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 3a6g_1_C DATA FIRST_RESID 4 DATA SEQUENCE SVFVGELTWK EYEARVAAGD CVLMLPVGAL EQHGHHMCMN VDVLLPTAVC DATA SEQUENCE KRVAERIGAL VMPGLQYGYK SQQKSGGGNH FPGTTSLDGA TLTGTVQDII DATA SEQUENCE RELARHGARR LVLMNGHYEN SMFIVEGIDL ALRELRYAGI QDFKVVVLSY DATA SEQUENCE FDFVKDPAVI QQLYPEGFLX XDIEHGGVFE TSLMLALYPD LVDLDRVVDH DATA SEQUENCE PPATFPPYDV FPVDPARTPA PGTLSSAKTA SREKGELILE VCVQGIADAI DATA SEQUENCE REEFPP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.609 174.600 0.015 0.000 1.055 4 S CA 0.000 58.240 58.200 0.067 0.000 1.107 4 S CB 0.000 63.289 63.200 0.149 0.000 0.593 5 V N 0.583 120.448 119.914 -0.082 0.000 3.406 5 V HA 0.511 4.630 4.120 -0.000 0.000 0.263 5 V C 0.277 176.205 176.094 -0.277 0.000 1.172 5 V CA 0.522 62.692 62.300 -0.217 0.000 1.140 5 V CB -1.042 30.568 31.823 -0.355 0.000 0.784 5 V HN 0.543 nan 8.190 nan 0.000 0.467 6 F N 0.202 120.176 119.950 0.040 0.000 2.424 6 F HA 0.466 4.993 4.527 -0.000 0.000 0.356 6 F C 1.482 177.315 175.800 0.055 0.000 1.110 6 F CA -0.164 57.863 58.000 0.045 0.000 1.161 6 F CB 1.557 40.577 39.000 0.034 0.000 1.115 6 F HN -0.217 nan 8.300 nan 0.000 0.507 7 V N 3.560 123.608 119.914 0.223 0.000 2.324 7 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 7 V C 2.359 178.524 176.094 0.118 0.000 1.060 7 V CA 2.417 64.816 62.300 0.165 0.000 1.042 7 V CB -1.087 30.810 31.823 0.124 0.000 0.650 7 V HN 1.074 nan 8.190 nan 0.000 0.450 8 G N -0.634 108.245 108.800 0.132 0.000 2.462 8 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 8 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 8 G C 1.335 176.280 174.900 0.075 0.000 1.121 8 G CA 0.743 45.888 45.100 0.076 0.000 0.758 8 G HN 0.623 nan 8.290 nan 0.000 0.559 9 E N -0.479 119.792 120.200 0.119 0.000 2.479 9 E HA 0.225 4.575 4.350 -0.000 0.000 0.193 9 E C 0.321 176.976 176.600 0.091 0.000 1.049 9 E CA -0.359 56.099 56.400 0.098 0.000 0.870 9 E CB 0.258 30.034 29.700 0.127 0.000 0.944 9 E HN 0.345 nan 8.360 nan 0.000 0.492 10 L N 1.285 122.568 121.223 0.101 0.000 2.360 10 L HA 0.244 4.584 4.340 -0.000 0.000 0.271 10 L C 0.893 177.816 176.870 0.089 0.000 1.057 10 L CA -0.791 54.106 54.840 0.095 0.000 0.803 10 L CB 1.172 43.312 42.059 0.134 0.000 1.207 10 L HN -0.008 nan 8.230 nan 0.000 0.445 11 T N -2.913 111.682 114.554 0.068 0.000 2.849 11 T HA 0.049 4.399 4.350 -0.000 0.000 0.284 11 T C 1.181 175.955 174.700 0.123 0.000 1.004 11 T CA -0.664 61.480 62.100 0.073 0.000 1.021 11 T CB 0.874 69.733 68.868 -0.014 0.000 1.013 11 T HN 0.802 nan 8.240 nan 0.000 0.527 12 W N 0.938 122.253 121.300 0.024 0.000 2.421 12 W HA 0.006 4.666 4.660 -0.000 0.000 0.270 12 W C 0.864 177.432 176.519 0.081 0.000 1.233 12 W CA 0.401 57.770 57.345 0.040 0.000 1.226 12 W CB -0.767 28.690 29.460 -0.005 0.000 1.121 12 W HN 0.476 nan 8.180 nan 0.000 0.579 13 K N 1.440 121.514 120.400 -0.544 0.000 2.103 13 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 13 K C 1.830 178.303 176.600 -0.212 0.000 1.052 13 K CA 1.503 57.437 56.287 -0.589 0.000 0.945 13 K CB -0.598 31.506 32.500 -0.661 0.000 0.722 13 K HN 0.351 nan 8.250 nan 0.000 0.443 14 E N -0.182 119.956 120.200 -0.104 0.000 2.077 14 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 14 E C 1.939 178.556 176.600 0.028 0.000 0.989 14 E CA 1.022 57.403 56.400 -0.032 0.000 0.800 14 E CB -0.235 29.468 29.700 0.005 0.000 0.746 14 E HN 0.268 nan 8.360 nan 0.000 0.452 15 Y N 1.881 122.168 120.300 -0.022 0.000 2.163 15 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 15 Y C 2.307 178.210 175.900 0.005 0.000 1.136 15 Y CA 2.013 60.119 58.100 0.010 0.000 1.147 15 Y CB -0.096 38.390 38.460 0.043 0.000 0.987 15 Y HN -0.024 nan 8.280 nan 0.000 0.509 16 E N 0.120 120.357 120.200 0.061 0.000 2.085 16 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 16 E C 2.251 178.785 176.600 -0.110 0.000 0.994 16 E CA 1.287 57.678 56.400 -0.015 0.000 0.801 16 E CB -0.378 29.381 29.700 0.098 0.000 0.743 16 E HN 0.560 nan 8.360 nan 0.000 0.453 17 A N 1.342 124.098 122.820 -0.107 0.000 1.908 17 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 17 A C 2.188 179.701 177.584 -0.118 0.000 1.181 17 A CA 1.376 53.351 52.037 -0.103 0.000 0.627 17 A CB -0.436 18.507 19.000 -0.095 0.000 0.818 17 A HN 0.137 nan 8.150 nan 0.000 0.445 18 R N -0.499 119.910 120.500 -0.152 0.000 2.066 18 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 18 R C 2.120 178.298 176.300 -0.203 0.000 1.131 18 R CA 1.435 57.437 56.100 -0.164 0.000 0.955 18 R CB -1.361 28.840 30.300 -0.165 0.000 0.851 18 R HN 0.428 nan 8.270 nan 0.000 0.432 19 V N 1.425 121.157 119.914 -0.303 0.000 2.515 19 V HA -0.146 3.974 4.120 -0.000 0.000 0.250 19 V C 2.337 178.345 176.094 -0.144 0.000 1.058 19 V CA 1.574 63.718 62.300 -0.261 0.000 1.064 19 V CB -0.837 30.783 31.823 -0.339 0.000 0.675 19 V HN 0.289 nan 8.190 nan 0.000 0.461 20 A N -0.038 122.712 122.820 -0.117 0.000 2.225 20 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 20 A C 2.313 179.859 177.584 -0.064 0.000 1.164 20 A CA 1.512 53.508 52.037 -0.068 0.000 0.710 20 A CB -0.488 18.479 19.000 -0.054 0.000 0.780 20 A HN 0.556 nan 8.150 nan 0.000 0.473 21 A N -1.633 121.138 122.820 -0.081 0.000 1.929 21 A HA 0.327 4.647 4.320 -0.000 0.000 0.216 21 A C 2.155 179.702 177.584 -0.061 0.000 1.176 21 A CA 1.717 53.713 52.037 -0.069 0.000 0.628 21 A CB -0.673 18.279 19.000 -0.079 0.000 0.816 21 A HN 1.768 nan 8.150 nan 0.000 0.444 22 G N -0.637 108.120 108.800 -0.073 0.000 2.238 22 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 22 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 22 G C 0.112 174.964 174.900 -0.081 0.000 0.996 22 G CA 0.909 45.970 45.100 -0.064 0.000 0.632 22 G HN 1.054 nan 8.290 nan 0.000 0.503 23 D N -0.562 119.781 120.400 -0.094 0.000 2.760 23 D HA 0.385 5.025 4.640 -0.000 0.000 0.314 23 D C 0.507 176.717 176.300 -0.150 0.000 1.464 23 D CA 0.114 54.047 54.000 -0.112 0.000 0.797 23 D CB -0.691 40.071 40.800 -0.063 0.000 1.149 23 D HN 0.484 nan 8.370 nan 0.000 0.455 24 C N 0.993 120.192 119.300 -0.168 0.000 2.653 24 C HA 0.487 4.947 4.460 -0.000 0.000 0.421 24 C C 0.365 175.206 174.990 -0.248 0.000 1.334 24 C CA -0.102 58.809 59.018 -0.178 0.000 1.885 24 C CB -0.192 27.441 27.740 -0.178 0.000 2.645 24 C HN 0.274 nan 8.230 nan 0.000 0.601 25 V N 8.206 127.986 119.914 -0.224 0.000 2.394 25 V HA 0.418 4.537 4.120 -0.000 0.000 0.282 25 V C 0.171 176.167 176.094 -0.163 0.000 1.031 25 V CA -0.237 61.886 62.300 -0.293 0.000 0.881 25 V CB 1.253 32.942 31.823 -0.222 0.000 0.982 25 V HN 0.740 nan 8.190 nan 0.000 0.451 26 L N 5.711 126.844 121.223 -0.150 0.000 2.325 26 L HA 0.675 5.015 4.340 -0.000 0.000 0.278 26 L C -0.331 176.544 176.870 0.009 0.000 1.023 26 L CA -0.456 54.372 54.840 -0.020 0.000 0.811 26 L CB 1.873 43.964 42.059 0.053 0.000 1.249 26 L HN 0.498 nan 8.230 nan 0.000 0.431 27 M N 4.208 123.833 119.600 0.043 0.000 2.393 27 M HA 0.461 4.941 4.480 -0.000 0.000 0.316 27 M C -1.354 175.000 176.300 0.090 0.000 1.087 27 M CA -0.668 54.670 55.300 0.063 0.000 0.937 27 M CB 2.796 35.418 32.600 0.037 0.000 1.668 27 M HN 0.282 nan 8.290 nan 0.000 0.438 28 L N 5.365 126.651 121.223 0.105 0.000 2.372 28 L HA 0.648 4.988 4.340 -0.000 0.000 0.273 28 L C -2.737 174.204 176.870 0.118 0.000 0.989 28 L CA -1.497 53.412 54.840 0.115 0.000 0.841 28 L CB 1.602 43.730 42.059 0.116 0.000 1.225 28 L HN 0.301 nan 8.230 nan 0.000 0.414 29 P HA 0.300 nan 4.420 nan 0.000 0.280 29 P C -1.305 176.073 177.300 0.130 0.000 1.244 29 P CA -0.191 62.989 63.100 0.133 0.000 0.784 29 P CB 1.320 33.102 31.700 0.137 0.000 0.913 30 V N 3.425 123.427 119.914 0.147 0.000 2.443 30 V HA 0.683 4.803 4.120 -0.000 0.000 0.293 30 V C 0.690 176.892 176.094 0.180 0.000 1.021 30 V CA -0.115 62.275 62.300 0.150 0.000 0.848 30 V CB 1.284 33.200 31.823 0.154 0.000 0.998 30 V HN 0.781 nan 8.190 nan 0.000 0.424 31 G N 2.901 111.786 108.800 0.142 0.000 3.302 31 G HA2 0.988 4.948 3.960 -0.000 0.000 0.170 31 G HA3 0.988 4.948 3.960 -0.000 0.000 0.170 31 G C -0.544 174.384 174.900 0.047 0.000 1.119 31 G CA -0.098 45.085 45.100 0.139 0.000 0.826 31 G HN 1.312 nan 8.290 nan 0.000 0.646 32 A N -1.911 120.864 122.820 -0.075 0.000 2.522 32 A HA 0.554 4.874 4.320 -0.000 0.000 0.291 32 A C -2.272 175.190 177.584 -0.205 0.000 1.039 32 A CA -0.464 51.440 52.037 -0.223 0.000 0.643 32 A CB 1.091 19.707 19.000 -0.641 0.000 1.310 32 A HN 1.505 nan 8.150 nan 0.000 0.436 33 L N 1.157 122.252 121.223 -0.214 0.000 2.295 33 L HA 0.775 5.115 4.340 -0.000 0.000 0.281 33 L C -0.180 176.657 176.870 -0.055 0.000 1.018 33 L CA 0.289 55.035 54.840 -0.157 0.000 0.841 33 L CB 0.685 42.618 42.059 -0.211 0.000 1.218 33 L HN 0.786 nan 8.230 nan 0.000 0.424 34 E N 2.653 122.871 120.200 0.030 0.000 2.343 34 E HA 0.352 4.702 4.350 -0.000 0.000 0.278 34 E C -1.301 175.409 176.600 0.183 0.000 0.910 34 E CA -0.851 