086 38.549 38.487 -0.040 0.000 0.967 198 N HN 0.431 nan 8.380 nan 0.000 0.440 199 T N -1.013 113.551 114.554 0.017 0.000 3.072 199 T HA 0.054 4.404 4.350 -0.000 0.000 0.266 199 T C 0.771 175.489 174.700 0.029 0.000 1.127 199 T CA 0.231 62.342 62.100 0.018 0.000 1.107 199 T CB -0.324 68.558 68.868 0.024 0.000 0.910 199 T HN 0.060 nan 8.240 nan 0.000 0.513 200 I N 3.136 123.734 120.570 0.047 0.000 2.517 200 I HA 0.221 4.391 4.170 -0.000 0.000 0.285 200 I C -2.300 173.836 176.117 0.033 0.000 1.106 200 I CA -2.490 58.840 61.300 0.050 0.000 1.402 200 I CB 0.614 38.664 38.000 0.082 0.000 1.399 200 I HN -0.031 nan 8.210 nan 0.000 0.535 201 P HA 0.052 nan 4.420 nan 0.000 0.262 201 P C 0.796 178.106 177.300 0.016 0.000 1.199 201 P CA 0.660 63.767 63.100 0.011 0.000 0.763 201 P CB 0.629 32.332 31.700 0.005 0.000 0.790 202 G N 1.728 110.537 108.800 0.014 0.000 2.259 202 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 202 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 202 G C -0.022 174.899 174.900 0.035 0.000 1.001 202 G CA -0.365 44.748 45.100 0.020 0.000 0.627 202 G HN 0.511 nan 8.290 nan 0.000 0.501 203 V N 2.380 122.318 119.914 0.041 0.000 2.432 203 V HA 0.457 4.577 4.120 -0.000 0.000 0.271 203 V C 1.624 177.733 176.094 0.024 0.000 1.046 203 V CA 0.203 62.533 62.300 0.050 0.000 0.945 203 V CB 1.235 33.097 31.823 0.066 0.000 0.992 203 V HN 0.345 nan 8.190 nan 0.000 0.471 204 I N 2.773 123.356 120.570 0.021 0.000 2.429 204 I HA 0.175 4.345 4.170 -0.000 0.000 0.247 204 I C 0.838 176.946 176.117 -0.014 0.000 1.099 204 I CA 0.760 62.059 61.300 -0.001 0.000 1.422 204 I CB 0.388 38.389 38.000 0.002 0.000 1.112 204 I HN 0.611 nan 8.210 nan 0.000 0.430 205 E N 0.735 120.938 120.200 0.004 0.000 2.388 205 E HA 0.295 4.645 4.350 -0.000 0.000 0.280 205 E C -1.639 174.977 176.600 0.027 0.000 1.019 205 E CA -0.831 55.562 56.400 -0.013 0.000 0.806 205 E CB 1.234 30.920 29.700 -0.023 0.000 1.246 205 E HN 0.212 nan 8.360 nan 0.000 0.443 206 N N 0.542 119.253 118.700 0.018 0.000 2.321 206 N HA 0.406 5.146 4.740 -0.000 0.000 0.290 206 N C 0.270 175.854 175.510 0.124 0.000 1.212 206 N CA -0.477 52.616 53.050 0.071 0.000 0.767 206 N CB 1.759 40.281 38.487 0.059 0.000 1.494 206 N HN 0.497 nan 8.380 nan 0.000 0.479 207 G N 0.142 109.054 108.800 0.187 0.000 2.848 207 G HA2 0.112 4.072 3.960 -0.000 0.000 0.208 207 G HA3 0.112 4.072 3.960 -0.000 0.000 0.208 207 G C 0.608 175.726 174.900 0.364 0.000 1.152 207 G CA -0.107 45.172 45.100 0.298 0.000 0.789 207 G HN 0.598 nan 8.290 nan 0.000 0.531 208 I N 1.268 121.974 120.570 0.227 0.000 2.505 208 I HA 0.154 4.324 4.170 -0.000 0.000 0.287 208 I C -0.633 175.648 176.117 0.274 0.000 1.104 208 I CA -0.256 61.160 61.300 0.193 0.000 1.387 208 I CB 0.583 38.603 38.000 0.034 0.000 1.404 208 I HN -0.124 nan 8.210 nan 0.000 0.528 209 F N 6.109 126.083 119.950 0.040 0.000 2.310 209 F HA 0.494 5.021 4.527 -0.000 0.000 0.365 209 F C 0.655 