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 3lma_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLTGKQTWEF ENPLFVNSSG TAVGPKEKEG PLGHLFDKSY DEXHCNQKNW DATA SEQUENCE EXAERKLXED AVQSALSKQN LKKEDIDIFL AGDLLNQNVT ANYVARHLKI DATA SEQUENCE PFLCLFGACS TSXESIAISS ALIDGGFAKR ALAATSSHNA TAERQFXXXX DATA SEQUENCE XXXXXXXXXX XXTVTGSGAV VLSQQPGGIK ITSATVGRVI DLGITDSQDX DATA SEQUENCE GSAXAPAAAD TIKQHLEDLG RTPDDYDLIL TGDLSGVGSP ILKDLLKEEG DATA SEQUENCE INVGTKHNDC GLXIYTPXXX XXXXXXGCAC SAVVTFAHIF KEIEAGRLNR DATA SEQUENCE VLVVATGALL SPTIIQQKES IPCIAHGVVF ERA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.596 176.600 -0.006 0.000 0.988 2 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 2 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 3 L N 3.160 124.401 121.223 0.030 0.000 2.462 3 L HA 0.213 4.553 4.340 -0.000 0.000 0.272 3 L C -0.773 176.131 176.870 0.056 0.000 1.166 3 L CA 1.272 56.184 54.840 0.121 0.000 0.880 3 L CB 0.784 42.922 42.059 0.131 0.000 1.142 3 L HN 0.029 nan 8.230 nan 0.000 0.473 4 T N 5.173 119.753 114.554 0.043 0.000 2.792 4 T HA 0.703 5.053 4.350 -0.000 0.000 0.280 4 T C 0.388 175.084 174.700 -0.006 0.000 0.990 4 T CA 0.113 62.213 62.100 -0.001 0.000 0.960 4 T CB 1.203 70.051 68.868 -0.033 0.000 0.939 4 T HN 1.189 nan 8.240 nan 0.000 0.439 5 G N 3.467 112.263 108.800 -0.007 0.000 2.552 5 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.265 5 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.265 5 G C 0.706 175.609 174.900 0.005 0.000 1.234 5 G CA 0.495 45.589 45.100 -0.010 0.000 0.944 5 G HN 0.690 nan 8.290 nan 0.000 0.568 6 K N 0.012 120.411 120.400 -0.002 0.000 2.242 6 K HA 0.161 4.481 4.320 -0.000 0.000 0.200 6 K C 1.939 178.545 176.600 0.010 0.000 1.050 6 K CA 1.452 57.743 56.287 0.008 0.000 0.981 6 K CB 0.312 32.811 32.500 -0.001 0.000 0.795 6 K HN 0.525 nan 8.250 nan 0.000 0.477 7 Q N -0.161 119.629 119.800 -0.017 0.000 2.028 7 Q HA 0.124 4.464 4.340 -0.000 0.000 0.207 7 Q C -0.876 175.033 176.000 -0.152 0.000 0.776 7 Q CA -0.048 55.716 55.803 -0.065 0.000 1.015 7 Q CB 2.017 30.716 28.738 -0.066 0.000 1.215 7 Q HN -0.032 nan 8.270 nan 0.000 0.445 8 T N 1.061 115.566 114.554 -0.081 0.000 2.779 8 T HA 0.310 4.660 4.350 -0.000 0.000 0.280 8 T C -1.087 173.620 174.700 0.013 0.000 0.987 8 T CA -0.458 61.581 62.100 -0.103 0.000 0.966 8 T CB 0.746 69.561 68.868 -0.087 0.000 0.933 8 T HN 0.091 nan 8.240 nan 0.000 0.442 9 W N 2.707 123.892 121.300 -0.192 0.000 2.331 9 W HA 0.379 5.039 4.660 -0.000 0.000 0.306 9 W C 0.438 176.551 176.519 -0.678 0.000 1.162 9 W CA -1.254 55.871 57.345 -0.366 0.000 1.232 9 W CB -0.110 29.134 29.460 -0.360 0.000 1.235 9 W HN 0.621 nan 8.180 nan 0.000 0.479 10 E N 3.201 123.220 120.200 -0.301 0.000 2.081 10 E HA 0.225 4.575 4.350 -0.000 0.000 0.276 10 E C -0.881 175.523 176.600 -0.327 0.000 0.950 10 E CA -0.795 55.400 56.400 -0.343 0.000 0.776 10 E CB 0.838 30.455 29.700 -0.139 0.000 1.094 10 E HN 0.036 nan 8.360 nan 0.000 0.402 11 F N 1.827 121.807 119.950 0.051 0.000 2.456 11 F HA 0.086 4.613 4.527 0.000 0.000 0.358 11 F C 1.618 177.409 175.800 -0.014 0.000 1.095 11 F CA -0.113 57.895 58.000 0.012 0.000 1.216 11 F CB 0.512 39.512 39.000 0.000 0.000 1.125 11 F HN 0.477 nan 8.300 nan 0.000 0.549 12 E N 0.910 121.197 120.200 0.146 0.000 2.364 12 E HA 0.039 4.389 4.350 -0.000 0.000 0.196 12 E C 0.013 176.642 176.600 0.048 0.000 0.990 12 E CA 0.231 56.671 56.400 0.065 0.000 0.886 12 E CB 0.218 29.941 29.700 0.038 0.000 0.866 12 E HN 0.521 nan 8.360 nan 0.000 0.493 13 N N 1.602 120.335 118.700 0.055 0.000 2.443 13 N HA 0.279 5.019 4.740 -0.000 0.000 0.293 13 N C -2.646 172.855 175.510 -0.014 0.000 1.159 13 N CA -1.690 51.373 53.050 0.022 0.000 0.904 13 N CB 0.770 39.267 38.487 0.018 0.000 1.214 13 N HN -0.205 nan 8.380 nan 0.000 0.513 14 P HA 0.077 nan 4.420 nan 0.000 0.262 14 P C -0.624 176.558 177.300 -0.196 0.000 1.182 14 P CA 0.389 63.427 63.100 -0.102 0.000 0.761 14 P CB 0.591 32.377 31.700 0.143 0.000 0.795 15 L N 4.437 125.323 121.223 -0.562 0.000 2.516 15 L HA 0.518 4.858 4.340 -0.000 0.000 0.267 15 L C -1.472 175.010 176.870 -0.647 0.000 0.957 15 L CA -0.535 54.065 54.840 -0.400 0.000 0.860 15 L CB 0.948 42.826 42.059 -0.301 0.000 1.265 15 L HN 0.293 nan 8.230 nan 0.000 0.403 16 F N 2.660 122.590 119.950 -0.033 0.000 2.613 16 F HA 0.488 5.015 4.527 0.000 0.000 0.314 16 F C -0.047 175.726 175.800 -0.045 0.000 1.075 16 F CA -0.866 57.114 58.000 -0.033 0.000 0.945 16 F CB 2.106 41.084 39.000 -0.037 0.000 1.310 16 F HN -0.065 nan 8.300 nan 0.000 0.467 17 V N 2.785 122.773 119.914 0.123 0.000 2.408 17 V HA 0.150 4.270 4.120 -0.000 0.000 0.267 17 V C 0.371 176.457 176.094 -0.013 0.000 1.047 17 V CA -0.307 61.984 62.300 -0.014 0.000 0.937 17 V CB 0.740 32.408 31.823 -0.258 0.000 0.999 17 V HN 0.733 nan 8.190 nan 0.000 0.472 18 N N 2.628 121.328 118.700 -0.001 0.000 2.368 18 N HA 0.028 4.768 4.740 -0.000 0.000 0.176 18 N C 0.575 176.063 175.510 -0.037 0.000 1.021 18 N CA 0.794 53.832 53.050 -0.020 0.000 0.888 18 N CB 0.541 39.023 38.487 -0.008 0.000 0.995 18 N HN 0.783 nan 8.380 nan 0.000 0.437 19 S N -1.093 114.586 115.700 -0.036 0.000 2.587 19 S HA 0.596 5.066 4.470 -0.000 0.000 0.269 19 S C -0.905 173.674 174.600 -0.034 0.000 1.154 19 S CA -0.864 57.321 58.200 -0.024 0.000 0.824 19 S CB 2.124 65.317 63.200 -0.011 0.000 1.118 19 S HN 0.155 nan 8.310 nan 0.000 0.462 20 S N -0.274 115.423 115.700 -0.005 0.000 2.618 20 S HA 0.968 5.438 4.470 -0.000 0.000 0.277 20 S C -0.281 174.342 174.600 0.039 0.000 1.138 20 S CA -0.488 57.682 58.200 -0.049 0.000 0.844 20 S CB 1.335 64.500 63.200 -0.059 0.000 1.127 20 S HN 1.980 nan 8.310 nan 0.000 0.474 21 G N 0.463 109.311 108.800 0.080 0.000 2.682 21 G HA2 0.705 4.665 3.960 -0.000 0.000 0.300 21 G HA3 0.705 4.665 