55.596 56.400 0.080 0.000 0.757 34 E CB 1.522 31.265 29.700 0.072 0.000 1.218 34 E HN 0.638 nan 8.360 nan 0.000 0.435 35 Q N 2.086 121.915 119.800 0.047 0.000 2.349 35 Q HA 0.073 4.413 4.340 -0.000 0.000 0.287 35 Q C -1.002 174.992 176.000 -0.009 0.000 1.044 35 Q CA 0.857 56.667 55.803 0.012 0.000 0.918 35 Q CB 0.378 29.023 28.738 -0.156 0.000 1.242 35 Q HN 0.524 nan 8.270 nan 0.000 0.405 36 H N 1.753 120.781 119.070 -0.070 0.000 2.624 36 H HA 0.494 5.050 4.556 -0.000 0.000 0.233 36 H C 0.179 175.403 175.328 -0.173 0.000 1.376 36 H CA 0.439 56.379 56.048 -0.179 0.000 1.137 36 H CB 0.631 30.267 29.762 -0.210 0.000 1.867 36 H HN 1.116 nan 8.280 nan 0.000 0.547 37 G N -0.412 108.383 108.800 -0.008 0.000 2.741 37 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.222 37 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.222 37 G C 0.427 175.480 174.900 0.256 0.000 1.364 37 G CA -0.056 45.116 45.100 0.120 0.000 0.866 37 G HN 0.676 nan 8.290 nan 0.000 0.555 38 H N 0.224 119.409 119.070 0.192 0.000 2.548 38 H HA -0.002 4.553 4.556 -0.000 0.000 0.268 38 H C 2.075 177.495 175.328 0.154 0.000 0.975 38 H CA 1.003 57.141 56.048 0.149 0.000 1.195 38 H CB 0.160 30.009 29.762 0.146 0.000 1.397 38 H HN 0.665 nan 8.280 nan 0.000 0.572 39 H N -0.877 118.284 119.070 0.151 0.000 2.648 39 H HA 0.248 4.803 4.556 -0.000 0.000 0.265 39 H C 0.451 175.818 175.328 0.065 0.000 0.961 39 H CA -0.040 56.062 56.048 0.090 0.000 1.185 39 H CB 0.467 30.266 29.762 0.061 0.000 1.449 39 H HN 0.163 nan 8.280 nan 0.000 0.523 40 M N 1.209 120.556 119.600 -0.422 0.000 2.644 40 M HA 0.332 4.811 4.480 -0.000 0.000 0.304 40 M C 0.021 176.237 176.300 -0.140 0.000 1.215 40 M CA -1.053 54.068 55.300 -0.297 0.000 0.871 40 M CB 3.095 35.444 32.600 -0.419 0.000 1.740 40 M HN 0.203 nan 8.290 nan 0.000 0.464 41 C N -0.174 119.052 119.300 -0.122 0.000 2.633 41 C HA 0.368 4.828 4.460 -0.000 0.000 0.345 41 C C 1.344 176.272 174.990 -0.103 0.000 1.384 41 C CA -0.586 58.375 59.018 -0.095 0.000 2.418 41 C CB -0.055 27.618 27.740 -0.111 0.000 2.425 41 C HN 1.007 nan 8.230 nan 0.000 0.705 42 M N 1.899 121.460 119.600 -0.065 0.000 2.495 42 M HA 0.047 4.527 4.480 -0.000 0.000 0.237 42 M C 1.071 177.319 176.300 -0.087 0.000 1.131 42 M CA 0.387 55.676 55.300 -0.018 0.000 1.032 42 M CB -0.520 32.089 32.600 0.015 0.000 1.513 42 M HN 0.925 nan 8.290 nan 0.000 0.488 43 N N -0.045 118.561 118.700 -0.156 0.000 2.276 43 N HA 0.033 4.773 4.740 -0.000 0.000 0.212 43 N C 0.889 176.285 175.510 -0.190 0.000 1.127 43 N CA -0.029 52.918 53.050 -0.172 0.000 0.834 43 N CB -0.704 37.673 38.487 -0.184 0.000 1.014 43 N HN 0.022 nan 8.380 nan 0.000 0.491 44 V N 0.850 120.591 119.914 -0.289 0.000 2.278 44 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 44 V C 1.371 177.424 176.094 -0.068 0.000 1.062 44 V CA 2.209 64.340 62.300 -0.281 0.000 1.038 44 V CB -0.495 30.935 31.823 -0.654 0.000 0.646 44 V HN 0.300 nan 8.190 nan 0.000 0.447 45 D N -0.607 119.799 120.400 0.010 0.000 2.351 45 D HA -0.081 4.558 4.640 -0.000 0.000 0.216 45 D C 1.833 178.228 176.300 0.159 0.000 0.968 45 D CA 0.818 54.940 54.000 0.203 0.000 0.899 45 D CB 0.049 41.014 40.800 0.275 0.000 0.907 45 D HN 0.393 nan 8.370 nan 0.000 0.514 46 V N 0.017 119.957 119.914 0.043 0.000 2.581 46 V HA -0.016 4.104 4.120 -0.000 0.000 0.240 46 V C 2.488 178.596 176.094 0.024 0.000 1.054 46 V CA 0.333 62.648 62.300 0.025 0.000 1.076 46 V CB -0.112 31.678 31.823 -0.056 0.000 0.748 46 V HN 0.132 nan 8.190 nan 0.000 0.474 47 L N -0.221 120.981 121.223 -0.035 0.000 2.012 47 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 47 L C 2.452 179.371 176.870 0.082 0.000 1.073 47 L CA 1.725 56.546 54.840 -0.032 0.000 0.748 47 L CB -0.593 41.349 42.059 -0.195 0.000 0.891 47 L HN 0.312 nan 8.230 nan 0.000 0.431 48 L N -0.178 121.084 121.223 0.064 0.000 1.976 48 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 48 L C -0.018 176.783 176.870 -0.114 0.000 1.071 48 L CA 1.377 56.197 54.840 -0.033 0.000 0.746 48 L CB -2.178 39.845 42.059 -0.060 0.000 0.890 48 L HN 0.240 nan 8.230 nan 0.000 0.432 49 P HA -0.138 nan 4.420 nan 0.000 0.218 49 P C 1.479 178.827 177.300 0.079 0.000 1.149 49 P CA 1.544 64.702 63.100 0.097 0.000 0.817 49 P CB -0.136 31.720 31.700 0.259 0.000 0.785 50 T N 0.333 114.951 114.554 0.107 0.000 2.746 50 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 50 T C 2.119 176.914 174.700 0.159 0.000 1.039 50 T CA 1.737 63.932 62.100 0.158 0.000 1.142 50 T CB -0.819 68.149 68.868 0.166 0.000 0.866 50 T HN 0.095 nan 8.240 nan 0.000 0.444 51 A N 0.942 123.835 122.820 0.121 0.000 1.933 51 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 51 A C 2.570 180.159 177.584 0.009 0.000 1.175 51 A CA 1.285 53.376 52.037 0.090 0.000 0.628 51 A CB -0.929 18.111 19.000 0.066 0.000 0.814 51 A HN 0.363 nan 8.150 nan 0.000 0.444 52 V N -1.043 118.846 119.914 -0.040 0.000 2.358 52 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 52 V C 2.637 178.706 176.094 -0.042 0.000 1.047 52 V CA 1.893 64.152 62.300 -0.068 0.000 1.035 52 V CB -1.135 30.621 31.823 -0.112 0.000 0.658 52 V HN 0.702 nan 8.190 nan 0.000 0.452 53 C N -0.184 119.110 119.300 -0.009 0.000 2.413 53 C HA -0.196 4.264 4.460 -0.000 0.000 0.276 53 C C 2.835 177.776 174.990 -0.081 0.000 1.236 53 C CA 1.628 60.633 59.018 -0.022 0.000 1.735 53 C CB -0.892 26.861 27.740 0.023 0.000 2.031 53 C HN 0.602 nan 8.230 nan 0.000 0.474 54 K N 0.496 120.848 120.400 -0.079 0.000 2.044 54 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 54 K C 2.266 178.791 176.600 -0.126 0.000 1.049 54 K CA 1.632 57.812 56.287 -0.180 0.000 0.927 54 K CB -0.203 32.288 32.500 -0.014 0.000 0.713 54 K HN 0.469 nan 8.250 nan 0.000 0.443 55 R N -0.018 120.440 120.500 -0.069 0.000 2.075 55 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 55 R C 2.340 178.600 176.300 -0.067 0.000 1.126 55 R CA 1.268 57.331 56.100 -0.062 0.000 0.963 55 R CB -0.252 30.017 30.300 -0.053 0.000 0.858 55 R HN 0.058 nan 8.270 nan 0.000 0.435 56 V N 1.095 120.966 119.914 -0.071 0.000 2.343 56 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 56 V C 2.443 178.497 176.094 -0.066 0.000 1.051 56 V CA 1.965 64.225 62.300 -0.066 0.000 1.036 56 V CB -0.706 31.075 31.823 -0.070 0.000 0.654 56 V HN 0.410 nan 8.190 nan 0.000 0.451 57 A N -0.156 122.611 122.820 -0.088 0.000 1.908 57 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 57 A C 2.139 179.668 177.584 -0.092 0.000 1.181 57 A CA 2.037 54.013 52.037 -0.101 0.000 0.627 57 A CB -0.499 18.402 19.000 -0.166 0.000 0.818 57 A HN 0.660 nan 8.150 nan 0.000 0.445 58 E N -0.624 119.520 120.200 -0.095 0.000 2.153 58 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 58 E C 2.221 178.790 176.600 -0.051 0.000 0.988 58 E CA 1.094 57.450 56.400 -0.072 0.000 0.811 58 E CB -0.149 29.513 29.700 -0.065 0.000 0.746 58 E HN 0.578 nan 8.360 nan 0.000 0.466 59 R N 0.482 120.954 120.500 -0.047 0.000 2.161 59 R HA 0.073 4.413 4.340 -0.000 0.000 0.213 59 R C 2.326 178.609 176.300 -0.027 0.000 1.055 59 R CA 0.868 56.948 56.100 -0.034 0.000 0.996 59 R CB -0.018 30.264 30.300 -0.031 0.000 0.901 59 R HN 0.307 nan 8.270 nan 0.000 0.456 60 I N -3.866 116.687 120.570 -0.029 0.000 4.082 60 I HA 0.430 4.599 4.170 -0.000 0.000 0.337 60 I C 0.491 176.593 176.117 -0.025 0.000 1.352 60 I CA 0.134 61.423 61.300 -0.018 0.000 1.097 60 I CB 0.902 38.899 38.000 -0.004 0.000 1.048 60 I HN 0.114 nan 8.210 nan 0.000 0.393 61 G N 2.119 110.896 108.800 -0.038 0.000 2.256 61 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.272 61 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.272 61 G C 0.102 174.970 174.900 -0.053 0.000 1.076 61 G CA 0.163 45.236 45.100 -0.045 0.000 0.882 61 G HN 0.942 nan 8.290 nan 0.000 0.497 62 A N -0.822 121.963 122.820 -0.059 0.000 2.284 62 A HA 0.981 5.301 4.320 -0.000 0.000 0.317 62 A C 0.099 177.640 177.584 -0.072 0.000 1.120 62 A CA -0.773 51.225 52.037 -0.064 0.000 0.900 62 A CB 1.185 20.154 19.000 -0.051 0.000 1.319 62 A HN 0.877 nan 8.150 nan 0.000 0.494 63 L N -0.029 121.163 121.223 -0.052 0.000 2.354 63 L HA 0.580 4.920 4.340 -0.000 0.000 0.269 63 L C -1.136 175.721 176.870 -0.021 0.000 1.005 63 L CA -1.007 53.814 54.840 -0.032 0.000 0.819 63 L CB 2.088 44.176 42.059 0.049 0.000 1.311 63 L HN 0.393 nan 8.230 nan 0.000 0.423 64 V N 2.983 122.864 119.914 -0.055 0.000 2.384 64 V HA 0.394 4.514 4.120 -0.000 0.000 0.287 64 V C 0.387 176.571 176.094 0.148 0.000 1.020 64 V CA -0.601 61.702 62.300 0.005 0.000 0.850 64 V CB 1.509 33.250 31.823 -0.136 0.000 0.987 64 V HN 0.633 nan 8.190 nan 0.000 0.436 65 M N 5.121 124.810 119.600 0.148 0.000 2.228 65 M HA 0.387 4.867 4.480 -0.000 0.000 0.326 65 M C -2.338 174.062 176.300 0.166 0.000 1.122 65 M CA -2.262 53.128 55.300 0.151 0.000 1.161 65 M CB 0.121 32.797 32.600 0.127 0.000 1.437 65 M HN 0.270 nan 8.290 nan 0.000 0.465 66 P HA 