176.496 175.800 0.069 0.000 1.080 209 F CA -0.651 57.395 58.000 0.076 0.000 1.187 209 F CB 0.727 39.816 39.000 0.148 0.000 1.465 209 F HN 0.417 nan 8.300 nan 0.000 0.496 210 A N 1.283 124.190 122.820 0.145 0.000 2.303 210 A HA 0.597 4.917 4.320 -0.000 0.000 0.317 210 A C 0.217 177.855 177.584 0.090 0.000 1.149 210 A CA -0.548 51.546 52.037 0.095 0.000 0.822 210 A CB 0.331 19.355 19.000 0.039 0.000 1.131 210 A HN 0.632 nan 8.150 nan 0.000 0.493 211 D N -0.306 120.139 120.400 0.076 0.000 2.689 211 D HA -0.183 4.457 4.640 -0.000 0.000 0.237 211 D C 0.096 176.452 176.300 0.093 0.000 1.148 211 D CA 1.598 55.636 54.000 0.064 0.000 0.656 211 D CB -0.917 39.909 40.800 0.042 0.000 1.050 211 D HN 0.660 nan 8.370 nan 0.000 0.426 212 I N -2.333 118.329 120.570 0.152 0.000 4.881 212 I HA 0.202 4.372 4.170 -0.000 0.000 0.319 212 I C 0.396 176.719 176.117 0.345 0.000 1.205 212 I CA 0.132 61.570 61.300 0.230 0.000 1.368 212 I CB 0.251 38.417 38.000 0.278 0.000 1.484 212 I HN 0.062 nan 8.210 nan 0.000 0.486 213 A N 1.250 124.220 122.820 0.249 0.000 2.462 213 A HA 0.151 4.471 4.320 -0.000 0.000 0.243 213 A C 0.231 177.784 177.584 -0.053 0.000 1.076 213 A CA 0.417 52.421 52.037 -0.056 0.000 0.773 213 A CB 0.107 18.945 19.000 -0.270 0.000 1.010 213 A HN 0.478 nan 8.150 nan 0.000 0.493 214 D N 0.578 120.911 120.400 -0.110 0.000 2.463 214 D HA 0.237 4.877 4.640 -0.000 0.000 0.237 214 D C 0.070 176.288 176.300 -0.137 0.000 1.013 214 D CA 1.047 55.000 54.000 -0.079 0.000 0.910 214 D CB 0.379 41.153 40.800 -0.044 0.000 1.080 214 D HN 0.543 nan 8.370 nan 0.000 0.498 215 I N 1.173 121.607 120.570 -0.228 0.000 2.656 215 I HA 0.246 4.415 4.170 -0.000 0.000 0.292 215 I C -1.095 174.846 176.117 -0.292 0.000 1.144 215 I CA -0.849 60.302 61.300 -0.247 0.000 1.038 215 I CB 3.265 41.058 38.000 -0.344 0.000 1.244 215 I HN -0.395 nan 8.210 nan 0.000 0.420 216 V N 6.427 126.211 119.914 -0.218 0.000 2.407 216 V HA 0.461 4.581 4.120 -0.000 0.000 0.291 216 V C -0.019 175.986 176.094 -0.149 0.000 1.018 216 V CA -0.441 61.734 62.300 -0.209 0.000 0.842 216 V CB 1.915 33.636 31.823 -0.170 0.000 0.996 216 V HN 0.468 nan 8.190 nan 0.000 0.426 217 I N 5.107 125.588 120.570 -0.150 0.000 2.331 217 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 217 I C -0.564 175.514 176.117 -0.066 0.000 0.998 217 I CA -0.599 60.652 61.300 -0.082 0.000 1.267 217 I CB 1.793 39.756 38.000 -0.063 0.000 1.386 217 I HN 0.284 nan 8.210 nan 0.000 0.476 218 V N 5.475 125.364 119.914 -0.042 0.000 2.407 218 V HA 0.417 4.537 4.120 -0.000 0.000 0.291 218 V C 0.586 176.666 176.094 -0.024 0.000 1.018 218 V CA -0.678 61.599 62.300 -0.038 0.000 0.842 218 V CB 1.469 33.268 31.823 -0.040 0.000 0.996 218 V HN 0.897 nan 8.190 nan 0.000 0.426 219 G N 3.242 112.028 108.800 -0.023 0.000 2.355 219 G HA2 0.549 4.509 3.960 -0.000 0.000 0.276 219 G HA3 0.549 4.509 3.960 -0.000 0.000 0.276 219 G C 0.163 175.051 174.900 -0.021 0.000 1.198 219 G CA 