3.960 -0.000 0.000 0.300 21 G C -0.925 174.102 174.900 0.212 0.000 1.391 21 G CA -0.444 44.734 45.100 0.130 0.000 0.990 21 G HN 1.290 nan 8.290 nan 0.000 0.501 22 T N -1.855 112.819 114.554 0.200 0.000 2.912 22 T HA 0.833 5.183 4.350 -0.000 0.000 0.299 22 T C -0.559 174.224 174.700 0.138 0.000 1.052 22 T CA -0.515 61.707 62.100 0.204 0.000 0.996 22 T CB 2.081 71.139 68.868 0.317 0.000 1.070 22 T HN 1.782 nan 8.240 nan 0.000 0.465 23 A N 1.906 124.760 122.820 0.057 0.000 2.398 23 A HA 0.894 5.214 4.320 -0.000 0.000 0.301 23 A C -0.262 177.277 177.584 -0.075 0.000 1.041 23 A CA -0.628 51.438 52.037 0.048 0.000 0.711 23 A CB 1.418 20.498 19.000 0.133 0.000 1.240 23 A HN 2.006 nan 8.150 nan 0.000 0.420 24 V N -0.296 119.549 119.914 -0.115 0.000 3.160 24 V HA 1.023 5.143 4.120 -0.000 0.000 0.310 24 V C 0.431 176.506 176.094 -0.032 0.000 1.181 24 V CA -0.135 62.026 62.300 -0.232 0.000 1.047 24 V CB 1.224 32.643 31.823 -0.674 0.000 1.068 24 V HN 1.497 nan 8.190 nan 0.000 0.441 25 G N -0.038 108.708 108.800 -0.090 0.000 2.525 25 G HA2 0.577 4.537 3.960 -0.000 0.000 0.287 25 G HA3 0.577 4.537 3.960 -0.000 0.000 0.287 25 G C -1.434 173.482 174.900 0.026 0.000 1.350 25 G CA -0.679 44.411 45.100 -0.016 0.000 1.039 25 G HN 0.687 nan 8.290 nan 0.000 0.513 26 P HA -0.114 nan 4.420 nan 0.000 0.217 26 P C 1.472 178.809 177.300 0.062 0.000 1.150 26 P CA 1.315 64.455 63.100 0.066 0.000 0.832 26 P CB 0.181 31.925 31.700 0.073 0.000 0.787 27 K N 0.170 120.596 120.400 0.043 0.000 2.097 27 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 27 K C 1.925 178.656 176.600 0.219 0.000 1.049 27 K CA 1.549 57.880 56.287 0.073 0.000 0.933 27 K CB -0.087 32.398 32.500 -0.025 0.000 0.717 27 K HN -0.055 nan 8.250 nan 0.000 0.442 28 E N 0.618 120.922 120.200 0.172 0.000 2.072 28 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 28 E C 1.749 178.459 176.600 0.184 0.000 0.982 28 E CA 1.015 57.487 56.400 0.120 0.000 0.803 28 E CB -0.023 29.559 29.700 -0.196 0.000 0.755 28 E HN 0.225 nan 8.360 nan 0.000 0.453 29 K N 0.933 121.414 120.400 0.135 0.000 2.103 29 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 29 K C 1.536 178.228 176.600 0.152 0.000 1.048 29 K CA 1.459 57.846 56.287 0.166 0.000 0.930 29 K CB 0.035 32.600 32.500 0.108 0.000 0.716 29 K HN 0.135 nan 8.250 nan 0.000 0.444 30 E N -0.131 120.147 120.200 0.130 0.000 2.358 30 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 30 E C 0.868 177.539 176.600 0.119 0.000 1.010 30 E CA 0.146 56.609 56.400 0.106 0.000 0.856 30 E CB 0.222 29.971 29.700 0.082 0.000 0.795 30 E HN 0.350 nan 8.360 nan 0.000 0.504 31 G N 1.714 110.611 108.800 0.162 0.000 2.651 31 G HA2 0.042 4.002 3.960 -0.000 0.000 0.260 31 G HA3 0.042 4.002 3.960 -0.000 0.000 0.260 31 G C -1.820 173.137 174.900 0.096 0.000 1.216 31 G CA -0.938 44.251 45.100 0.147 0.000 0.913 31 G HN -0.121 nan 8.290 nan 0.000 0.535 32 P HA -0.072 nan 4.420 nan 0.000 0.218 32 P C 1.422 178.715 177.300 -0.013 0.000 1.146 32 P CA 1.038 64.144 63.100 0.010 0.000 0.813 32 P CB 0.103 31.779 31.700 -0.039 0.000 0.778 33 L N -2.545 118.610 121.223 -0.113 0.000 2.640 33 L HA 0.271 4.611 4.340 -0.000 0.000 0.230 33 L C 2.368 178.952 176.870 -0.475 0.000 1.123 33 L CA 0.269 54.866 54.840 -0.405 0.000 0.900 33 L CB -0.945 40.794 42.059 -0.534 0.000 1.146 33 L HN -0.007 nan 8.230 nan 0.000 0.484 34 G N 1.320 110.125 108.800 0.008 0.000 2.547 34 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.221 34 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.221 34 G C 1.419 176.359 174.900 0.068 0.000 1.140 34 G CA 1.364 46.572 45.100 0.180 0.000 0.760 34 G HN 0.639 nan 8.290 nan 0.000 0.583 35 H N 0.172 119.184 119.070 -0.096 0.000 2.546 35 H HA 0.190 4.746 4.556 -0.000 0.000 0.277 35 H C 2.131 177.370 175.328 -0.149 0.000 1.004 35 H CA 0.509 56.505 56.048 -0.085 0.000 1.231 35 H CB -0.465 29.254 29.762 -0.071 0.000 1.382 35 H HN 0.386 nan 8.280 nan 0.000 0.580 36 L N -0.157 120.599 121.223 -0.779 0.000 2.446 36 L HA 0.125 4.465 4.340 -0.000 0.000 0.219 36 L C 0.196 176.799 176.870 -0.445 0.000 1.116 36 L CA -0.103 54.340 54.840 -0.661 0.000 0.844 36 L CB -0.189 41.386 42.059 -0.808 0.000 0.970 36 L HN -0.043 nan 8.230 nan 0.000 0.457 37 F N 0.416 120.304 119.950 -0.103 0.000 2.410 37 F HA 0.063 4.590 4.527 -0.001 0.000 0.334 37 F C 1.635 177.416 175.800 -0.032 0.000 1.134 37 F CA -0.529 57.441 58.000 -0.051 0.000 1.227 37 F CB 0.275 39.247 39.000 -0.048 0.000 1.194 37 F HN -0.084 nan 8.300 nan 0.000 0.571 38 D N 0.336 120.846 120.400 0.183 0.000 2.162 38 D HA -0.059 4.581 4.640 -0.000 0.000 0.203 38 D C 0.502 176.834 176.300 0.053 0.000 0.967 38 D CA 1.434 55.489 54.000 0.091 0.000 0.840 38 D CB 0.209 41.060 40.800 0.085 0.000 0.972 38 D HN 0.185 nan 8.370 nan 0.000 0.482 39 K N 0.026 120.459 120.400 0.055 0.000 2.371 39 K HA 0.375 4.695 4.320 -0.000 0.000 0.251 39 K C -1.254 175.304 176.600 -0.069 0.000 0.934 39 K CA -0.672 55.577 56.287 -0.063 0.000 0.798 39 K CB 2.301 34.773 32.500 -0.046 0.000 1.204 39 K HN -0.096 nan 8.250 nan 0.000 0.427 40 S N 1.578 117.152 115.700 -0.210 0.000 2.689 40 S HA 0.474 4.944 4.470 -0.000 0.000 0.274 40 S C -1.336 173.140 174.600 -0.206 0.000 1.176 40 S CA -0.923 57.217 58.200 -0.101 0.000 1.014 40 S CB 0.064 63.296 63.200 0.054 0.000 1.071 40 S HN 0.364 nan 8.310 nan 0.000 0.478 41 Y N 1.600 121.913 120.300 0.022 0.000 2.334 41 Y HA 0.361 4.911 4.550 -0.000 0.000 0.328 41 Y C 1.081 177.006 175.900 0.042 0.000 1.130 41 Y CA -0.655 57.467 58.100 0.036 0.000 1.163 41 Y CB 0.894 39.379 38.460 0.041 0.000 1.207 41 Y HN 0.612 nan 8.280 nan 0.000 0.471 42 D N 0.475 120.990 120.400 0.191 0.000 2.348 42 D HA -0.081 4.559 4.640 -0.000 0.000 0.216 42 D C 0.633 177.018 176.300 0.142 0.000 0.970 42 D CA 1.191 55.270 54.000 0.132 0.000 