0.082 nan 4.420 nan 0.000 0.265 66 P C 0.001 177.359 177.300 0.096 0.000 1.193 66 P CA 0.136 63.296 63.100 0.099 0.000 0.765 66 P CB 0.291 32.028 31.700 0.061 0.000 0.823 67 G N 3.094 111.947 108.800 0.088 0.000 2.503 67 G HA2 0.332 4.292 3.960 -0.000 0.000 0.257 67 G HA3 0.332 4.292 3.960 -0.000 0.000 0.257 67 G C -0.514 174.427 174.900 0.069 0.000 1.214 67 G CA -0.658 44.493 45.100 0.085 0.000 0.839 67 G HN 0.427 nan 8.290 nan 0.000 0.559 68 L N 2.021 123.294 121.223 0.082 0.000 2.315 68 L HA 0.126 4.466 4.340 -0.000 0.000 0.283 68 L C 1.301 178.202 176.870 0.052 0.000 1.089 68 L CA -0.599 54.295 54.840 0.090 0.000 0.833 68 L CB 1.397 43.523 42.059 0.111 0.000 1.170 68 L HN 0.559 nan 8.230 nan 0.000 0.442 69 Q N 2.578 122.390 119.800 0.020 0.000 2.311 69 Q HA 0.015 4.355 4.340 -0.000 0.000 0.203 69 Q C -0.519 175.253 176.000 -0.379 0.000 0.954 69 Q CA 1.062 56.749 55.803 -0.192 0.000 0.885 69 Q CB 0.049 28.609 28.738 -0.297 0.000 0.963 69 Q HN 0.500 nan 8.270 nan 0.000 0.471 70 Y N -0.459 119.845 120.300 0.005 0.000 2.364 70 Y HA 0.625 5.175 4.550 -0.000 0.000 0.340 70 Y C 0.773 176.680 175.900 0.012 0.000 0.975 70 Y CA -0.769 57.325 58.100 -0.010 0.000 1.089 70 Y CB 1.884 40.337 38.460 -0.012 0.000 1.192 70 Y HN -0.100 nan 8.280 nan 0.000 0.454 71 G N 0.658 109.527 108.800 0.114 0.000 3.016 71 G HA2 0.301 4.261 3.960 -0.000 0.000 0.270 71 G HA3 0.301 4.261 3.960 -0.000 0.000 0.270 71 G C -1.818 173.193 174.900 0.184 0.000 1.352 71 G CA -0.715 44.484 45.100 0.164 0.000 1.060 71 G HN 0.492 nan 8.290 nan 0.000 0.538 72 Y N 0.692 121.092 120.300 0.167 0.000 2.330 72 Y HA 0.341 4.891 4.550 -0.000 0.000 0.341 72 Y C 1.126 177.126 175.900 0.167 0.000 1.278 72 Y CA -0.128 58.000 58.100 0.046 0.000 1.453 72 Y CB 0.554 38.989 38.460 -0.042 0.000 1.342 72 Y HN 0.361 nan 8.280 nan 0.000 0.590 73 K N 2.432 122.175 120.400 -1.095 0.000 2.530 73 K HA -0.009 4.311 4.320 -0.000 0.000 0.280 73 K C 0.134 176.632 176.600 -0.170 0.000 1.004 73 K CA 0.368 56.278 56.287 -0.628 0.000 1.071 73 K CB 0.169 32.181 32.500 -0.814 0.000 0.876 73 K HN 0.572 nan 8.250 nan 0.000 0.487 74 S N 3.167 118.880 115.700 0.022 0.000 2.525 74 S HA -0.022 4.448 4.470 -0.000 0.000 0.285 74 S C -0.279 174.371 174.600 0.083 0.000 1.283 74 S CA -0.569 57.692 58.200 0.102 0.000 1.072 74 S CB 0.355 63.587 63.200 0.054 0.000 0.867 74 S HN 0.292 nan 8.310 nan 0.000 0.492 75 Q N 3.081 122.930 119.800 0.081 0.000 2.245 75 Q HA 0.207 4.547 4.340 -0.000 0.000 0.256 75 Q C 1.029 177.024 176.000 -0.007 0.000 0.942 75 Q CA -0.370 55.491 55.803 0.097 0.000 0.896 75 Q CB 1.351 30.173 28.738 0.141 0.000 1.272 75 Q HN 0.930 nan 8.270 nan 0.000 0.442 76 Q N 2.629 122.415 119.800 -0.022 0.000 2.062 76 Q HA -0.226 4.114 4.340 -0.000 0.000 0.209 76 Q C 0.768 176.578 176.000 -0.316 0.000 0.996 76 Q CA 2.119 57.866 55.803 -0.093 0.000 0.859 76 Q CB 0.210 28.867 28.738 -0.134 0.000 0.920 76 Q HN 0.463 nan 8.270 nan 0.000 0.415 77 K N -0.441 119.633 120.400 -0.543 0.000 2.439 77 K HA -0.049 4.271 4.320 -0.000 0.000 0.197 77 K C 1.903 178.275 176.600 -0.380 0.000 1.041 77 K CA 1.129 56.931 56.287 -0.809 0.000 0.970 77 K CB 0.217 32.270 32.500 -0.745 0.000 0.773 77 K HN 0.325 nan 8.250 nan 0.000 0.479 78 S N -1.804 113.751 115.700 -0.243 0.000 2.665 78 S HA 0.093 4.563 4.470 -0.000 0.000 0.240 78 S C 1.634 176.074 174.600 -0.265 0.000 1.081 78 S CA 0.101 58.173 58.200 -0.213 0.000 0.887 78 S CB 0.770 63.902 63.200 -0.113 0.000 0.805 78 S HN 0.209 nan 8.310 nan 0.000 0.486 79 G N -0.490 108.108 108.800 -0.337 0.000 3.528 79 G HA2 0.526 4.486 3.960 -0.000 0.000 0.266 79 G HA3 0.526 4.486 3.960 -0.000 0.000 0.266 79 G C 0.928 175.422 174.900 -0.678 0.000 1.004 79 G CA 0.008 44.638 45.100 -0.784 0.000 0.853 79 G HN 1.296 nan 8.290 nan 0.000 0.501 80 G N -0.732 107.911 108.800 -0.261 0.000 2.345 80 G HA2 0.330 4.290 3.960 -0.000 0.000 0.218 80 G HA3 0.330 4.290 3.960 -0.000 0.000 0.218 80 G C 0.861 175.902 174.900 0.235 0.000 1.058 80 G CA 0.745 45.821 45.100 -0.040 0.000 0.632 80 G HN 2.230 nan 8.290 nan 0.000 0.508 81 G N -0.855 108.033 108.800 0.146 0.000 2.453 81 G HA2 0.319 4.279 3.960 -0.000 0.000 0.665 81 G HA3 0.319 4.279 3.960 -0.000 0.000 0.665 81 G C -0.415 174.652 174.900 0.279 0.000 1.411 81 G CA 0.384 45.686 45.100 0.336 0.000 0.889 81 G HN 1.076 nan 8.290 nan 0.000 0.651 82 N N -0.629 118.226 118.700 0.259 0.000 2.362 82 N HA 0.155 4.895 4.740 -0.000 0.000 0.211 82 N C 1.518 177.134 175.510 0.176 0.000 1.170 82 N CA 0.918 54.061 53.050 0.156 0.000 0.828 82 N CB -0.143 38.392 38.487 0.080 0.000 1.034 82 N HN 0.746 nan 8.380 nan 0.000 0.475 83 H N -3.355 115.801 119.070 0.143 0.000 2.592 83 H HA 0.237 4.793 4.556 -0.000 0.000 0.265 83 H C -0.169 175.166 175.328 0.010 0.000 0.955 83 H CA -0.462 55.608 56.048 0.037 0.000 1.175 83 H CB -0.096 29.639 29.762 -0.044 0.000 1.433 83 H HN -0.033 nan 8.280 nan 0.000 0.537 84 F N 2.468 122.167 119.950 -0.418 0.000 2.450 84 F HA 0.282 4.809 4.527 -0.000 0.000 0.339 84 F C -1.706 174.042 175.800 -0.085 0.000 1.146 84 F CA -2.488 55.360 58.000 -0.254 0.000 1.267 84 F CB 0.411 39.270 39.000 -0.235 0.000 1.178 84 F HN 0.078 nan 8.300 nan 0.000 0.585 85 P HA 0.331 nan 4.420 nan 0.000 0.276 85 P C 0.581 177.948 177.300 0.112 0.000 1.252 85 P CA 0.441 63.600 63.100 0.098 0.000 0.802 85 P CB 1.011 32.757 31.700 0.077 0.000 1.035 86 G N 0.125 108.972 108.800 0.078 0.000 2.900 86 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.223 86 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.223 86 G C 0.317 175.256 174.900 0.064 0.000 1.293 86 G CA 0.367 45.507 45.100 0.068 0.000 0.792 86 G HN 0.667 nan 8.290 nan 0.000 0.527 87 T N 2.828 117.423 114.554 0.069 0.000 2.831 87 T HA 0.446 4.796 4.350 -0.000 0.000 0.291 87 T C 0.100 174.835 174.700 0.058 0.000 0.981 87 T CA 1.374 63.504 62.100 0.050 0.000 1.174 87 T CB 0.663 69.558 68.868 0.045 0.000 0.929 87 T HN 0.486 nan 8.240 nan 0.000 0.532 88 T N 4.204 118.803 114.554 0.076 0.000 2.934 88 T HA 0.423 4.773 4.350 -0.000 0.000 0.328 88 T C -0.155 174.629 174.700 0.139 0.000 1.068 88 T CA -0.689 61.484 62.100 0.122 0.000 1.018 88 T CB 0.836 69.843 68.868 0.231 0.000 1.009 88 T HN 0.469 nan 8.240 nan 0.000 0.471 89 S N 3.021 118.747 115.700 0.043 0.000 2.578 89 S HA 0.678 5.148 4.470 -0.000 0.000 0.301 89 S C -0.047 174.530 174.600 -0.039 0.000 1.091 89 S CA -0.934 57.264 58.200 -0.004 0.000 1.032 89 S CB 1.096 64.234 63.200 -0.103 0.000 1.064 89 S HN 0.484 nan 8.310 nan 0.000 0.508 90 L N 1.468 122.675 121.223 -0.027 0.000 2.399 90 L HA 0.479 4.819 4.340 -0.000 0.000 0.265 90 L C -0.035 176.798 176.870 -0.062 0.000 1.089 90 L CA -1.033 53.785 54.840 -0.038 0.000 0.802 90 L CB 0.605 42.669 42.059 0.009 0.000 1.180 90 L HN 0.486 nan 8.230 nan 0.000 0.454 91 D N 0.674 121.046 120.400 -0.047 0.000 2.357 91 D HA 0.111 4.751 4.640 -0.000 0.000 0.242 91 D C 0.984 177.249 176.300 -0.057 0.000 1.153 91 D CA 0.303 54.289 54.000 -0.023 0.000 0.918 91 D CB 1.605 42.392 40.800 -0.021 0.000 1.181 91 D HN 0.683 nan 8.370 nan 0.000 0.435 92 G N 0.898 109.602 108.800 -0.160 0.000 2.446 92 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.217 92 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.217 92 G C 1.402 176.198 174.900 -0.173 0.000 1.168 92 G CA 1.225 45.912 45.100 -0.688 0.000 0.771 92 G HN 0.539 nan 8.290 nan 0.000 0.551 93 A N 0.135 122.936 122.820 -0.031 0.000 1.972 93 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 93 A C 2.533 180.124 177.584 0.013 0.000 1.169 93 A CA 2.450 54.501 52.037 0.024 0.000 0.635 93 A CB -0.819 18.194 19.000 0.022 0.000 0.810 93 A HN 0.324 nan 8.150 nan 0.000 0.446 94 T N -0.031 114.518 114.554 -0.009 0.000 2.737 94 T HA -0.109 4.240 4.350 -0.000 0.000 0.265 94 T C 1.837 176.547 174.700 0.017 0.000 1.038 94 T CA 1.447 63.545 62.100 -0.003 0.000 1.144 94 T CB -0.345 68.512 68.868 -0.018 0.000 0.866 94 T HN 0.323 nan 8.240 nan 0.000 0.434 95 L N 1.179 122.413 121.223 0.019 0.000 2.056 95 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 95 L C 2.482 179.404 176.870 0.087 0.000 1.078 95 L CA 1.859 56.737 54.840 0.064 0.000 0.749 95 L CB -1.328 40.777 42.059 0.077 0.000 0.901 95 L HN 0.162 nan 8.230 nan 0.000 0.433 96 T N -0.403 114.212 114.554 0.103 0.000 2.684 96 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 96 T C 1.676 176.411 174.700 0.058 0.000 1.036 96 T CA 1.430 63.596 62.100 0.109 0.000 1.148 96 T CB -0.941 68.008 68.868 0.135 0.000 0.863 96 T HN 0.605 nan 8.240 nan 0.000 0.436 97 G N 0.733 109.559 108.800 0.042 0.000 2.432 97 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.219 97 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.219 97 G C 1.705 176.617 174.900 0.019 0.000 1.135 97 G CA 1.423 46.536 45.100 0.022 0.000 0.767 97 G HN 0.453 nan 8.290 nan 0.000 0.550 98 T N 0.790 115.362 114.554 0.031 0.000 2.737 98 