0.292 45.380 45.100 -0.021 0.000 0.876 219 G HN 0.811 nan 8.290 nan 0.000 0.478 220 T N -1.645 112.897 114.554 -0.019 0.000 2.858 220 T HA 0.647 4.997 4.350 -0.000 0.000 0.285 220 T C 1.662 176.352 174.700 -0.017 0.000 1.052 220 T CA 0.266 62.355 62.100 -0.017 0.000 1.009 220 T CB 1.244 70.102 68.868 -0.015 0.000 1.241 220 T HN 0.671 nan 8.240 nan 0.000 0.542 221 R N 0.137 120.628 120.500 -0.015 0.000 2.115 221 R HA 0.077 4.417 4.340 -0.000 0.000 0.230 221 R C 1.844 178.136 176.300 -0.012 0.000 1.111 221 R CA 2.150 58.242 56.100 -0.013 0.000 0.976 221 R CB -1.681 28.612 30.300 -0.011 0.000 0.870 221 R HN 0.874 nan 8.270 nan 0.000 0.445 222 E N -1.038 119.155 120.200 -0.011 0.000 2.511 222 E HA 0.309 4.659 4.350 -0.000 0.000 0.196 222 E C 0.827 177.422 176.600 -0.009 0.000 1.066 222 E CA 0.801 57.195 56.400 -0.009 0.000 0.871 222 E CB 0.359 30.054 29.700 -0.008 0.000 0.863 222 E HN 0.855 nan 8.360 nan 0.000 0.520 223 G N -0.334 108.459 108.800 -0.011 0.000 2.566 223 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.599 223 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.599 223 G C -0.309 174.586 174.900 -0.008 0.000 1.292 223 G CA -0.705 44.389 45.100 -0.011 0.000 0.922 223 G HN 0.434 nan 8.290 nan 0.000 0.514 224 V N -1.384 118.527 119.914 -0.004 0.000 2.715 224 V HA 0.684 4.804 4.120 -0.000 0.000 0.299 224 V C 0.449 176.545 176.094 0.004 0.000 1.054 224 V CA 0.776 63.077 62.300 0.001 0.000 1.077 224 V CB 0.964 32.795 31.823 0.013 0.000 0.972 224 V HN 1.381 nan 8.190 nan 0.000 0.484 225 K N 2.838 123.239 120.400 0.002 0.000 2.477 225 K HA 0.710 5.030 4.320 -0.000 0.000 0.255 225 K C -1.202 175.399 176.600 0.003 0.000 0.952 225 K CA -1.068 55.221 56.287 0.003 0.000 0.826 225 K CB 2.577 35.074 32.500 -0.005 0.000 1.331 225 K HN 0.678 nan 8.250 nan 0.000 0.437 226 K N 2.534 122.940 120.400 0.010 0.000 2.316 226 K HA 0.491 4.811 4.320 -0.000 0.000 0.251 226 K C -1.115 175.478 176.600 -0.010 0.000 0.934 226 K CA -0.803 55.489 56.287 0.007 0.000 0.802 226 K CB 1.740 34.272 32.500 0.053 0.000 1.171 226 K HN 0.463 nan 8.250 nan 0.000 0.426 227 L N 1.854 123.055 121.223 -0.037 0.000 2.385 227 L HA 0.514 4.854 4.340 -0.000 0.000 0.273 227 L C -0.296 176.540 176.870 -0.056 0.000 0.990 227 L CA -0.708 54.107 54.840 -0.041 0.000 0.821 227 L CB 1.848 43.876 42.059 -0.052 0.000 1.279 227 L HN 0.550 nan 8.230 nan 0.000 0.412 228 E N 1.944 122.121 120.200 -0.038 0.000 2.392 228 E HA 0.528 4.878 4.350 -0.000 0.000 0.269 228 E C -1.198 175.385 176.600 -0.029 0.000 0.924 228 E CA -0.947 55.430 56.400 -0.039 0.000 0.784 228 E CB 3.305 32.995 29.700 -0.016 0.000 1.292 228 E HN 0.573 nan 8.360 nan 0.000 0.447 229 R N 0.000 120.483 120.500 -0.028 0.000 2.786 229 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 229 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 229 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 229 R HN 0.000 nan 8.270 nan 0.000 0.535