0.889 42 D CB 0.501 41.361 40.800 0.100 0.000 0.912 42 D HN 0.543 nan 8.370 nan 0.000 0.524 46 C N 1.975 121.257 119.300 -0.031 0.000 4.235 46 C HA -0.215 4.245 4.460 -0.000 0.000 0.301 46 C C 1.135 175.884 174.990 -0.402 0.000 1.409 46 C CA 1.195 59.856 59.018 -0.594 0.000 2.024 46 C CB -2.534 24.683 27.740 -0.872 0.000 1.286 46 C HN 0.961 nan 8.230 nan 0.000 0.746 47 N N -1.607 117.054 118.700 -0.065 0.000 2.741 47 N HA -0.196 4.543 4.740 -0.000 0.000 0.251 47 N C -0.194 175.295 175.510 -0.034 0.000 1.112 47 N CA 1.893 54.943 53.050 -0.001 0.000 0.750 47 N CB -0.193 38.339 38.487 0.076 0.000 1.119 47 N HN 0.861 nan 8.380 nan 0.000 0.561 48 Q N -0.626 119.151 119.800 -0.039 0.000 2.306 48 Q HA 0.524 4.864 4.340 -0.000 0.000 0.269 48 Q C 0.954 176.917 176.000 -0.062 0.000 1.053 48 Q CA -0.592 55.181 55.803 -0.050 0.000 0.879 48 Q CB 1.168 29.870 28.738 -0.061 0.000 1.344 48 Q HN 0.025 nan 8.270 nan 0.000 0.464 49 K N 0.281 120.630 120.400 -0.084 0.000 2.097 49 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 49 K C -0.055 176.455 176.600 -0.150 0.000 1.049 49 K CA 1.418 57.636 56.287 -0.116 0.000 0.933 49 K CB 0.040 32.482 32.500 -0.098 0.000 0.717 49 K HN 0.734 nan 8.250 nan 0.000 0.442 50 N N -3.832 114.774 118.700 -0.157 0.000 3.277 50 N HA 0.122 4.862 4.740 -0.000 0.000 0.278 50 N C -0.070 175.261 175.510 -0.298 0.000 1.544 50 N CA -0.775 52.085 53.050 -0.316 0.000 0.869 50 N CB -0.492 37.839 38.487 -0.260 0.000 1.584 50 N HN -0.059 nan 8.380 nan 0.000 0.564 51 W N -0.208 120.967 121.300 -0.208 0.000 2.388 51 W HA 0.078 4.738 4.660 -0.000 0.000 0.294 51 W C 0.355 176.688 176.519 -0.311 0.000 1.212 51 W CA 0.119 57.220 57.345 -0.406 0.000 1.271 51 W CB -0.088 29.085 29.460 -0.478 0.000 1.126 51 W HN 0.455 nan 8.180 nan 0.000 0.535 55 E N 0.537 120.820 120.200 0.139 0.000 2.153 55 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 55 E C 2.017 178.639 176.600 0.038 0.000 0.988 55 E CA 1.279 57.751 56.400 0.120 0.000 0.811 55 E CB -0.053 29.717 29.700 0.117 0.000 0.746 55 E HN 0.568 nan 8.360 nan 0.000 0.466 56 R N 0.263 120.746 120.500 -0.029 0.000 2.081 56 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 56 R C 2.359 178.665 176.300 0.010 0.000 1.131 56 R CA 1.564 57.639 56.100 -0.043 0.000 0.960 56 R CB -0.142 29.992 30.300 -0.278 0.000 0.856 56 R HN -0.073 nan 8.270 nan 0.000 0.436 57 K N 0.955 121.343 120.400 -0.019 0.000 2.057 57 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 57 K C 0.546 177.173 176.600 0.044 0.000 1.049 57 K CA 1.077 57.364 56.287 0.001 0.000 0.931 57 K CB -0.360 32.105 32.500 -0.059 0.000 0.714 57 K HN -0.008 nan 8.250 nan 0.000 0.440 61 D N 1.846 122.300 120.400 0.089 0.000 2.092 61 D HA -0.119 4.521 4.640 -0.000 0.000 0.193 61 D C 1.860 178.214 176.300 0.091 0.000 0.994 61 D CA 1.804 55.865 54.000 0.101 0.000 0.828 61 D CB -0.231 40.661 40.800 0.154 0.000 0.963 61 D HN 0.261 nan 8.370 nan 0.000 0.450 62 A N 0.534 123.417 122.820 0.105 0.000 1.902 62 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 62 A C 2.567 180.210 177.584 0.099 0.000 1.181 62 A CA 1.284 53.391 52.037 0.117 0.000 0.623 62 A CB -0.782 18.305 19.000 0.146 0.000 0.818 62 A HN 0.149 nan 8.150 nan 0.000 0.443 63 V N -0.136 119.828 119.914 0.084 0.000 2.295 63 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 63 V C 2.764 178.867 176.094 0.016 0.000 1.049 63 V CA 2.390 64.715 62.300 0.042 0.000 1.024 63 V CB -0.665 31.151 31.823 -0.012 0.000 0.648 63 V HN 0.709 nan 8.190 nan 0.000 0.447 64 Q N 0.093 119.904 119.800 0.018 0.000 2.167 64 Q HA -0.121 4.218 4.340 -0.000 0.000 0.202 64 Q C 2.264 178.276 176.000 0.020 0.000 0.970 64 Q CA 1.980 57.789 55.803 0.010 0.000 0.855 64 Q CB -0.389 28.356 28.738 0.012 0.000 0.911 64 Q HN 0.617 nan 8.270 nan 0.000 0.438 65 S N 0.077 115.800 115.700 0.037 0.000 2.356 65 S HA -0.115 4.355 4.470 -0.000 0.000 0.223 65 S C 1.915 176.533 174.600 0.031 0.000 1.032 65 S CA 1.035 59.258 58.200 0.039 0.000 1.005 65 S CB -0.660 62.576 63.200 0.059 0.000 0.867 65 S HN 0.612 nan 8.310 nan 0.000 0.449 66 A N 1.653 124.494 122.820 0.034 0.000 1.883 66 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 66 A C 2.147 179.736 177.584 0.007 0.000 1.186 66 A CA 1.344 53.393 52.037 0.020 0.000 0.624 66 A CB -0.879 18.132 19.000 0.019 0.000 0.822 66 A HN 0.450 nan 8.150 nan 0.000 0.444 67 L N -0.782 120.442 121.223 0.002 0.000 2.046 67 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 67 L C 2.860 179.728 176.870 -0.004 0.000 1.077 67 L CA 1.469 56.305 54.840 -0.006 0.000 0.747 67 L CB -0.586 41.463 42.059 -0.018 0.000 0.896 67 L HN 0.331 nan 8.230 nan 0.000 0.432 68 S N -0.184 115.516 115.700 0.001 0.000 2.383 68 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 68 S C 1.875 176.475 174.600 0.001 0.000 1.030 68 S CA 1.319 59.520 58.200 0.002 0.000 1.002 68 S CB -0.111 63.093 63.200 0.007 0.000 0.829 68 S HN 0.363 nan 8.310 nan 0.000 0.467 69 K N 0.417 120.819 120.400 0.003 0.000 2.360 69 K HA 0.012 4.332 4.320 -0.000 0.000 0.201 69 K C 1.281 177.877 176.600 -0.007 0.000 1.046 69 K CA 0.744 57.031 56.287 0.000 0.000 0.945 69 K CB 0.056 32.558 32.500 0.005 0.000 0.750 69 K HN 0.258 nan 8.250 nan 0.000 0.464 70 Q N -0.016 119.779 119.800 -0.009 0.000 2.159 70 Q HA 0.059 4.399 4.340 -0.000 0.000 0.217 70 Q C -0.558 175.435 176.000 -0.012 0.000 0.818 70 Q CA -0.087 55.708 55.803 -0.014 0.000 1.008 70 Q CB 0.436 29.165 28.738 -0.014 0.000 1.148 70 Q HN 0.360 nan 8.270 nan 0.000 0.491 71 N N 0.879 119.574 118.700 -0.009 0.000 2.714 71 N HA -0.193 4.547 4.740 -0.000 0.000 0.252 71 N C -1.119 174.385 175.510 -0.010 0.000 1.014 71 N CA -0.094 52.950 53.050 -0.009 0.000 0.735 71 N CB -0.672 37.809 38.487 -0.009 0.000 0.924 71 N HN 0.206 nan 8.380 nan 0.000 0.540 72 L N 0.598 121.815 