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 98 T C 2.569 177.288 174.700 0.032 0.000 1.038 98 T CA 1.211 63.331 62.100 0.033 0.000 1.144 98 T CB -0.269 68.629 68.868 0.050 0.000 0.866 98 T HN 0.063 nan 8.240 nan 0.000 0.434 99 V N 1.639 121.579 119.914 0.043 0.000 2.343 99 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 99 V C 2.658 178.753 176.094 0.002 0.000 1.051 99 V CA 1.942 64.265 62.300 0.038 0.000 1.036 99 V CB -0.729 31.127 31.823 0.054 0.000 0.654 99 V HN 0.508 nan 8.190 nan 0.000 0.451 100 Q N -0.163 119.633 119.800 -0.007 0.000 2.061 100 Q HA -0.272 4.067 4.340 -0.000 0.000 0.204 100 Q C 1.978 177.945 176.000 -0.055 0.000 0.984 100 Q CA 2.244 58.023 55.803 -0.040 0.000 0.846 100 Q CB -0.175 28.547 28.738 -0.028 0.000 0.902 100 Q HN 0.628 nan 8.270 nan 0.000 0.421 101 D N 0.423 120.804 120.400 -0.032 0.000 2.117 101 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 101 D C 1.953 178.225 176.300 -0.047 0.000 0.987 101 D CA 1.164 55.143 54.000 -0.035 0.000 0.829 101 D CB -0.212 40.579 40.800 -0.015 0.000 0.961 101 D HN 0.383 nan 8.370 nan 0.000 0.460 102 I N 0.656 121.209 120.570 -0.028 0.000 2.226 102 I HA -0.222 3.947 4.170 -0.000 0.000 0.245 102 I C 2.395 178.477 176.117 -0.058 0.000 1.100 102 I CA 0.751 62.038 61.300 -0.021 0.000 1.374 102 I CB -0.134 37.879 38.000 0.022 0.000 1.057 102 I HN -0.042 nan 8.210 nan 0.000 0.413 103 I N 0.279 120.794 120.570 -0.091 0.000 2.286 103 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 103 I C 2.790 178.731 176.117 -0.294 0.000 1.115 103 I CA 1.142 62.314 61.300 -0.213 0.000 1.392 103 I CB -0.418 37.404 38.000 -0.297 0.000 1.065 103 I HN 0.207 nan 8.210 nan 0.000 0.418 104 R N 0.958 121.333 120.500 -0.209 0.000 2.091 104 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 104 R C 2.161 178.365 176.300 -0.160 0.000 1.136 104 R CA 1.498 57.492 56.100 -0.177 0.000 0.959 104 R CB -0.035 30.197 30.300 -0.112 0.000 0.856 104 R HN 0.312 nan 8.270 nan 0.000 0.437 105 E N 0.653 120.752 120.200 -0.169 0.000 2.072 105 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 105 E C 2.158 178.420 176.600 -0.563 0.000 0.985 105 E CA 0.944 57.183 56.400 -0.269 0.000 0.801 105 E CB -0.139 29.445 29.700 -0.194 0.000 0.750 105 E HN 0.416 nan 8.360 nan 0.000 0.452 106 L N 0.550 121.567 121.223 -0.344 0.000 2.083 106 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 106 L C 2.580 179.484 176.870 0.057 0.000 1.083 106 L CA 1.130 55.875 54.840 -0.159 0.000 0.752 106 L CB -0.565 41.606 42.059 0.187 0.000 0.899 106 L HN 0.065 nan 8.230 nan 0.000 0.433 107 A N 0.122 122.990 122.820 0.081 0.000 1.933 107 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 107 A C 2.440 180.080 177.584 0.092 0.000 1.175 107 A CA 1.697 53.836 52.037 0.171 0.000 0.628 107 A CB -0.574 18.421 19.000 -0.008 0.000 0.814 107 A HN 0.367 nan 8.150 nan 0.000 0.444 108 R N -0.819 119.681 120.500 -0.000 0.000 2.096 108 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 108 R C 1.848 178.257 176.300 0.181 0.000 1.127 108 R CA 1.810 57.944 56.100 0.056 0.000 0.968 108 R CB -0.489 29.827 30.300 0.026 0.000 0.861 108 R HN 0.799 nan 8.270 nan 0.000 0.440 109 H N -1.877 117.278 119.070 0.142 0.000 2.457 109 H HA 0.032 4.588 4.556 -0.000 0.000 0.294 109 H C 1.151 176.554 175.328 0.125 0.000 1.064 109 H CA 0.371 56.525 56.048 0.178 0.000 1.330 109 H CB 0.338 30.283 29.762 0.306 0.000 1.395 109 H HN 0.613 nan 8.280 nan 0.000 0.541 110 G N -0.014 108.921 108.800 0.224 0.000 2.184 110 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.206 110 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.206 110 G C 0.349 175.298 174.900 0.081 0.000 0.995 110 G CA -0.098 45.079 45.100 0.128 0.000 0.651 110 G HN 0.616 nan 8.290 nan 0.000 0.511 111 A N -0.054 122.838 122.820 0.119 0.000 2.386 111 A HA 0.764 5.084 4.320 -0.000 0.000 0.248 111 A C 1.204 178.708 177.584 -0.133 0.000 1.082 111 A CA 0.348 52.383 52.037 -0.004 0.000 0.789 111 A CB 0.364 19.409 19.000 0.075 0.000 1.025 111 A HN 0.311 nan 8.150 nan 0.000 0.490 112 R N 0.192 120.432 120.500 -0.434 0.000 2.519 112 R HA 0.154 4.494 4.340 -0.000 0.000 0.375 112 R C -0.648 175.038 176.300 -1.024 0.000 0.926 112 R CA 0.146 55.785 56.100 -0.769 0.000 1.166 112 R CB 0.526 30.645 30.300 -0.303 0.000 1.626 112 R HN 0.777 nan 8.270 nan 0.000 0.529 113 R N 0.785 120.739 120.500 -0.911 0.000 2.502 113 R HA 0.464 4.804 4.340 -0.000 0.000 0.298 113 R C -1.402 174.483 176.300 -0.692 0.000 1.018 113 R CA -0.746 54.775 56.100 -0.965 0.000 0.899 113 R CB 2.164 31.719 30.300 -1.243 0.000 1.181 113 R HN -0.155 nan 8.270 nan 0.000 0.444 114 L N 2.762 123.773 121.223 -0.353 0.000 2.408 114 L HA 0.563 4.903 4.340 -0.000 0.000 0.268 114 L C -1.474 175.508 176.870 0.187 0.000 0.986 114 L CA -0.730 54.104 54.840 -0.009 0.000 0.820 114 L CB 2.455 44.648 42.059 0.225 0.000 1.303 114 L HN 0.350 nan 8.230 nan 0.000 0.411 115 V N 6.008 126.020 119.914 0.164 0.000 2.409 115 V HA 0.476 4.596 4.120 -0.000 0.000 0.291 115 V C -0.365 175.816 176.094 0.145 0.000 1.020 115 V CA -0.448 61.974 62.300 0.203 0.000 0.848 115 V CB 1.516 33.453 31.823 0.190 0.000 0.990 115 V HN 0.589 nan 8.190 nan 0.000 0.430 116 L N 5.483 126.790 121.223 0.140 0.000 2.265 116 L HA 0.562 4.902 4.340 -0.000 0.000 0.289 116 L C -0.077 176.856 176.870 0.105 0.000 1.033 116 L CA 0.102 55.013 54.840 0.119 0.000 0.814 116 L CB 1.336 43.464 42.059 0.113 0.000 1.203 116 L HN 0.631 nan 8.230 nan 0.000 0.423 117 M N 4.302 123.967 119.600 0.108 0.000 2.047 117 M HA 0.330 4.810 4.480 -0.000 0.000 0.342 117 M C -0.606 175.773 176.300 0.132 0.000 1.058 117 M CA -0.512 54.853 55.300 0.109 0.000 0.991 117 M CB 0.636 33.306 32.600 0.118 0.000 1.474 117 M HN 0.499 nan 8.290 nan 0.000 0.419 118 N N 2.731 121.486 118.700 0.092 0.000 2.472 118 N HA 0.432 5.172 4.740 -0.000 0.000 0.277 118 N C 0.503 176.101 175.510 0.146 0.000 1.081 118 N CA 0.167 53.288 53.050 0.120 0.000 0.973 118 N CB 1.502 40.036 38.487 0.079 0.000 1.105 118 N HN 0.742 nan 8.380 nan 0.000 0.470 119 G N 0.995 109.976 108.800 0.303 0.000 3.192 119 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.239 119 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.239 119 G C -0.466 174.768 174.900 0.556 0.000 1.084 119 G CA 0.015 45.398 45.100 0.471 0.000 0.784 119 G HN 0.686 nan 8.290 nan 0.000 0.540 120 H N -0.610 118.671 119.070 0.352 0.000 2.762 120 H HA 0.365 4.921 4.556 -0.000 0.000 0.310 120 H C 0.687 176.225 175.328 0.351 0.000 1.004 120 H CA -1.342 54.910 56.048 0.341 0.000 1.267 120 H CB 0.628 30.545 29.762 0.258 0.000 1.437 120 H HN 0.003 nan 8.280 nan 0.000 0.498 121 Y N 3.813 124.138 120.300 0.043 0.000 2.062 121 Y HA -0.342 4.208 4.550 -0.000 0.000 0.276 121 Y C 1.572 177.434 175.900 -0.062 0.000 1.189 121 Y CA 2.620 60.739 58.100 0.033 0.000 1.130 121 Y CB 0.097 38.520 38.460 -0.062 0.000 0.959 121 Y HN 0.732 nan 8.280 nan 0.000 0.499 122 E N 0.028 120.056 120.200 -0.287 0.000 2.331 122 E HA -0.188 4.162 4.350 -0.000 0.000 0.199 122 E C 1.700 178.372 176.600 0.120 0.000 1.008 122 E CA 1.131 57.470 56.400 -0.100 0.000 0.843 122 E CB -0.281 29.444 29.700 0.042 0.000 0.761 122 E HN 0.507 nan 8.360 nan 0.000 0.507 123 N N -0.240 118.540 118.700 0.134 0.000 2.331 123 N HA -0.049 4.691 4.740 -0.000 0.000 0.180 123 N C 1.433 177.027 175.510 0.139 0.000 1.019 123 N CA 0.776 53.992 53.050 0.277 0.000 0.881 123 N CB -0.186 38.473 38.487 0.287 0.000 0.972 123 N HN 0.015 nan 8.380 nan 0.000 0.435 124 S N 1.348 117.027 115.700 -0.034 0.000 2.426 124 S HA -0.219 4.251 4.470 -0.000 0.000 0.259 124 S C 1.835 176.339 174.600 -0.159 0.000 1.096 124 S CA 1.468 59.598 58.200 -0.118 0.000 1.219 124 S CB -0.248 62.801 63.200 -0.253 0.000 1.124 124 S HN 0.298 nan 8.310 nan 0.000 0.436 125 M N -0.157 119.256 119.600 -0.312 0.000 2.296 125 M HA 0.088 4.568 4.480 -0.000 0.000 0.265 125 M C 1.777 177.762 176.300 -0.526 0.000 1.064 125 M CA 1.144 56.169 55.300 -0.458 0.000 1.109 125 M CB -1.455 30.767 32.600 -0.631 0.000 1.396 125 M HN 0.296 nan 8.290 nan 0.000 0.430 126 F N -0.175 119.693 119.950 -0.136 0.000 2.367 126 F HA 0.002 4.528 4.527 -0.000 0.000 0.298 126 F C 2.254 178.026 175.800 -0.045 0.000 1.094 126 F CA 0.566 58.503 58.000 -0.104 0.000 1.409 126 F CB -0.623 38.306 39.000 -0.118 0.000 1.064 126 F HN 0.016 nan 8.300 nan 0.000 0.528 127 I N -0.745 119.883 120.570 0.096 0.000 2.252 127 I HA -0.223 3.946 4.170 -0.000 0.000 0.245 127 I C 2.269 178.397 176.117 0.017 0.000 1.102 127 I CA 0.734 62.077 61.300 0.072 0.000 1.385 127 I CB -0.446 37.595 38.000 0.069 0.000 1.064 127 I HN -0.078 nan 8.210 nan 0.000 0.414 128 V N 0.877 120.769 119.914 -0.036 0.000 2.287 128 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 128 V C 2.533 178.594 176.094 -0.055 0.000 1.053 128 V CA 2.259 64.526 62.300 -0.055 0.000 1.027 128 V CB -0.576 31.188 31.823 -0.099 