121.223 -0.010 0.000 2.334 72 L HA 0.489 4.829 4.340 -0.000 0.000 0.275 72 L C 0.496 177.358 176.870 -0.015 0.000 1.036 72 L CA -0.791 54.043 54.840 -0.011 0.000 0.807 72 L CB 1.432 43.484 42.059 -0.011 0.000 1.231 72 L HN 0.027 nan 8.230 nan 0.000 0.438 73 K N 1.492 121.883 120.400 -0.015 0.000 2.139 73 K HA 0.234 4.554 4.320 -0.000 0.000 0.243 73 K C 0.743 177.326 176.600 -0.028 0.000 0.983 73 K CA -0.686 55.589 56.287 -0.020 0.000 0.890 73 K CB 1.514 34.004 32.500 -0.016 0.000 1.090 73 K HN 0.501 nan 8.250 nan 0.000 0.445 74 K N 0.299 120.675 120.400 -0.041 0.000 2.103 74 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 74 K C 0.882 177.460 176.600 -0.037 0.000 1.048 74 K CA 1.692 57.944 56.287 -0.059 0.000 0.930 74 K CB -0.043 32.412 32.500 -0.075 0.000 0.716 74 K HN 0.363 nan 8.250 nan 0.000 0.444 75 E N 1.306 121.492 120.200 -0.023 0.000 2.333 75 E HA -0.119 4.231 4.350 -0.000 0.000 0.198 75 E C 1.028 177.626 176.600 -0.002 0.000 1.007 75 E CA 1.086 57.480 56.400 -0.010 0.000 0.845 75 E CB -0.054 29.642 29.700 -0.007 0.000 0.766 75 E HN 0.371 nan 8.360 nan 0.000 0.507 76 D N -0.242 120.154 120.400 -0.005 0.000 2.349 76 D HA -0.013 4.627 4.640 -0.000 0.000 0.224 76 D C 0.118 176.424 176.300 0.010 0.000 1.029 76 D CA 0.381 54.381 54.000 0.001 0.000 0.879 76 D CB 0.342 41.140 40.800 -0.003 0.000 0.906 76 D HN 0.133 nan 8.370 nan 0.000 0.528 77 I N 1.175 121.751 120.570 0.010 0.000 2.392 77 I HA 0.099 4.269 4.170 -0.000 0.000 0.295 77 I C 0.972 177.118 176.117 0.049 0.000 0.985 77 I CA -0.388 60.929 61.300 0.029 0.000 1.221 77 I CB 1.873 39.884 38.000 0.018 0.000 1.366 77 I HN -0.307 nan 8.210 nan 0.000 0.467 78 D N 3.771 124.211 120.400 0.067 0.000 2.240 78 D HA 0.149 4.789 4.640 -0.000 0.000 0.206 78 D C 0.238 176.606 176.300 0.113 0.000 0.963 78 D CA 1.242 55.289 54.000 0.079 0.000 0.863 78 D CB 0.877 41.722 40.800 0.075 0.000 0.973 78 D HN 0.333 nan 8.370 nan 0.000 0.501 79 I N -0.553 120.102 120.570 0.143 0.000 2.752 79 I HA 0.336 4.506 4.170 -0.000 0.000 0.295 79 I C -2.050 174.248 176.117 0.301 0.000 1.219 79 I CA -1.012 60.405 61.300 0.194 0.000 1.030 79 I CB 2.441 40.526 38.000 0.142 0.000 1.259 79 I HN -0.322 nan 8.210 nan 0.000 0.423 80 F N 8.128 128.180 119.950 0.171 0.000 2.477 80 F HA 0.738 5.266 4.527 0.001 0.000 0.335 80 F C -1.941 174.043 175.800 0.307 0.000 1.130 80 F CA -1.199 56.938 58.000 0.228 0.000 0.948 80 F CB 1.260 40.402 39.000 0.235 0.000 1.154 80 F HN 0.177 nan 8.300 nan 0.000 0.439 81 L N 5.935 127.171 121.223 0.022 0.000 2.325 81 L HA 0.885 5.225 4.340 -0.000 0.000 0.281 81 L C -0.531 176.184 176.870 -0.259 0.000 1.004 81 L CA -0.371 54.394 54.840 -0.126 0.000 0.823 81 L CB 1.290 43.346 42.059 -0.004 0.000 1.236 81 L HN 0.795 nan 8.230 nan 0.000 0.415 82 A N 2.015 124.675 122.820 -0.267 0.000 2.601 82 A HA 0.980 5.300 4.320 -0.000 0.000 0.291 82 A C -0.730 176.838 177.584 -0.027 0.000 1.075 82 A CA -0.011 51.922 52.037 -0.173 0.000 0.671 82 A CB 1.697 20.418 19.000 -0.465 0.000 1.277 82 A HN 0.805 nan 8.150 nan 0.000 0.417 83 G N -0.020 108.785 108.800 0.008 0.000 2.646 83 G HA2 0.555 4.515 3.960 -0.000 0.000 0.291 83 G HA3 0.555 4.515 3.960 -0.000 0.000 0.291 83 G C -2.057 172.840 174.900 -0.006 0.000 1.445 83 G CA -0.665 44.439 45.100 0.006 0.000 0.814 83 G HN 0.583 nan 8.290 nan 0.000 0.495 84 D N 0.184 120.559 120.400 -0.042 0.000 2.341 84 D HA 0.272 4.912 4.640 -0.000 0.000 0.245 84 D C 1.576 177.817 176.300 -0.099 0.000 1.106 84 D CA -0.410 53.559 54.000 -0.051 0.000 0.905 84 D CB 2.079 42.843 40.800 -0.061 0.000 1.202 84 D HN 0.188 nan 8.370 nan 0.000 0.426 85 L N 1.036 122.219 121.223 -0.067 0.000 2.240 85 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 85 L C 1.325 178.139 176.870 -0.094 0.000 1.106 85 L CA 0.650 55.447 54.840 -0.072 0.000 0.793 85 L CB -0.046 41.983 42.059 -0.049 0.000 0.927 85 L HN 0.285 nan 8.230 nan 0.000 0.446 86 L N -1.914 119.253 121.223 -0.094 0.000 2.586 86 L HA 0.185 4.525 4.340 -0.000 0.000 0.204 86 L C 0.934 177.735 176.870 -0.116 0.000 1.053 86 L CA 0.775 55.562 54.840 -0.090 0.000 0.856 86 L CB -0.495 41.529 42.059 -0.057 0.000 1.192 86 L HN 0.118 nan 8.230 nan 0.000 0.484 87 N N -0.732 117.905 118.700 -0.104 0.000 2.514 87 N HA 0.186 4.926 4.740 -0.000 0.000 0.299 87 N C -0.179 175.252 175.510 -0.132 0.000 1.292 87 N CA -0.502 52.494 53.050 -0.090 0.000 0.963 87 N CB 0.274 38.734 38.487 -0.046 0.000 1.124 87 N HN 0.090 nan 8.380 nan 0.000 0.580 88 Q N 0.601 120.362 119.800 -0.065 0.000 2.414 88 Q HA 0.164 4.504 4.340 -0.000 0.000 0.286 88 Q C -0.894 175.100 176.000 -0.010 0.000 0.941 88 Q CA 0.046 55.822 55.803 -0.045 0.000 0.951 88 Q CB -0.827 27.926 28.738 0.025 0.000 1.188 88 Q HN 0.524 nan 8.270 nan 0.000 0.418 89 N N -1.393 117.288 118.700 -0.032 0.000 2.741 89 N HA -0.208 4.532 4.740 -0.000 0.000 0.250 89 N C 0.596 176.152 175.510 0.076 0.000 1.115 89 N CA 0.074 53.144 53.050 0.034 0.000 0.724 89 N CB -1.129 37.407 38.487 0.081 0.000 1.090 89 N HN 0.168 nan 8.380 nan 0.000 0.558 90 V N -0.366 119.577 119.914 0.048 0.000 2.469 90 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 90 V C 2.184 178.321 176.094 0.072 0.000 1.064 90 V CA 2.477 64.810 62.300 0.056 0.000 1.066 90 V CB -0.360 31.476 31.823 0.022 0.000 0.667 90 V HN 0.476 nan 8.190 nan 0.000 0.461 91 T N -0.326 114.269 114.554 0.069 0.000 2.925 91 T HA 0.112 4.462 4.350 -0.000 0.000 0.245 91 T C 2.110 176.910 174.700 0.166 0.000 1.025 91 T CA 1.044 63.197 62.100 0.089 0.000 1.149 91 T CB -0.287 68.619 68.868 0.064 0.000 0.866 91 T HN 0.503 nan 8.240 nan 0.000 0.437 92 A N 2.885 125.793 122.820 0.147 0.000 1.917 92 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 92 A C 2.161 179.797 177.584 0.087 0.000 1.182 92 A CA 1.790 53.923 52.037 0.160 0.000 0.633 92 A CB -0.743 18.368 19.000 0.184 0.000 0.819 92 A HN 0.406 nan 8.150 nan 0.000 0.448 93 N N -1.567 117.218 118.700 0.141 0.000 2.188 93 N HA -0.160 4.579 4.740 -0.000 0.000 0.184 93 N C 1.581 177.136 175.510 0.075 0.000 1.018 93 N CA 1.687 54.794 53.050 0.094 0.000 0.858 93 N CB -0.678 37.924 38.487 0.191 0.000 0.989 93 N HN 0.711 nan 8.380 nan 0.000 0.426 94 Y N 1.871 122.197 120.300 0.043 0.000 2.145 94 Y HA -0.142 4.408 4.550 -0.000 0.000 0.286 94 Y C 2.208 178.199 175.900 0.153 0.000 1.145 94 Y CA 1.210 59.365 58.100 0.091 0.000 1.148 94 Y CB -0.366 38.159 38.460 0.109 0.000 0.981 94 Y HN -0.202 nan 8.280 nan 0.000 0.507 95 V N 0.581 120.687 119.914 0.320 0.000 2.407 95 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 95 V C 2.674 178.780 176.094 0.020 0.000 1.055 95 V CA 1.716 64.135 62.300 0.197 0.000 1.049 95 V CB -1.556 30.403 31.823 0.226 0.000 0.662 95 V HN 0.581 nan 8.190 nan 0.000 0.455 96 A N 0.223 123.012 122.820 -0.050 0.000 1.933 96 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 96 A C 2.411 179.883 177.584 -0.186 0.000 1.175 96 A CA 2.049 53.955 52.037 -0.218 0.000 0.628 96 A CB -0.574 17.840 19.000 -0.977 0.000 0.814 96 A HN 0.520 nan 8.150 nan 0.000 0.444 97 R N -1.188 119.196 120.500 -0.192 0.000 2.081 97 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 97 R C 1.949 178.061 176.300 -0.312 0.000 1.131 97 R CA 2.055 58.007 56.100 -0.246 0.000 0.960 97 R CB -0.444 29.659 30.300 -0.329 0.000 0.856 97 R HN 0.680 nan 8.270 nan 0.000 0.436 98 H N -0.134 118.790 119.070 -0.243 0.000 2.395 98 H HA -0.008 4.548 4.556 -0.000 0.000 0.299 98 H C 1.894 177.126 175.328 -0.160 0.000 1.070 98 H CA 1.681 57.602 56.048 -0.211 0.000 1.356 98 H CB 0.091 29.709 29.762 -0.241 0.000 1.401 98 H HN 0.157 nan 8.280 nan 0.000 0.524 99 L N 0.031 121.206 121.223 -0.080 0.000 2.240 99 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 99 L C 0.881 177.692 176.870 -0.099 0.000 1.106 99 L CA 0.715 55.474 54.840 -0.135 0.000 0.793 99 L CB -0.053 41.823 42.059 -0.304 0.000 0.927 99 L HN 0.219 nan 8.230 nan 0.000 0.446 100 K N -0.376 119.973 120.400 -0.084 0.000 3.274 100 K HA -0.197 4.123 4.320 -0.000 0.000 0.300 100 K C -0.024 176.576 176.600 0.000 0.000 1.230 100 K CA 0.578 56.840 56.287 -0.041 0.000 0.884 100 K CB -1.688 30.788 32.500 -0.039 0.000 1.242 100 K HN 0.281 nan 8.250 nan 0.000 0.467 101 I N 1.604 122.177 120.570 0.005 0.000 2.519 101 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 101 I C -1.837 174.388 176.117 0.181 0.000 1.047 101 I CA -2.325 59.019 61.300 0.072 0.000 1.381 101 I CB 0.540 38.573 38.000 0.056 0.000 1.417 101 I HN -0.206 nan 8.210 nan 0.000 0.540 102 P HA -0.066 nan 4.420 nan 0.000 0.264 102 P C -0.977 176.522 177.300 0.332 0.000 1.183 102 P CA 0.345 63.566 63.100 0.200 0.000 0.763 102 P CB 0.191 31.974 31.700 0.139 0.000 0.807 103 F N 4.470 124.488 119.950 0.113 0.000 2.518 103 F HA 0.463 4.990 4.527 0.000 0.000 0.323 103 F C -1.286 174.533 175.800 0.032 0.000 1.129 103 F CA -1.182 56.882 58.000 0.107 0.000 0.920 103 F CB 0.922 40.004 39.000 0.137 0.000 1.160 103 F HN 0.048 nan 8.300 nan 0.000 0.440 104 L N 7.000 127.979 121.223 -0.407 0.000 2.294 104 L HA 0.345 4.685 4.340 -0.000 0.000 0.283 104 L C -0.581 175.759 176.870 -0.883 0.000 1.015 104 L CA -0.726 53.816 54.840 -0.498 0.000 0.831 104 L CB 1.317 43.249 42.059 -0.213 0.000 1.217 104 L HN 0.652 nan 8.230 nan 0.000 0.420 105 C N 6.053 124.786 119.300 -0.946 0.000 2.303 105 C HA 0.523 4.983 4.460 -0.000 0.000 0.341 105 C C 0.324 175.136 174.990 -0.297 0.000 1.244 105 C CA -0.559 57.978 59.018 -0.801 0.000 1.765 105 C CB -0.735 26.645 27.740 -0.601 0.000 2.379 105 C HN 0.650 nan 8.230 nan 0.000 0.530 106 L N 5.227 126.343 121.223 -0.177 0.000 2.352 106 L HA 0.525 4.865 4.340 -0.000 0.000 0.269 106 L C -0.078 176.817 176.870 0.041 0.000 1.034 106 L CA -0.713 54.102 54.840 -0.041 0.000 0.806 106 L CB 0.981 43.020 42.059 -0.034 0.000 1.244 106 L HN 0.551 nan 8.230 nan 0.000 0.447 107 F N 0.556 120.493 119.950 -0.022 0.000 2.427 107 F HA 0.423 4.950 4.527 0.000 0.000 0.352 107 F C 0.867 176.677 175.800 0.017 0.000 1.100 107 F CA -0.534 57.467 58.000 0.001 0.000 1.191 107 F CB 1.089 40.092 39.000 0.006 0.000 1.128 107 F HN 0.396 nan 8.300 nan 0.000 0.533 108 G N 5.115 113.425 108.800 -0.817 0.000 2.389 108 G HA2 0.501 4.461 3.960 -0.000 0.000 0.287 108 G HA3 0.501 4.461 3.960 -0.000 0.000 0.287 108 G C -0.822 173.801 174.900 -0.460 0.000 1.126 108 G CA 0.231 45.010 45.100 -0.536 0.000 1.073 108 G HN 0.984 nan 8.290 nan 0.000 0.429 109 A N 1.849 124.599 122.820 -0.117 0.000 2.569 109 A HA 0.534 4.854 4.320 -0.000 0.000 0.290 109 A C 0.866 178.453 177.584 0.005 0.000 1.136 109 A CA -0.486 51.556 52.037 0.009 0.000 0.710 109 A CB 0.646 19.736 19.000 0.151 0.000 1.303 109 A HN 0.681 nan 8.150 nan 0.000 0.413 110 C N 0.591 119.896 119.300 0.008 0.000 2.449 110 C HA 0.003 4.463 4.460 -0.000 0.000 0.283 110 C C 2.667 177.668 174.990 0.019 0.000 1.453 110 C CA 1.483 60.500 59.018 -0.002 0.000 1.779 110 C CB -1.623 26.110 27.740 -0.011 0.000 1.779 110 C HN 0.947 nan 8.230 nan 0.000 0.546 111 S N -0.197 115.535 115.700 0.053 0.000 2.562 111 S HA -0.084 4.386 4.470 -0.000 0.000 0.221 111 S C 1.366 176.062 174.600 0.161 0.000 0.975 111 S CA 1.237 59.497 58.200 0.101 0.000 0.918 111 S CB -0.703 62.556 63.200 0.099 0.000 0.772 111 S HN 0.576 nan 8.310 nan 0.000 0.531 112 T N 3.140 117.758 114.554 0.106 0.000 2.833 112 T HA -0.050 4.300 4.350 -0.000 0.000 0.269 112 T C 1.380 176.132 174.700 0.087 0.000 1.054 112 T CA 1.117 63.270 62.100 0.088 0.000 1.135 112 T CB -0.650 68.242 68.868 0.039 0.000 0.869 112 T HN 0.820 nan 8.240 nan 0.000 0.466 116 S N 1.087 116.820 115.700 0.056 0.000 2.383 116 S HA -0.049 4.421 4.470 -0.000 0.000 0.227 116 S C 