0.000 0.646 128 V HN 0.433 nan 8.190 nan 0.000 0.447 129 E N 0.784 120.940 120.200 -0.073 0.000 2.106 129 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 129 E C 2.172 178.760 176.600 -0.020 0.000 0.984 129 E CA 1.512 57.880 56.400 -0.054 0.000 0.806 129 E CB -0.746 28.919 29.700 -0.058 0.000 0.750 129 E HN 0.475 nan 8.360 nan 0.000 0.458 130 G N 0.680 109.484 108.800 0.007 0.000 2.418 130 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 130 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 130 G C 1.679 176.565 174.900 -0.022 0.000 1.158 130 G CA 0.986 46.090 45.100 0.007 0.000 0.771 130 G HN 0.329 nan 8.290 nan 0.000 0.545 131 I N 0.636 121.196 120.570 -0.017 0.000 2.179 131 I HA -0.133 4.037 4.170 -0.000 0.000 0.242 131 I C 2.422 178.508 176.117 -0.053 0.000 1.088 131 I CA 1.593 62.876 61.300 -0.028 0.000 1.357 131 I CB -0.253 37.750 38.000 0.005 0.000 1.051 131 I HN 0.151 nan 8.210 nan 0.000 0.409 132 D N 0.987 121.359 120.400 -0.047 0.000 2.117 132 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 132 D C 2.276 178.528 176.300 -0.080 0.000 0.987 132 D CA 1.278 55.243 54.000 -0.058 0.000 0.829 132 D CB 0.003 40.773 40.800 -0.051 0.000 0.961 132 D HN 0.206 nan 8.370 nan 0.000 0.460 133 L N -0.059 121.122 121.223 -0.069 0.000 2.083 133 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 133 L C 2.573 179.375 176.870 -0.114 0.000 1.083 133 L CA 1.033 55.827 54.840 -0.076 0.000 0.752 133 L CB -0.545 41.489 42.059 -0.042 0.000 0.899 133 L HN 0.098 nan 8.230 nan 0.000 0.433 134 A N 0.264 123.012 122.820 -0.120 0.000 1.873 134 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 134 A C 2.241 179.697 177.584 -0.213 0.000 1.186 134 A CA 1.205 53.142 52.037 -0.168 0.000 0.616 134 A CB -0.650 18.234 19.000 -0.193 0.000 0.823 134 A HN 0.336 nan 8.150 nan 0.000 0.442 135 L N -0.907 120.203 121.223 -0.187 0.000 2.131 135 L HA -0.181 4.158 4.340 -0.000 0.000 0.210 135 L C 2.788 179.529 176.870 -0.214 0.000 1.092 135 L CA 1.627 56.364 54.840 -0.172 0.000 0.759 135 L CB -0.483 41.519 42.059 -0.096 0.000 0.903 135 L HN 0.501 nan 8.230 nan 0.000 0.435 136 R N 0.590 120.936 120.500 -0.257 0.000 2.073 136 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 136 R C 2.085 177.936 176.300 -0.748 0.000 1.134 136 R CA 1.659 57.497 56.100 -0.437 0.000 0.952 136 R CB -0.094 30.002 30.300 -0.341 0.000 0.850 136 R HN 0.387 nan 8.270 nan 0.000 0.433 137 E N 0.482 120.397 120.200 -0.475 0.000 2.077 137 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 137 E C 2.127 178.598 176.600 -0.215 0.000 0.989 137 E CA 1.310 57.513 56.400 -0.328 0.000 0.800 137 E CB -0.072 29.555 29.700 -0.121 0.000 0.746 137 E HN 0.379 nan 8.360 nan 0.000 0.452 138 L N 0.442 121.544 121.223 -0.201 0.000 2.079 138 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 138 L C 2.729 179.553 176.870 -0.077 0.000 1.081 138 L CA 1.206 55.974 54.840 -0.120 0.000 0.752 138 L CB -0.452 41.524 42.059 -0.138 0.000 0.896 138 L HN 0.100 nan 8.230 nan 0.000 0.433 139 R N -0.581 119.830 120.500 -0.147 0.000 2.096 139 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 139 R C 2.341 178.676 176.300 0.059 0.000 1.127 139 R CA 1.467 57.525 56.100 -0.071 0.000 0.968 139 R CB -0.195 30.029 30.300 -0.128 0.000 0.861 139 R HN 0.205 nan 8.270 nan 0.000 0.440 140 Y N -0.294 120.003 120.300 -0.005 0.000 2.421 140 Y HA 0.033 4.583 4.550 -0.000 0.000 0.292 140 Y C 2.045 177.944 175.900 -0.002 0.000 1.136 140 Y CA 0.530 58.627 58.100 -0.004 0.000 1.255 140 Y CB -0.516 37.938 38.460 -0.009 0.000 0.991 140 Y HN 0.208 nan 8.280 nan 0.000 0.552 141 A N -0.899 122.002 122.820 0.135 0.000 2.275 141 A HA 0.465 4.785 4.320 -0.000 0.000 0.212 141 A C 1.978 179.600 177.584 0.063 0.000 1.201 141 A CA 0.691 52.776 52.037 0.081 0.000 0.843 141 A CB -0.786 18.243 19.000 0.048 0.000 0.873 141 A HN 0.520 nan 8.150 nan 0.000 0.492 142 G N -0.744 108.097 108.800 0.068 0.000 2.132 142 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.234 142 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.234 142 G C -0.033 174.896 174.900 0.048 0.000 0.989 142 G CA 0.264 45.398 45.100 0.055 0.000 0.676 142 G HN 0.484 nan 8.290 nan 0.000 0.522 143 I N 0.333 120.929 120.570 0.044 0.000 2.355 143 I HA 0.373 4.543 4.170 -0.000 0.000 0.288 143 I C 0.876 177.025 176.117 0.053 0.000 0.999 143 I CA -0.431 60.902 61.300 0.055 0.000 1.163 143 I CB 1.651 39.691 38.000 0.066 0.000 1.316 143 I HN 0.102 nan 8.210 nan 0.000 0.454 144 Q N 3.431 123.269 119.800 0.063 0.000 2.118 144 Q HA 0.048 4.388 4.340 -0.000 0.000 0.219 144 Q C -0.104 175.946 176.000 0.083 0.000 0.794 144 Q CA -0.037 55.803 55.803 0.061 0.000 1.035 144 Q CB 0.798 29.562 28.738 0.042 0.000 1.177 144 Q HN 0.724 nan 8.270 nan 0.000 0.478 145 D N -0.453 120.008 120.400 0.101 0.000 2.424 145 D HA 0.004 4.643 4.640 -0.000 0.000 0.220 145 D C -0.267 176.101 176.300 0.113 0.000 1.150 145 D CA -0.413 53.641 54.000 0.090 0.000 0.831 145 D CB -0.245 40.587 40.800 0.055 0.000 0.981 145 D HN -0.026 nan 8.370 nan 0.000 0.500 146 F N 1.997 121.962 119.950 0.024 0.000 2.424 146 F HA 0.352 4.879 4.527 -0.000 0.000 0.356 146 F C 0.226 176.062 175.800 0.060 0.000 1.110 146 F CA -0.791 57.226 58.000 0.028 0.000 1.161 146 F CB 0.989 39.994 39.000 0.008 0.000 1.115 146 F HN -0.281 nan 8.300 nan 0.000 0.507 147 K N 5.504 125.951 120.400 0.078 0.000 2.270 147 K HA 0.710 5.030 4.320 -0.000 0.000 0.255 147 K C -1.932 174.862 176.600 0.322 0.000 0.936 147 K CA -0.682 55.748 56.287 0.239 0.000 0.809 147 K CB 1.605 34.279 32.500 0.289 0.000 1.131 147 K HN 0.500 nan 8.250 nan 0.000 0.427 148 V N 3.928 124.040 119.914 0.330 0.000 2.604 148 V HA 0.412 4.532 4.120 -0.000 0.000 0.305 148 V C -0.795 175.434 176.094 0.225 0.000 1.043 148 V CA -0.957 61.540 62.300 0.329 0.000 0.888 148 V CB 1.875 33.870 31.823 0.286 0.000 0.995 148 V HN 0.541 nan 8.190 nan 0.000 0.429 149 V N 5.020 125.079 119.914 0.242 0.000 2.448 149 V HA 0.551 4.671 4.120 -0.000 0.000 0.295 149 V C -0.390 175.780 176.094 0.127 0.000 1.025 149 V CA -0.519 61.852 62.300 0.117 0.000 0.859 149 V CB 2.028 33.882 31.823 0.052 0.000 0.988 149 V HN 0.623 nan 8.190 nan 0.000 0.431 150 V N 6.698 126.663 119.914 0.086 0.000 2.495 150 V HA 0.728 4.848 4.120 -0.000 0.000 0.298 150 V C -0.523 175.612 176.094 0.069 0.000 1.031 150 V CA -0.502 61.844 62.300 0.076 0.000 0.871 150 V CB 1.510 33.364 31.823 0.052 0.000 0.988 150 V HN 0.804 nan 8.190 nan 0.000 0.432 151 L N 2.383 123.650 121.223 0.074 0.000 2.568 151 L HA 0.879 5.219 4.340 -0.000 0.000 0.257 151 L C -0.584 176.283 176.870 -0.004 0.000 1.024 151 L CA -0.556 54.337 54.840 0.087 0.000 0.854 151 L CB 2.153 44.357 42.059 0.241 0.000 1.460 151 L HN 0.319 nan 8.230 nan 0.000 0.409 152 S N -0.059 115.565 115.700 -0.127 0.000 2.498 152 S HA 0.377 4.847 4.470 -0.000 0.000 0.317 152 S C 0.303 174.637 174.600 -0.444 0.000 1.090 152 S CA -0.385 57.488 58.200 -0.544 0.000 1.089 152 S CB 0.833 63.344 63.200 -1.147 0.000 0.997 152 S HN 0.816 nan 8.310 nan 0.000 0.470 153 Y N 2.386 122.553 120.300 -0.221 0.000 2.241 153 Y HA -0.199 4.351 4.550 -0.000 0.000 0.286 153 Y C 1.263 177.268 175.900 0.174 0.000 1.166 153 Y CA 1.265 59.371 58.100 0.010 0.000 1.203 153 Y CB -1.101 37.399 38.460 0.067 0.000 0.977 153 Y HN 0.691 nan 8.280 nan 0.000 0.529 154 F N -0.344 119.404 119.950 -0.338 0.000 2.805 154 F HA 0.187 4.714 4.527 -0.000 0.000 0.301 154 F C 0.718 176.484 175.800 -0.058 0.000 1.196 154 F CA -0.352 57.514 58.000 -0.223 0.000 1.439 154 F CB -0.662 37.913 39.000 -0.708 0.000 1.117 154 F HN 0.038 nan 8.300 nan 0.000 0.581 155 D N -0.556 119.931 120.400 0.145 0.000 2.407 155 D HA 0.059 4.699 4.640 -0.000 0.000 0.208 155 D C 0.894 177.218 176.300 0.039 0.000 1.083 155 D CA 0.397 54.459 54.000 0.104 0.000 0.844 155 D CB -0.059 40.726 40.800 -0.026 0.000 0.967 155 D HN 0.342 nan 8.370 nan 0.000 0.506 156 F N 0.686 120.698 119.950 0.104 0.000 2.732 156 F HA 0.102 4.629 4.527 -0.000 0.000 0.303 156 F C 0.777 176.656 175.800 0.132 0.000 1.110 156 F CA 0.029 58.093 58.000 0.107 0.000 1.355 156 F CB 0.571 39.638 39.000 0.111 0.000 1.081 156 F HN -0.306 nan 8.300 nan 0.000 0.565 157 V N 0.950 121.039 119.914 0.291 0.000 2.259 157 V HA 0.209 4.329 4.120 -0.000 0.000 0.267 157 V C 0.177 176.333 176.094 0.104 0.000 1.051 157 V CA -0.234 62.212 62.300 0.244 0.000 0.830 157 V CB 0.753 32.819 31.823 0.405 0.000 1.080 157 V HN 0.143 nan 8.190 nan 0.000 0.467 158 K N 0.913 121.342 120.400 0.047 0.000 2.462 158 K HA 0.182 4.501 4.320 -0.000 0.000 0.201 158 K C 0.542 177.123 176.600 -0.032 0.000 1.268 158 K CA -0.270 56.005 56.287 -0.020 0.000 0.933 158 K CB 0.152 32.636 32.500 -0.026 0.000 1.162 158 K HN 0.564 nan 8.250 nan 0.000 0.527 159 D N 2.764 123.165 120.400 0.001 0.000 2.661 159 D HA -0.047 4.593 4.640 -0.000 0.000 0.244 159 D C -1.753 174.535 176.300 -0.020 0.000 1.196 159 D CA -0.905 53.094 54.000 -0.001 0.000 0.881 159 D CB 0.886 41.698 40.800 0.020 0.000 1.141 159 D HN -0.089 nan 8.370 nan 0.000 0.530 160 P HA -0.233 nan 4.420 nan 0.000 0.216 160 P C 1.015 178.307 177.300 -0.013 0.000 1.154 160 P CA 1.998 65.078 63.100 -0.033 0.000 0.865 160 P CB 0.062 31.753 31.700 -0.016 0.000 0.789 161 A N -0.945 121.875 122.820 0.000 0.000 1.940 161 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 161 A C 2.288 179.881 177.584 0.014 0.000 1.176 161 A CA 1.953 53.996 52.037 0.009 0.000 0.631 161 A CB -1.634 17.372 19.000 0.010 0.000 0.814 161 A HN 0.071 nan 8.150 nan 0.000 0.446 162 V N 0.398 120.321 119.914 0.015 0.000 2.346 162 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 162 V C 2.403 178.521 176.094 0.041 0.000 1.037 162 V CA 1.392 63.709 62.300 0.028 0.000 1.029 162 V CB -0.617 31.232 31.823 0.042 0.000 0.663 162 V HN 0.494 nan 8.190 nan 0.000 0.454 163 I N 0.833 121.406 120.570 0.005 0.000 2.208 163 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 163 I C 3.041 179.219 176.117 0.102 0.000 1.097 163 I CA 2.338 63.628 61.300 -0.015 0.000 1.363 163 I CB -1.765 36.075 38.000 -0.268 0.000 1.051 163 I HN 0.519 nan 8.210 nan 0.000 0.413 164 Q N 0.782 120.616 119.800 0.058 0.000 2.061 164 Q HA -0.252 4.087 4.340 -0.000 0.000 0.204 164 Q C 2.114 178.163 176.000 0.081 0.000 0.984 164 Q CA 1.968 57.820 55.803 0.082 0.000 0.846 164 Q CB -1.112 27.654 28.738 0.047 0.000 0.902 164 Q HN 0.654 nan 8.270 nan 0.000 0.421 165 Q N -0.240 119.590 119.800 0.049 0.000 2.124 165 Q HA -0.017 4.322 4.340 -0.000 0.000 0.202 165 Q C 2.324 178.321 176.000 -0.006 0.000 0.977 165 Q CA 1.449 57.264 55.803 0.019 0.000 0.850 165 Q CB -0.169 28.572 28.738 0.006 0.000 0.901 165 Q HN 0.679 nan 8.270 nan 0.000 0.429 166 L N -1.127 120.103 121.223 0.012 0.000 2.072 166 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 166 L C 0.289 176.948 176.870 -0.352 0.000 1.079 166 L CA 0.756 55.511 54.840 -0.143 0.000 0.752 166 L CB 0.105 42.152 42.059 -0.020 0.000 0.906 166 L HN 0.205 nan 8.230 nan 0.000 0.436 167 Y N -0.637 119.714 120.300 0.085 0.000 2.748 167 Y HA 0.265 4.815 4.550 -0.000 0.000 0.359 167 Y C -1.623 174.328 175.900 0.085 0.000 1.030 167 Y CA -2.460 55.710 58.100 0.118 0.000 1.169 167 Y CB -0.017 38.583 38.460 0.234 0.000 1.127 167 Y HN -0.069 nan 8.280 nan 0.000 0.644 168 P HA -0.147 nan 4.420 nan 0.000 0.220 168 P C 1.074 178.433 177.300 0.099 0.000 1.148 168 P CA 1.815 64.971 63.100 0.094 0.000 0.803 168 P CB 0.369 32.096 31.700 0.045 0.000 0.782 169 E N 0.514 120.782 120.200 0.113 0.000 2.502 169 E HA 0.345 4.695 4.350 -0.000 0.000 0.194 169 E C 1.033 177.701 176.600 0.112 0.000 1.062 169 E CA 0.557 57.013 56.400 0.093 0.000 0.867 169 E CB -0.862 28.885 29.700 0.077 0.000 0.888 169 E HN 0.473 nan 8.360 nan 0.000 0.510 170 G N -0.699 108.200 108.800 0.166 0.000 2.841 170 G HA2 0.128 4.088 3.960 -0.000 0.000 0.684 170 G HA3 0.128 4.088 3.960 -0.000 0.000 0.684 170 G C -0.746 174.279 174.900 0.210 0.000 1.273 170 G CA -0.469 44.726 45.100 0.158 0.000 0.811 170 G HN 0.670 nan 8.290 nan 0.000 0.631 171 F N 2.411 122.354 119.950 -0.013 0.000 2.411 171 F HA 0.766 5.293 4.527 -0.000 0.000 0.355 171 F C 0.842 176.554 175.800 -0.147 0.000 1.117 171 F CA 0.268 58.166 58.000 -0.170 0.000 1.139 171 F CB 0.559 39.444 39.000 -0.192 0.000 1.120 171 F HN 0.971 nan 8.300 nan 0.000 0.493 176 I N -3.278 117.222 120.570 -0.117 0.000 4.025 176 I HA 0.426 4.596 4.170 -0.000 0.000 0.336 176 I C 1.123 177.249 176.117 0.015 0.000 1.390 176 I CA -0.040 61.251 61.300 -0.015 0.000 1.099 176 I CB 0.924 38.919 38.000 -0.010 0.000 1.049 176 I HN -0.124 nan 8.210 nan 0.000 0.394 177 E N 1.298 121.478 120.200 -0.035 0.000 2.338 177 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 177 E C 0.331 176.975 176.600 0.073 0.000 1.007 177 E CA 0.531 56.949 56.400 0.030 0.000 0.849 177 E CB -0.520 29.152 29.700 -0.047 0.000 0.774 177 E HN 0.629 nan 8.360 nan 0.000 0.506 178 H N 0.402 119.451 119.070 -0.034 0.000 3.217 178 H HA 0.085 4.641 4.556 -0.000 0.000 0.272 178 H C 1.181 176.539 175.328 0.050 0.000 0.929 178 H CA 1.104 57.141 56.048 -0.019 0.000 1.425 178 H CB -0.364 29.343 29.762 -0.091 0.000 1.505 178 H HN 0.272 nan 8.280 nan 0.000 0.542 179 G N 3.015 111.642 108.800 -0.288 0.000 2.153 179 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.252 179 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.252 179 G C 0.721 175.708 174.900 0.145 0.000 0.994 179 G CA 0.513 45.563 45.100 -0.083 0.000 0.698 179 G HN 1.046 nan 8.290 nan 0.000 0.521 180 G N -1.221 107.661 108.800 0.138 0.000 2.695 180 G HA2 0.559 4.519 3.960 -0.000 0.000 0.213 180 G HA3 0.559 4.519 3.960 -0.000 0.000 0.213 180 G C 1.327 176.331 174.900 0.173 0.000 1.406 180 G CA 0.531 45.714 45.100 0.140 0.000 1.049 180 G HN 0.676 nan 8.290 nan 0.000 0.573 181 V N -0.348 119.658 119.914 0.153 0.000 2.252 181 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 181 V C 2.335 178.517 176.094 0.146 0.000 1.056 181 V CA 2.324 64.675 62.300 0.084 0.000 1.022 181 V CB -0.876 30.913 31.823 -0.057 0.000 0.641 181 V HN 0.509 nan 8.190 nan 0.000 0.445 182 F N 1.044 121.084 119.950 0.150 0.000 2.046 182 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 182 F C 2.554 178.465 175.800 0.185 0.000 1.123 182 F CA 2.394 60.511 58.000 0.195 0.000 1.199 182 F CB -0.324 38.848 39.000 0.286 0.000 0.972 182 F HN 0.197 nan 8.300 nan 0.000 0.474 183 E N -0.959 119.552 120.200 0.519 0.000 2.072 183 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 183 E C 2.093 178.805 176.600 0.188 0.000 0.985 183 E CA 1.745 58.373 56.400 0.380 0.000 0.801 183 E CB -0.413 29.504 29.700 0.362 0.000 0.750 183 E HN 0.399 nan 8.360 nan 0.000 0.452 184 T N 0.738 115.401 114.554 0.182 0.000 2.788 184 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 184 T C 2.154 176.894 174.700 0.067 0.000 1.044 184 T CA 1.275 63.464 62.100 0.149 0.000 1.139 184 T CB -0.150 68.852 68.868 0.223 0.000 0.867 184 T HN 0.031 nan 8.240 nan 0.000 0.454 185 S N 1.277 116.986 115.700 0.016 0.000 2.356 185 S HA 0.052 4.522 4.470 -0.000 0.000 0.223 185 S C 2.037 176.596 174.600 -0.069 0.000 1.032 185 S CA 0.802 58.971 58.200 -0.051 0.000 1.005 185 S CB -0.472 62.659 63.200 -0.115 0.000 0.867 185 S HN 0.342 nan 8.310 nan 0.000 0.449 186 L N 0.855 122.025 121.223 -0.087 0.000 2.042 186 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 186 L C 2.569 179.422 176.870 -0.027 0.000 1.076 186 L CA 0.947 55.735 54.840 -0.087 0.000 0.749 186 L CB -0.422 41.590 42.059 -0.078 0.000 0.893 186 L HN 0.335 nan 8.230 nan 0.000 0.432 187 M N -0.756 118.860 119.600 0.028 0.000 2.175 187 M HA -0.175 4.305 4.480 -0.000 0.000 0.264 187 M C 2.330 178.653 176.300 0.039 0.000 1.063 187 M CA 1.652 56.994 55.300 0.071 0.000 1.119 187 M CB -0.853 31.789 32.600 0.070 0.000 1.377 187 M HN 0.262 nan 8.290 nan 0.000 0.415 188 L N -0.492 120.740 121.223 0.014 0.000 2.131 188 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 188 L C 2.568 179.417 176.870 -0.035 0.000 1.092 188 L CA 1.017 55.857 54.840 -0.000 0.000 0.759 188 L CB -0.711 41.346 42.059 -0.003 0.000 0.903 188 L HN 0.254 nan 8.230 nan 0.000 0.435 189 A N -0.607 122.176 122.820 -0.061 0.000 1.975 189 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 189 A C 2.123 179.620 177.584 -0.145 0.000 1.170 189 A CA 0.844 52.826 52.037 -0.092 0.000 0.656 189 A CB -0.136 18.806 19.000 -0.097 0.000 0.821 189 A HN 0.326 nan 8.150 nan 0.000 0.449 190 L N -3.014 118.094 121.223 -0.191 0.000 2.269 190 L HA 0.141 4.481 4.340 -0.000 0.000 0.200 190 L C 0.170 176.649 176.870 -0.652 0.000 1.069 190 L CA 0.580 55.158 54.840 -0.437 0.000 0.804 190 L CB 0.158 41.935 42.059 -0.470 0.000 0.987 190 L HN 0.395 nan 8.230 nan 0.000 0.468 191 Y N -0.291 119.990 120.300 -0.033 0.000 2.511 191 Y HA 0.261 4.811 4.550 -0.000 0.000 0.356 191 Y C -1.708 174.177 175.900 -0.026 0.000 1.002 191 Y CA -2.332 55.750 58.100 -0.030 0.000 1.127 191 Y CB -0.077 38.360 38.460 -0.038 0.000 1.137 191 Y HN -0.043 nan 8.280 nan 0.000 0.652 192 P HA -0.183 nan 4.420 nan 0.000 0.217 192 P C 0.378 177.710 177.300 0.052 0.000 1.148 192 P CA 1.592 64.717 63.100 0.042 0.000 0.828 192 P CB 0.539 32.245 31.700 0.009 0.000 0.783 193 D N -0.568 119.870 120.400 0.063 0.000 2.350 193 D HA -0.018 4.622 4.640 -0.000 0.000 0.216 193 D C 1.495 177.819 176.300 0.041 0.000 0.968 193 D CA 0.676 54.705 54.000 0.048 0.000 0.894 193 D CB -0.438 40.391 40.800 0.048 0.000 0.909 193 D HN 0.251 nan 8.370 nan 0.000 0.520 194 L N -0.026 121.228 121.223 0.052 0.000 2.700 194 L HA 0.243 4.583 4.340 -0.000 0.000 0.234 194 L C -0.382 176.491 176.870 0.005 0.000 1.156 194 L CA -0.126 54.721 54.840 0.012 0.000 0.946 194 L CB 0.578 42.626 42.059 -0.018 0.000 1.216 194 L HN -0.179 nan 8.230 nan 0.000 0.493 195 V N -0.834 119.099 119.914 