1.964 176.640 174.600 0.126 0.000 1.026 116 S CA 1.151 59.400 58.200 0.080 0.000 0.981 116 S CB -0.403 62.853 63.200 0.093 0.000 0.818 116 S HN 0.372 nan 8.310 nan 0.000 0.472 117 I N 2.115 122.790 120.570 0.175 0.000 2.286 117 I HA -0.071 4.099 4.170 -0.000 0.000 0.245 117 I C 3.072 179.284 176.117 0.159 0.000 1.104 117 I CA 0.938 62.358 61.300 0.200 0.000 1.397 117 I CB -0.652 37.539 38.000 0.319 0.000 1.072 117 I HN 0.419 nan 8.210 nan 0.000 0.417 118 A N 1.307 124.225 122.820 0.163 0.000 1.883 118 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 118 A C 2.283 180.121 177.584 0.422 0.000 1.186 118 A CA 1.614 53.809 52.037 0.264 0.000 0.624 118 A CB -0.839 18.197 19.000 0.060 0.000 0.822 118 A HN 0.360 nan 8.150 nan 0.000 0.444 119 I N -0.364 120.379 120.570 0.289 0.000 2.179 119 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 119 I C 2.703 178.899 176.117 0.132 0.000 1.088 119 I CA 1.407 62.862 61.300 0.257 0.000 1.357 119 I CB -0.357 37.723 38.000 0.133 0.000 1.051 119 I HN 0.225 nan 8.210 nan 0.000 0.409 120 S N 0.377 116.137 115.700 0.099 0.000 2.370 120 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 120 S C 2.221 176.812 174.600 -0.015 0.000 1.033 120 S CA 1.822 60.056 58.200 0.058 0.000 1.011 120 S CB -0.228 63.020 63.200 0.081 0.000 0.852 120 S HN 0.397 nan 8.310 nan 0.000 0.457 121 S N 1.510 117.162 115.700 -0.081 0.000 2.368 121 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 121 S C 2.278 176.644 174.600 -0.391 0.000 1.029 121 S CA 0.934 58.884 58.200 -0.417 0.000 0.988 121 S CB -0.501 62.212 63.200 -0.812 0.000 0.838 121 S HN 0.615 nan 8.310 nan 0.000 0.462 122 A N 1.476 124.269 122.820 -0.045 0.000 1.902 122 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 122 A C 2.106 179.688 177.584 -0.002 0.000 1.181 122 A CA 1.109 53.147 52.037 0.002 0.000 0.623 122 A CB -0.696 18.145 19.000 -0.266 0.000 0.818 122 A HN 0.449 nan 8.150 nan 0.000 0.443 123 L N -0.841 120.390 121.223 0.014 0.000 2.056 123 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 123 L C 2.478 179.440 176.870 0.154 0.000 1.078 123 L CA 1.169 56.079 54.840 0.117 0.000 0.749 123 L CB -0.496 41.602 42.059 0.065 0.000 0.901 123 L HN 0.362 nan 8.230 nan 0.000 0.433 124 I N -0.058 120.535 120.570 0.039 0.000 2.252 124 I HA -0.285 3.884 4.170 -0.000 0.000 0.245 124 I C 2.086 178.200 176.117 -0.006 0.000 1.102 124 I CA 1.451 62.758 61.300 0.011 0.000 1.385 124 I CB -0.218 37.759 38.000 -0.038 0.000 1.064 124 I HN 0.234 nan 8.210 nan 0.000 0.414 125 D N 0.568 120.948 120.400 -0.034 0.000 2.219 125 D HA -0.102 4.538 4.640 -0.000 0.000 0.205 125 D C 2.047 178.368 176.300 0.035 0.000 0.970 125 D CA 1.151 55.155 54.000 0.007 0.000 0.851 125 D CB -0.018 40.829 40.800 0.077 0.000 0.943 125 D HN 0.272 nan 8.370 nan 0.000 0.488 126 G N -1.472 107.376 108.800 0.081 0.000 2.985 126 G HA2 0.261 4.221 3.960 -0.000 0.000 0.209 126 G HA3 0.261 4.221 3.960 -0.000 0.000 0.209 126 G C 1.138 175.913 174.900 -0.209 0.000 1.165 126 G CA 0.267 45.418 45.100 0.085 0.000 0.776 126 G HN 0.478 nan 8.290 nan 0.000 0.541 127 G N -0.663 108.038 108.800 -0.164 0.000 2.136 127 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.242 127 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.242 127 G C 0.659 175.321 174.900 -0.396 0.000 0.989 127 G CA 0.385 45.313 45.100 -0.287 0.000 0.682 127 G HN 0.387 nan 8.290 nan 0.000 0.522 128 F N 0.725 120.664 119.950 -0.018 0.000 2.746 128 F HA 0.635 5.162 4.527 -0.000 0.000 0.297 128 F C 1.446 177.246 175.800 0.000 0.000 1.113 128 F CA 0.736 58.730 58.000 -0.011 0.000 1.367 128 F CB 0.659 39.649 39.000 -0.017 0.000 1.111 128 F HN 0.544 nan 8.300 nan 0.000 0.590 129 A N -0.349 122.553 122.820 0.137 0.000 2.574 129 A HA 0.522 4.842 4.320 -0.000 0.000 0.297 129 A C 0.311 177.926 177.584 0.052 0.000 1.062 129 A CA -0.722 51.372 52.037 0.094 0.000 0.686 129 A CB 1.414 20.477 19.000 0.106 0.000 1.285 129 A HN 0.095 nan 8.150 nan 0.000 0.403 130 K N 0.282 120.707 120.400 0.042 0.000 2.099 130 K HA 0.140 4.460 4.320 -0.000 0.000 0.203 130 K C 0.282 176.904 176.600 0.037 0.000 1.047 130 K CA 0.814 57.119 56.287 0.030 0.000 0.963 130 K CB 0.188 32.701 32.500 0.022 0.000 0.759 130 K HN 0.617 nan 8.250 nan 0.000 0.451 131 R N 0.008 120.535 120.500 0.045 0.000 2.686 131 R HA 0.540 4.880 4.340 -0.000 0.000 0.283 131 R C -1.417 174.925 176.300 0.069 0.000 0.978 131 R CA -0.561 55.569 56.100 0.049 0.000 0.897 131 R CB 2.233 32.557 30.300 0.040 0.000 1.192 131 R HN 0.066 nan 8.270 nan 0.000 0.457 132 A N 2.459 125.325 122.820 0.077 0.000 2.374 132 A HA 0.666 4.986 4.320 -0.000 0.000 0.317 132 A C -1.537 176.128 177.584 0.134 0.000 1.094 132 A CA -0.642 51.464 52.037 0.114 0.000 0.765 132 A CB 1.479 20.542 19.000 0.106 0.000 1.268 132 A HN 0.509 nan 8.150 nan 0.000 0.438 133 L N 1.654 123.004 121.223 0.211 0.000 2.333 133 L HA 0.824 5.164 4.340 -0.000 0.000 0.280 133 L C -0.067 177.048 176.870 0.408 0.000 1.004 133 L CA -0.130 54.866 54.840 0.260 0.000 0.820 133 L CB 1.397 43.579 42.059 0.204 0.000 1.247 133 L HN 0.964 nan 8.230 nan 0.000 0.416 134 A N 4.294 127.302 122.820 0.314 0.000 2.355 134 A HA 1.006 5.326 4.320 -0.000 0.000 0.317 134 A C -0.976 176.810 177.584 0.337 0.000 1.094 134 A CA 0.070 52.281 52.037 0.289 0.000 0.764 134 A CB 1.422 20.558 19.000 0.227 0.000 1.230 134 A HN 1.279 nan 8.150 nan 0.000 0.448 135 A N 1.282 124.287 122.820 0.309 0.000 2.574 135 A HA 0.939 5.259 4.320 -0.000 0.000 0.297 135 A C -0.364 177.338 177.584 0.196 0.000 1.062 135 A CA 0.086 52.314 52.037 0.318 0.000 0.686 135 A CB 1.359 20.624 19.000 0.441 0.000 1.285 135 A HN 2.109 nan 8.150 nan 0.000 0.403 136 T N -1.384 113.273 114.554 0.171 0.000 2.864 136 T HA 0.901 5.251 4.350 -0.000 0.000 0.299 136 T C -0.340 174.403 174.700 0.073 