0.031 0.000 2.709 195 V HA 0.372 4.492 4.120 -0.000 0.000 0.308 195 V C -1.140 174.994 176.094 0.066 0.000 1.062 195 V CA -0.623 61.704 62.300 0.046 0.000 0.901 195 V CB 2.824 34.688 31.823 0.068 0.000 1.003 195 V HN -0.063 nan 8.190 nan 0.000 0.425 196 D N 3.357 123.816 120.400 0.099 0.000 2.378 196 D HA 0.335 4.975 4.640 -0.000 0.000 0.265 196 D C 0.842 177.217 176.300 0.124 0.000 1.229 196 D CA -0.337 53.718 54.000 0.092 0.000 0.914 196 D CB 1.346 42.193 40.800 0.079 0.000 1.140 196 D HN 0.419 nan 8.370 nan 0.000 0.516 197 L N 1.505 122.783 121.223 0.092 0.000 2.263 197 L HA -0.140 4.200 4.340 -0.000 0.000 0.216 197 L C 1.306 178.192 176.870 0.026 0.000 1.111 197 L CA 0.913 55.784 54.840 0.052 0.000 0.773 197 L CB 0.050 42.119 42.059 0.017 0.000 0.906 197 L HN 0.337 nan 8.230 nan 0.000 0.439 198 D N -0.009 120.416 120.400 0.041 0.000 2.310 198 D HA -0.113 4.527 4.640 -0.000 0.000 0.212 198 D C 1.932 178.263 176.300 0.052 0.000 0.965 198 D CA 0.848 54.868 54.000 0.034 0.000 0.879 198 D CB 0.061 40.880 40.800 0.033 0.000 0.921 198 D HN 0.396 nan 8.370 nan 0.000 0.510 199 R N 0.197 120.751 120.500 0.089 0.000 2.317 199 R HA 0.124 4.464 4.340 -0.000 0.000 0.208 199 R C 0.453 176.832 176.300 0.132 0.000 0.914 199 R CA -0.138 56.042 56.100 0.135 0.000 1.060 199 R CB 0.702 31.110 30.300 0.181 0.000 1.015 199 R HN -0.059 nan 8.270 nan 0.000 0.498 200 V N 2.072 122.000 119.914 0.022 0.000 2.673 200 V HA -0.025 4.095 4.120 -0.000 0.000 0.303 200 V C 0.392 176.442 176.094 -0.073 0.000 1.046 200 V CA 0.286 62.508 62.300 -0.130 0.000 1.126 200 V CB 1.447 33.099 31.823 -0.286 0.000 0.934 200 V HN -0.075 nan 8.190 nan 0.000 0.487 201 V N 4.339 124.201 119.914 -0.087 0.000 2.333 201 V HA 0.176 4.295 4.120 -0.000 0.000 0.274 201 V C 0.351 176.386 176.094 -0.099 0.000 1.028 201 V CA -0.426 61.855 62.300 -0.032 0.000 0.851 201 V CB 1.326 33.154 31.823 0.009 0.000 1.000 201 V HN 0.941 nan 8.190 nan 0.000 0.456 202 D N 4.173 124.516 120.400 -0.094 0.000 2.671 202 D HA 0.112 4.752 4.640 -0.000 0.000 0.228 202 D C 0.463 176.695 176.300 -0.114 0.000 1.102 202 D CA -0.180 53.730 54.000 -0.149 0.000 1.044 202 D CB -0.297 40.448 40.800 -0.092 0.000 1.113 202 D HN 0.806 nan 8.370 nan 0.000 0.480 203 H N -0.497 118.548 119.070 -0.042 0.000 2.495 203 H HA 0.617 5.173 4.556 -0.000 0.000 0.350 203 H C -2.367 172.940 175.328 -0.036 0.000 1.202 203 H CA -2.161 53.865 56.048 -0.036 0.000 1.322 203 H CB -0.169 29.570 29.762 -0.038 0.000 1.544 203 H HN -0.014 nan 8.280 nan 0.000 0.565 204 P HA 0.137 nan 4.420 nan 0.000 0.274 204 P C -2.539 174.853 177.300 0.154 0.000 1.231 204 P CA -1.459 61.684 63.100 0.071 0.000 0.790 204 P CB 0.201 31.921 31.700 0.032 0.000 0.951 205 P HA -0.027 nan 4.420 nan 0.000 0.263 205 P C -0.121 177.178 177.300 -0.001 0.000 1.175 205 P CA 0.316 63.445 63.100 0.050 0.000 0.761 205 P CB 0.183 31.877 31.700 -0.009 0.000 0.794 206 A N 3.820 126.631 122.820 -0.015 0.000 2.462 206 A HA 0.464 4.784 4.320 -0.000 0.000 0.243 206 A C 0.719 178.079 177.584 -0.374 0.000 1.076 206 A CA 0.232 52.119 52.037 -0.250 0.000 0.773 206 A CB -0.397 18.464 19.000 -0.231 0.000 1.010 206 A HN 0.658 nan 8.150 nan 0.000 0.493 207 T N -0.486 113.700 114.554 -0.614 0.000 2.876 207 T HA 0.771 5.121 4.350 -0.000 0.000 0.289 207 T C -0.692 173.565 174.700 -0.738 0.000 1.014 207 T CA -0.485 61.344 62.100 -0.453 0.000 0.986 207 T CB 0.916 69.642 68.868 -0.236 0.000 1.021 207 T HN 0.367 nan 8.240 nan 0.000 0.458 208 F N 1.139 121.020 119.950 -0.114 0.000 2.620 208 F HA 0.703 5.230 4.527 -0.000 0.000 0.320 208 F C -1.993 173.679 175.800 -0.215 0.000 1.069 208 F CA -2.149 55.754 58.000 -0.162 0.000 0.953 208 F CB 1.040 39.939 39.000 -0.168 0.000 1.322 208 F HN 0.501 nan 8.300 nan 0.000 0.479 209 P HA 0.178 nan 4.420 nan 0.000 0.274 209 P C -2.468 174.618 177.300 -0.357 0.000 1.256 209 P CA -1.254 61.639 63.100 -0.345 0.000 0.795 209 P CB 0.318 31.578 31.700 -0.733 0.000 1.038 210 P HA 0.071 nan 4.420 nan 0.000 0.246 210 P C -0.916 176.416 177.300 0.053 0.000 1.686 210 P CA 0.317 63.388 63.100 -0.048 0.000 0.867 210 P CB -0.889 30.841 31.700 0.050 0.000 1.733 211 Y N -3.204 117.102 120.300 0.009 0.000 2.779 211 Y HA 0.582 5.132 4.550 -0.000 0.000 0.340 211 Y C -1.401 174.475 175.900 -0.041 0.000 1.252 211 Y CA -1.513 56.585 58.100 -0.004 0.000 1.072 211 Y CB 0.247 38.710 38.460 0.004 0.000 1.343 211 Y HN -0.270 nan 8.280 nan 0.000 0.450 212 D N 0.666 121.187 120.400 0.202 0.000 2.340 212 D HA 0.650 5.290 4.640 -0.000 0.000 0.240 212 D C -1.291 174.992 176.300 -0.028 0.000 1.001 212 D CA -0.534 53.446 54.000 -0.034 0.000 0.888 212 D CB 3.173 43.892 40.800 -0.135 0.000 1.310 212 D HN 0.413 nan 8.370 nan 0.000 0.474 213 V N 1.736 121.468 119.914 -0.303 0.000 2.656 213 V HA 0.518 4.638 4.120 -0.000 0.000 0.307 213 V C -1.043 174.719 176.094 -0.554 0.000 1.051 213 V CA -0.652 61.513 62.300 -0.225 0.000 0.893 213 V CB 1.597 33.397 31.823 -0.039 0.000 0.999 213 V HN 0.396 nan 8.190 nan 0.000 0.426 214 F N 2.540 122.520 119.950 0.051 0.000 2.569 214 F HA 0.666 5.193 4.527 -0.000 0.000 0.312 214 F C -1.929 173.884 175.800 0.023 0.000 1.109 214 F CA -1.973 56.048 58.000 0.034 0.000 0.919 214 F CB 1.157 40.182 39.000 0.041 0.000 1.211 214 F HN 0.348 nan 8.300 nan 0.000 0.446 215 P HA 0.137 nan 4.420 nan 0.000 0.267 215 P C -0.585 176.752 177.300 0.062 0.000 1.200 215 P CA -0.374 62.827 63.100 0.169 0.000 0.772 215 P CB 0.646 32.397 31.700 0.085 0.000 0.855 216 V N 2.053 122.000 119.914 0.055 0.000 2.720 216 V HA -0.060 4.060 4.120 -0.000 0.000 0.307 216 V C 0.091 176.086 176.094 -0.166 0.000 1.071 216 V CA 0.321 62.561 62.300 -0.099 0.000 1.199 216 V CB 0.406 32.206 31.823 -0.038 0.000 0.900 216 V HN 0.584 nan 8.190 nan 0.000 0.494 217 D N 7.402 127.696 120.400 -0.175 0.000 2.412 217 D HA 0.432 5.072 4.640 -0.000 0.000 0.224 217 D C -1.648 174.520 176.300 -0.219 0.000 1.093 217 D CA -2.235 51.669 54.000 -0.159 0.000 0.850 217 D CB 1.877 42.628 40.800 -0.082 0.000 1.046 217 D HN 0.321 nan 8.370 nan 0.000 0.507 218 P HA -0.157 nan 4.420 nan 0.000 0.217 218 P C 0.974 178.217 177.300 -0.095 0.000 1.148 218 P CA 1.304 64.194 63.100 -0.350 0.000 0.828 218 P CB 0.221 31.742 31.700 -0.298 0.000 0.783 219 A N -0.224 122.550 122.820 -0.076 0.000 2.070 219 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 219 A C 1.983 179.556 177.584 -0.017 0.000 1.159 219 A CA 1.158 53.173 52.037 -0.036 0.000 0.656 219 A CB -0.860 18.117 19.000 -0.037 0.000 0.800 219 A HN 0.182 nan 8.150 nan 0.000 0.453 220 R N -0.606 119.897 120.500 0.005 0.000 2.310 220 R HA 0.076 4.416 4.340 -0.000 0.000 0.202 220 R C -0.406 175.978 176.300 0.141 0.000 0.933 220 R CA 0.432 56.562 56.100 0.050 0.000 1.054 220 R CB -0.002 30.358 30.300 0.099 0.000 0.985 220 R HN 0.287 nan 8.270 nan 0.000 0.489 221 T N 2.278 116.927 114.554 0.157 0.000 2.807 221 T HA 0.310 4.659 4.350 -0.000 0.000 0.279 221 T C -2.517 172.259 174.700 0.127 0.000 0.993 221 T CA -1.695 60.552 62.100 0.245 0.000 0.970 221 T CB 2.244 71.374 68.868 0.438 0.000 0.950 221 T HN -0.177 nan 8.240 nan 0.000 0.441 222 P HA 0.123 nan 4.420 nan 0.000 0.264 222 P C 0.635 177.953 177.300 0.030 0.000 1.183 222 P CA -0.064 62.949 63.100 -0.144 0.000 0.763 222 P CB 0.406 31.806 31.700 -0.501 0.000 0.807 223 A N 6.303 129.135 122.820 0.019 0.000 1.903 223 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 223 A C -0.349 177.368 177.584 0.222 0.000 1.191 223 A CA 1.974 54.085 52.037 0.124 0.000 0.638 223 A CB -2.490 16.563 19.000 0.088 0.000 0.823 223 A HN 0.527 nan 8.150 nan 0.000 0.451 224 P HA 0.087 nan 4.420 nan 0.000 0.225 224 P C 1.092 178.442 177.300 0.084 0.000 1.148 224 P CA 1.612 64.643 63.100 -0.115 0.000 0.779 224 P CB -0.061 31.442 31.700 -0.327 0.000 0.780 225 G N -1.801 107.077 108.800 0.130 0.000 2.213 225 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.236 225 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.236 225 G C 0.453 175.346 174.900 -0.012 0.000 0.991 225 G CA 0.294 45.312 45.100 -0.137 0.000 0.629 225 G HN 0.538 nan 8.290 nan 0.000 0.517 226 T N -0.495 114.115 114.554 0.094 0.000 2.904 226 T HA 0.691 5.040 4.350 -0.000 0.000 0.290 226 T C 1.468 176.322 174.700 0.258 0.000 1.018 226 T CA -0.198 62.011 62.100 0.181 0.000 1.075 226 T CB 1.789 70.793 68.868 0.226 0.000 0.986 226 T HN 0.248 nan 8.240 nan 0.000 0.523 227 L N 1.047 122.421 121.223 0.252 0.000 2.554 227 L HA 0.236 4.576 4.340 -0.000 0.000 0.225 227 L C 1.106 178.139 176.870 0.271 0.000 1.104 227 L CA -0.065 54.925 54.840 0.251 0.000 0.866 227 L CB -0.088 42.101 42.059 0.218 0.000 1.047 227 L HN 0.961 nan 8.230 nan 0.000 0.468 228 S N -2.502 113.323 115.700 0.208 0.000 2.596 228 S HA 0.355 4.825 4.470 -0.000 0.000 0.270 228 S C -0.640 173.866 174.600 -0.157 0.000 1.155 228 S CA -0.686 57.539 58.200 0.042 0.000 0.827 228 S CB 2.002 65.232 63.200 