0.000 1.166 136 T CA 0.019 62.175 62.100 0.093 0.000 1.007 136 T CB 1.454 70.353 68.868 0.051 0.000 1.219 136 T HN 2.171 nan 8.240 nan 0.000 0.506 137 S N -0.005 115.718 115.700 0.039 0.000 2.607 137 S HA 0.912 5.382 4.470 -0.000 0.000 0.273 137 S C -0.863 173.734 174.600 -0.005 0.000 1.148 137 S CA -0.429 57.784 58.200 0.022 0.000 0.833 137 S CB 1.511 64.741 63.200 0.050 0.000 1.130 137 S HN 1.972 nan 8.310 nan 0.000 0.470 138 S N 0.481 116.170 115.700 -0.018 0.000 2.570 138 S HA 0.703 5.173 4.470 -0.000 0.000 0.270 138 S C -1.751 172.846 174.600 -0.004 0.000 1.149 138 S CA -0.712 57.477 58.200 -0.018 0.000 0.837 138 S CB 1.713 64.885 63.200 -0.045 0.000 1.124 138 S HN 1.099 nan 8.310 nan 0.000 0.465 139 H N 1.619 120.628 119.070 -0.101 0.000 3.018 139 H HA 0.422 4.978 4.556 -0.000 0.000 0.334 139 H C 0.541 175.747 175.328 -0.203 0.000 0.983 139 H CA -0.557 55.405 56.048 -0.143 0.000 1.363 139 H CB 1.785 31.467 29.762 -0.133 0.000 1.668 139 H HN 0.877 nan 8.280 nan 0.000 0.513 140 N N 3.152 121.826 118.700 -0.044 0.000 2.192 140 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 140 N C 1.427 176.842 175.510 -0.158 0.000 1.013 140 N CA 1.426 54.420 53.050 -0.093 0.000 0.863 140 N CB 0.221 38.619 38.487 -0.148 0.000 0.990 140 N HN 0.657 nan 8.380 nan 0.000 0.430 141 A N -0.292 122.401 122.820 -0.211 0.000 2.070 141 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 141 A C 1.833 179.043 177.584 -0.624 0.000 1.159 141 A CA 1.956 53.522 52.037 -0.785 0.000 0.656 141 A CB -0.436 17.302 19.000 -2.103 0.000 0.800 141 A HN 0.596 nan 8.150 nan 0.000 0.453 142 T N -4.943 109.387 114.554 -0.372 0.000 3.091 142 T HA 0.535 4.884 4.350 -0.000 0.000 0.277 142 T C 1.365 175.992 174.700 -0.123 0.000 0.996 142 T CA 0.615 62.582 62.100 -0.221 0.000 0.897 142 T CB 0.329 69.096 68.868 -0.168 0.000 1.109 142 T HN 0.413 nan 8.240 nan 0.000 0.534 143 A N 1.393 124.143 122.820 -0.115 0.000 2.121 143 A HA 0.237 4.557 4.320 -0.000 0.000 0.218 143 A C 2.334 179.880 177.584 -0.064 0.000 1.154 143 A CA 1.515 53.506 52.037 -0.076 0.000 0.679 143 A CB -1.054 17.903 19.000 -0.071 0.000 0.795 143 A HN 0.723 nan 8.150 nan 0.000 0.458 144 E N -0.478 119.677 120.200 -0.075 0.000 2.208 144 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 144 E C 1.736 178.315 176.600 -0.035 0.000 0.988 144 E CA 1.257 57.626 56.400 -0.053 0.000 0.828 144 E CB -1.233 28.432 29.700 -0.058 0.000 0.763 144 E HN 0.849 nan 8.360 nan 0.000 0.478 145 R N 1.422 121.901 120.500 -0.035 0.000 5.015 145 R HA 0.178 4.518 4.340 -0.000 0.000 0.181 145 R C 0.351 176.646 176.300 -0.008 0.000 2.160 145 R CA 0.611 56.701 56.100 -0.018 0.000 1.752 145 R CB -1.398 28.892 30.300 -0.017 0.000 1.324 145 R HN 0.659 nan 8.270 nan 0.000 0.820 146 Q N -0.334 119.462 119.800 -0.006 0.000 2.878 146 Q HA 0.515 4.855 4.340 -0.000 0.000 0.232 146 Q C -0.463 175.539 176.000 0.004 0.000 0.893 146 Q CA 0.101 55.908 55.803 0.006 0.000 0.742 146 Q CB -0.015 28.727 28.738 0.006 0.000 1.354 146 Q HN 1.012 nan 8.270 nan 0.000 0.466 165 V N 2.964 122.891 119.914 0.022 0.000 2.872 165 V HA 0.254 4.374 4.120 -0.000 0.000 0.307 165 V C 0.822 176.859 176.094 -0.095 0.000 1.072 165 V CA 0.436 62.739 62.300 0.004 0.000 1.148 165 V CB 1.232 33.007 31.823 -0.080 0.000 0.954 165 V HN 0.986 nan 8.190 nan 0.000 0.490 166 T N 4.118 118.582 114.554 -0.149 0.000 2.801 166 T HA 0.682 5.032 4.350 -0.000 0.000 0.306 166 T C 0.271 174.819 174.700 -0.253 0.000 1.020 166 T CA 0.387 62.315 62.100 -0.287 0.000 0.948 166 T CB 0.722 69.325 68.868 -0.441 0.000 0.962 166 T HN 1.211 nan 8.240 nan 0.000 0.465 167 G N 1.440 110.118 108.800 -0.203 0.000 2.320 167 G HA2 0.533 4.493 3.960 -0.000 0.000 0.296 167 G HA3 0.533 4.493 3.960 -0.000 0.000 0.296 167 G C -1.556 173.288 174.900 -0.093 0.000 1.306 167 G CA -0.532 44.466 45.100 -0.170 0.000 0.836 167 G HN 0.660 nan 8.290 nan 0.000 0.517 168 S N -1.614 114.051 115.700 -0.058 0.000 2.533 168 S HA 0.793 5.263 4.470 -0.000 0.000 0.271 168 S C -0.314 174.323 174.600 0.061 0.000 1.143 168 S CA 0.451 58.659 58.200 0.014 0.000 0.891 168 S CB 1.448 64.686 63.200 0.064 0.000 1.105 168 S HN 2.092 nan 8.310 nan 0.000 0.468 169 G N 1.341 110.211 108.800 0.117 0.000 2.542 169 G HA2 0.819 4.779 3.960 -0.000 0.000 0.311 169 G HA3 0.819 4.779 3.960 -0.000 0.000 0.311 169 G C -0.896 174.300 174.900 0.494 0.000 1.298 169 G CA -0.304 44.986 45.100 0.318 0.000 0.973 169 G HN 1.141 nan 8.290 nan 0.000 0.487 170 A N 0.492 123.583 122.820 0.452 0.000 2.475 170 A HA 0.901 5.221 4.320 -0.000 0.000 0.301 170 A C -0.542 177.030 177.584 -0.019 0.000 1.059 170 A CA -0.567 51.634 52.037 0.273 0.000 0.710 170 A CB 1.938 21.058 19.000 0.199 0.000 1.288 170 A HN 2.050 nan 8.150 nan 0.000 0.408 171 V N -0.890 118.992 119.914 -0.053 0.000 2.925 171 V HA 0.857 4.977 4.120 -0.000 0.000 0.311 171 V C -0.742 175.351 176.094 -0.002 0.000 1.104 171 V CA -0.836 61.364 62.300 -0.167 0.000 0.954 171 V CB 1.343 32.986 31.823 -0.300 0.000 1.022 171 V HN 0.735 nan 8.190 nan 0.000 0.427 172 V N 4.603 124.512 119.914 -0.008 0.000 2.398 172 V HA 0.596 4.716 4.120 -0.000 0.000 0.286 172 V C -0.177 175.934 176.094 0.029 0.000 1.026 172 V CA -0.339 61.976 62.300 0.026 0.000 0.868 172 V CB 1.339 33.171 31.823 0.014 0.000 0.982 172 V HN 0.795 nan 8.190 nan 0.000 0.443 173 L N 4.557 125.809 121.223 0.049 0.000 2.354 173 L HA 0.947 5.286 4.340 -0.000 0.000 0.269 173 L C -0.059 176.842 176.870 0.052 0.000 1.005 173 L CA -0.294 54.576 54.840 0.051 0.000 0.819 173 L CB 2.229 44.313 42.059 0.042 0.000 1.311 173 L HN 0.826 nan 8.230 nan 0.000 0.423 174 S N 0.152 115.896 115.700 0.073 0.000 2.683 174 S HA 0.239 4.709 4.470 -0.000 0.000 0.269 174 S C -0.424 174.256 174.600 0.134 0.000 1.165 174 S CA -0.826 57.419 58.200 0.075 0.000 0.840 174 S