0.051 0.000 1.130 228 S HN -0.076 nan 8.310 nan 0.000 0.467 229 S N 0.001 115.530 115.700 -0.286 0.000 2.545 229 S HA 0.595 5.065 4.470 -0.000 0.000 0.275 229 S C 0.737 175.239 174.600 -0.162 0.000 1.299 229 S CA -0.102 57.910 58.200 -0.313 0.000 1.048 229 S CB 0.623 63.635 63.200 -0.313 0.000 0.938 229 S HN 1.445 nan 8.310 nan 0.000 0.496 230 A N 4.491 127.185 122.820 -0.210 0.000 2.460 230 A HA 0.275 4.595 4.320 -0.000 0.000 0.258 230 A C 1.707 179.197 177.584 -0.158 0.000 1.300 230 A CA -0.167 51.780 52.037 -0.152 0.000 0.913 230 A CB -0.275 18.622 19.000 -0.172 0.000 1.031 230 A HN 0.934 nan 8.150 nan 0.000 0.512 231 K N 0.634 120.939 120.400 -0.160 0.000 2.113 231 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 231 K C 1.483 178.033 176.600 -0.083 0.000 1.047 231 K CA 1.968 58.184 56.287 -0.119 0.000 0.928 231 K CB -0.161 32.277 32.500 -0.103 0.000 0.716 231 K HN 0.533 nan 8.250 nan 0.000 0.446 232 T N -1.851 112.656 114.554 -0.078 0.000 3.235 232 T HA 0.387 4.737 4.350 -0.000 0.000 0.251 232 T C 0.301 174.951 174.700 -0.084 0.000 1.060 232 T CA -0.187 61.869 62.100 -0.072 0.000 0.949 232 T CB 0.285 69.111 68.868 -0.070 0.000 1.020 232 T HN 0.235 nan 8.240 nan 0.000 0.564 233 A N 1.701 124.477 122.820 -0.073 0.000 2.386 233 A HA 0.678 4.998 4.320 -0.000 0.000 0.248 233 A C 0.584 178.137 177.584 -0.052 0.000 1.082 233 A CA -0.329 51.670 52.037 -0.062 0.000 0.789 233 A CB 0.306 19.293 19.000 -0.022 0.000 1.025 233 A HN 0.969 nan 8.150 nan 0.000 0.490 234 S N 0.518 116.183 115.700 -0.058 0.000 2.565 234 S HA 0.469 4.939 4.470 -0.000 0.000 0.269 234 S C 0.516 175.084 174.600 -0.053 0.000 1.153 234 S CA -0.310 57.861 58.200 -0.049 0.000 0.835 234 S CB 1.241 64.409 63.200 -0.052 0.000 1.122 234 S HN 0.880 nan 8.310 nan 0.000 0.462 235 R N 0.600 121.074 120.500 -0.044 0.000 2.091 235 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 235 R C 1.356 177.621 176.300 -0.058 0.000 1.136 235 R CA 2.278 58.348 56.100 -0.049 0.000 0.959 235 R CB -0.530 29.746 30.300 -0.041 0.000 0.856 235 R HN 0.777 nan 8.270 nan 0.000 0.437 236 E N 0.694 120.863 120.200 -0.053 0.000 2.058 236 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 236 E C 1.903 178.464 176.600 -0.065 0.000 0.997 236 E CA 1.688 58.057 56.400 -0.052 0.000 0.801 236 E CB -0.052 29.622 29.700 -0.044 0.000 0.746 236 E HN 0.352 nan 8.360 nan 0.000 0.450 237 K N -0.333 120.021 120.400 -0.078 0.000 2.097 237 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 237 K C 2.192 178.718 176.600 -0.125 0.000 1.049 237 K CA 1.161 57.387 56.287 -0.101 0.000 0.933 237 K CB -0.359 32.065 32.500 -0.126 0.000 0.717 237 K HN 0.248 nan 8.250 nan 0.000 0.442 238 G N 1.669 110.398 108.800 -0.120 0.000 2.402 238 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 238 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 238 G C 1.265 176.094 174.900 -0.119 0.000 1.162 238 G CA 0.480 45.496 45.100 -0.139 0.000 0.777 238 G HN 0.201 nan 8.290 nan 0.000 0.539 239 E N 0.252 120.398 120.200 -0.090 0.000 2.077 239 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 239 E C 2.474 179.036 176.600 -0.063 0.000 0.989 239 E CA 0.708 57.065 56.400 -0.073 0.000 0.800 239 E CB -0.477 29.188 29.700 -0.059 0.000 0.746 239 E HN 0.408 nan 8.360 nan 0.000 0.452 240 L N 1.283 122.469 121.223 -0.061 0.000 1.994 240 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 240 L C 2.280 179.128 176.870 -0.037 0.000 1.071 240 L CA 1.430 56.246 54.840 -0.041 0.000 0.745 240 L CB -0.551 41.486 42.059 -0.037 0.000 0.892 240 L HN 0.021 nan 8.230 nan 0.000 0.431 241 I N -1.017 119.504 120.570 -0.081 0.000 2.163 241 I HA -0.305 3.864 4.170 -0.000 0.000 0.243 241 I C 2.421 178.516 176.117 -0.038 0.000 1.085 241 I CA 1.354 62.600 61.300 -0.090 0.000 1.347 241 I CB -0.475 37.324 38.000 -0.335 0.000 1.044 241 I HN 0.354 nan 8.210 nan 0.000 0.408 242 L N 1.146 122.324 121.223 -0.075 0.000 1.989 242 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 242 L C 2.463 179.316 176.870 -0.028 0.000 1.071 242 L CA 2.073 56.878 54.840 -0.059 0.000 0.749 242 L CB -0.699 41.309 42.059 -0.084 0.000 0.890 242 L HN 0.158 nan 8.230 nan 0.000 0.431 243 E N -0.875 119.310 120.200 -0.025 0.000 2.077 243 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 243 E C 2.076 178.684 176.600 0.013 0.000 0.989 243 E CA 1.637 58.030 56.400 -0.013 0.000 0.800 243 E CB -0.379 29.312 29.700 -0.014 0.000 0.746 243 E HN 0.360 nan 8.360 nan 0.000 0.452 244 V N -0.300 119.635 119.914 0.035 0.000 2.295 244 V HA -0.336 3.784 4.120 -0.000 0.000 0.246 244 V C 2.525 178.684 176.094 0.107 0.000 1.049 244 V CA 1.825 64.171 62.300 0.076 0.000 1.024 244 V CB -0.535 31.347 31.823 0.099 0.000 0.648 244 V HN 0.463 nan 8.190 nan 0.000 0.447 245 C N -0.725 118.644 119.300 0.115 0.000 2.453 245 C HA -0.091 4.369 4.460 -0.000 0.000 0.277 245 C C 2.752 177.716 174.990 -0.044 0.000 1.262 245 C CA 0.790 59.872 59.018 0.107 0.000 1.718 245 C CB -0.793 27.054 27.740 0.178 0.000 2.031 245 C HN 0.438 nan 8.230 nan 0.000 0.480 246 V N 0.684 120.577 119.914 -0.036 0.000 2.287 246 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 246 V C 2.481 178.538 176.094 -0.061 0.000 1.053 246 V CA 2.027 64.286 62.300 -0.068 0.000 1.027 246 V CB -0.898 30.895 31.823 -0.050 0.000 0.646 246 V HN 0.623 nan 8.190 nan 0.000 0.447 247 Q N -0.047 119.742 119.800 -0.019 0.000 2.084 247 Q HA -0.125 4.214 4.340 -0.000 0.000 0.202 247 Q C 2.422 178.434 176.000 0.021 0.000 0.978 247 Q CA 1.686 57.491 55.803 0.003 0.000 0.844 247 Q CB -0.577 28.174 28.738 0.022 0.000 0.898 247 Q HN 0.721 nan 8.270 nan 0.000 0.426 248 G N 1.044 109.880 108.800 0.060 0.000 2.421 248 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 248 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 248 G C 1.425 176.351 174.900 0.043 0.000 1.171 248 G CA 0.611 45.825 45.100 0.190 0.000 0.775 248 G HN 0.210 nan 8.290 nan 0.000 0.543 249 I N 1.323 121.654 120.570 -0.398 0.000 2.252 249 I HA -0.131 4.038 4.170 -0.000 0.000 0.245 249 I C 3.291 179.306 176.117 -0.171 0.000 1.102 249 I CA 0.858 61.813 61.300 -0.576 0.000 1.385 249 I CB -0.212 37.402 38.000 -0.644 0.000 1.064 249 I HN 0.242 nan 8.210 nan 0.000 0.414 250 A N 0.675 123.434 122.820 -0.102 0.000 1.883 250 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 250 A C 1.978 179.563 177.584 0.002 0.000 1.186 250 A CA 2.129 54.143 52.037 -0.037 0.000 0.624 250 A CB -0.615 18.367 19.000 -0.030 0.000 0.822 250 A HN 0.344 nan 8.150 nan 0.000 0.444 251 D N -0.017 120.395 120.400 0.021 0.000 2.144 251 D HA -0.040 4.600 4.640 -0.000 0.000 0.199 251 D C 2.222 178.553 176.300 0.053 0.000 0.984 251 D CA 1.431 55.456 54.000 0.041 0.000 0.834 251 D CB -0.417 40.417 40.800 0.056 0.000 0.955 251 D HN 0.433 nan 8.370 nan 0.000 0.465 252 A N 0.826 123.700 122.820 0.091 0.000 1.902 252 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 252 A C 2.364 179.962 177.584 0.022 0.000 1.181 252 A CA 0.847 52.946 52.037 0.102 0.000 0.623 252 A CB -0.662 18.495 19.000 0.261 0.000 0.818 252 A HN 0.192 nan 8.150 nan 0.000 0.443 253 I N -0.975 119.612 120.570 0.028 0.000 2.315 253 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 253 I C 2.720 178.871 176.117 0.056 0.000 1.117 253 I CA 1.118 62.447 61.300 0.049 0.000 1.404 253 I CB -0.358 37.710 38.000 0.115 0.000 1.071 253 I HN 0.291 nan 8.210 nan 0.000 0.419 254 R N 0.726 121.252 120.500 0.044 0.000 2.096 254 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 254 R C 2.111 178.421 176.300 0.018 0.000 1.127 254 R CA 1.353 57.478 56.100 0.042 0.000 0.968 254 R CB -0.258 30.058 30.300 0.028 0.000 0.861 254 R HN 0.496 nan 8.270 nan 0.000 0.440 255 E N 0.137 120.332 120.200 -0.009 0.000 2.072 255 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 255 E C 1.831 178.380 176.600 -0.084 0.000 0.982 255 E CA 0.703 57.084 56.400 -0.031 0.000 0.803 255 E CB 0.139 29.824 29.700 -0.025 0.000 0.755 255 E HN 0.277 nan 8.360 nan 0.000 0.453 256 E N -0.110 119.980 120.200 -0.183 0.000 2.170 256 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 256 E C 0.153 176.496 176.600 -0.429 0.000 0.981 256 E CA 0.615 56.782 56.400 -0.389 0.000 0.830 256 E CB 0.171 29.474 29.700 -0.662 0.000 0.775 256 E HN 0.141 nan 8.360 nan 0.000 0.470 257 F N 1.252 121.195 119.950 -0.011 0.000 2.449 257 F HA 0.345 4.872 4.527 -0.000 0.000 0.329 257 F C -2.242 173.543 175.800 -0.024 0.000 1.245 257 F CA -3.359 54.625 58.000 -0.027 0.000 1.193 257 F CB 0.682 39.660 39.000 -0.037 0.000 1.425 257 F HN -0.257 nan 8.300 nan 0.000 0.544 258 P HA 0.179 nan 4.420 nan 0.000 0.269 258 P C -2.061 175.273 177.300 0.057 0.000 1.209 258 P CA -0.655 62.485 63.100 0.067 0.000 0.776 258 P CB 0.255 31.977 31.700 0.037 0.000 0.876 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.109 63.100 0.015 0.000 0.800 259 P CB 0.000 31.704 31.700 0.007 0.000 0.726