CB 1.674 64.911 63.200 0.061 0.000 1.169 174 S HN 0.639 nan 8.310 nan 0.000 0.490 175 Q N 0.107 119.981 119.800 0.123 0.000 2.360 175 Q HA 0.154 4.494 4.340 -0.000 0.000 0.202 175 Q C 0.435 176.599 176.000 0.272 0.000 0.915 175 Q CA 0.091 56.006 55.803 0.187 0.000 0.943 175 Q CB 0.165 28.960 28.738 0.096 0.000 1.064 175 Q HN 0.661 nan 8.270 nan 0.000 0.511 176 Q N 2.233 122.125 119.800 0.154 0.000 2.286 176 Q HA 0.171 4.511 4.340 -0.000 0.000 0.257 176 Q C -2.389 173.461 176.000 -0.250 0.000 0.941 176 Q CA -2.227 53.574 55.803 -0.003 0.000 0.912 176 Q CB 0.773 29.495 28.738 -0.025 0.000 1.192 176 Q HN -0.131 nan 8.270 nan 0.000 0.410 177 P HA -0.029 nan 4.420 nan 0.000 0.261 177 P C -0.713 176.061 177.300 -0.877 0.000 1.173 177 P CA 0.478 62.808 63.100 -1.283 0.000 0.760 177 P CB 0.543 31.855 31.700 -0.648 0.000 0.783 178 G N 1.531 109.715 108.800 -1.026 0.000 2.798 178 G HA2 0.481 4.441 3.960 -0.000 0.000 0.286 178 G HA3 0.481 4.441 3.960 -0.000 0.000 0.286 178 G C 0.919 175.735 174.900 -0.140 0.000 1.389 178 G CA -0.341 44.568 45.100 -0.319 0.000 0.894 178 G HN 0.439 nan 8.290 nan 0.000 0.488 179 G N -1.190 107.572 108.800 -0.062 0.000 2.509 179 G HA2 0.180 4.140 3.960 -0.000 0.000 0.218 179 G HA3 0.180 4.140 3.960 -0.000 0.000 0.218 179 G C 0.479 175.397 174.900 0.031 0.000 1.124 179 G CA 0.538 45.626 45.100 -0.020 0.000 0.776 179 G HN 0.456 nan 8.290 nan 0.000 0.547 180 I N -0.013 120.590 120.570 0.056 0.000 2.533 180 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 180 I C -0.797 175.421 176.117 0.169 0.000 1.056 180 I CA -0.846 60.479 61.300 0.042 0.000 1.057 180 I CB 2.510 40.369 38.000 -0.235 0.000 1.240 180 I HN -0.131 nan 8.210 nan 0.000 0.423 181 K N 6.045 126.514 120.400 0.114 0.000 2.118 181 K HA 0.694 5.014 4.320 -0.000 0.000 0.254 181 K C -0.926 175.660 176.600 -0.024 0.000 0.961 181 K CA -0.688 55.549 56.287 -0.083 0.000 0.876 181 K CB 2.288 34.682 32.500 -0.176 0.000 1.077 181 K HN 0.432 nan 8.250 nan 0.000 0.440 182 I N 1.883 122.390 120.570 -0.105 0.000 2.339 182 I HA 0.085 4.255 4.170 -0.000 0.000 0.290 182 I C 1.073 177.224 176.117 0.057 0.000 0.994 182 I CA -0.262 60.999 61.300 -0.064 0.000 1.191 182 I CB 1.727 39.659 38.000 -0.114 0.000 1.343 182 I HN 0.852 nan 8.210 nan 0.000 0.458 183 T N 0.006 114.625 114.554 0.109 0.000 3.000 183 T HA 0.216 4.566 4.350 -0.000 0.000 0.248 183 T C 0.504 175.295 174.700 0.152 0.000 1.034 183 T CA 0.163 62.351 62.100 0.147 0.000 1.060 183 T CB 0.251 69.156 68.868 0.060 0.000 0.983 183 T HN 0.609 nan 8.240 nan 0.000 0.482 184 S N -0.151 115.635 115.700 0.143 0.000 2.611 184 S HA 0.802 5.272 4.470 -0.000 0.000 0.268 184 S C -1.616 173.037 174.600 0.089 0.000 1.156 184 S CA -0.612 57.549 58.200 -0.065 0.000 0.817 184 S CB 1.425 64.622 63.200 -0.005 0.000 1.122 184 S HN 1.038 nan 8.310 nan 0.000 0.466 185 A N 0.595 123.409 122.820 -0.010 0.000 2.515 185 A HA 0.853 5.173 4.320 -0.000 0.000 0.298 185 A C -0.726 176.785 177.584 -0.122 0.000 1.059 185 A CA -0.753 51.300 52.037 0.027 0.000 0.698 185 A CB 1.802 20.914 19.000 0.187 0.000 1.289 185 A HN 0.892 nan 8.150 nan 0.000 0.404 186 T N 1.528 116.015 114.554 -0.111 0.000 2.809 186 T HA 0.488 4.838 4.350 -0.000 0.000 0.284 186 T C -0.472 174.115 174.700 -0.188 0.000 0.992 186 T CA -0.281 61.731 62.100 -0.146 0.000 0.957 186 T CB 1.150 70.046 68.868 0.047 0.000 0.942 186 T HN 0.526 nan 8.240 nan 0.000 0.439 187 V N 3.464 123.177 119.914 -0.336 0.000 2.488 187 V HA 0.543 4.663 4.120 -0.000 0.000 0.277 187 V C 1.126 177.232 176.094 0.020 0.000 1.046 187 V CA -0.402 61.811 62.300 -0.145 0.000 0.986 187 V CB 1.178 32.774 31.823 -0.378 0.000 0.989 187 V HN 1.002 nan 8.190 nan 0.000 0.475 188 G N 4.737 113.623 108.800 0.142 0.000 2.504 188 G HA2 0.573 4.533 3.960 -0.000 0.000 0.288 188 G HA3 0.573 4.533 3.960 -0.000 0.000 0.288 188 G C -0.221 174.649 174.900 -0.050 0.000 1.182 188 G CA -0.787 44.257 45.100 -0.092 0.000 0.894 188 G HN 0.853 nan 8.290 nan 0.000 0.521 189 R N -0.606 119.855 120.500 -0.064 0.000 2.720 189 R HA 0.623 4.963 4.340 -0.000 0.000 0.272 189 R C -0.906 175.357 176.300 -0.061 0.000 0.991 189 R CA -0.841 55.236 56.100 -0.038 0.000 1.010 189 R CB 1.434 31.719 30.300 -0.026 0.000 1.141 189 R HN 0.218 nan 8.270 nan 0.000 0.494 190 V N 2.981 122.869 119.914 -0.044 0.000 2.572 190 V HA 0.127 4.247 4.120 -0.000 0.000 0.291 190 V C 0.295 176.362 176.094 -0.045 0.000 1.039 190 V CA 0.068 62.338 62.300 -0.049 0.000 1.055 190 V CB 0.684 32.484 31.823 -0.037 0.000 0.969 190 V HN 0.553 nan 8.190 nan 0.000 0.482 191 I N 4.290 124.831 120.570 -0.048 0.000 2.466 191 I HA 0.493 4.662 4.170 -0.000 0.000 0.289 191 I C -0.695 175.402 176.117 -0.035 0.000 1.026 191 I CA -0.409 60.867 61.300 -0.041 0.000 1.078 191 I CB 1.804 39.776 38.000 -0.046 0.000 1.249 191 I HN 0.619 nan 8.210 nan 0.000 0.429 192 D N 6.911 127.294 120.400 -0.028 0.000 2.479 192 D HA 0.329 4.969 4.640 -0.000 0.000 0.246 192 D C -0.116 176.172 176.300 -0.021 0.000 1.336 192 D CA -0.307 53.679 54.000 -0.024 0.000 0.967 192 D CB 1.364 42.151 40.800 -0.023 0.000 1.275 192 D HN 0.405 nan 8.370 nan 0.000 0.577 193 L N 2.540 123.751 121.223 -0.020 0.000 2.640 193 L HA 0.401 4.741 4.340 -0.000 0.000 0.230 193 L C 1.579 178.440 176.870 -0.015 0.000 1.123 193 L CA 0.513 55.342 54.840 -0.018 0.000 0.900 193 L CB 0.307 42.355 42.059 -0.019 0.000 1.146 193 L HN 0.712 nan 8.230 nan 0.000 0.484 194 G N 0.293 109.085 108.800 -0.015 0.000 2.699 194 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.198 194 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.198 194 G C 0.184 175.078 174.900 -0.011 0.000 1.033 194 G CA -0.622 44.471 45.100 -0.012 0.000 0.728 194 G HN 0.088 nan 8.290 nan 0.000 0.484 195 I N 2.853 123.416 120.570 -0.011 0.000 2.989 195 I HA 0.224 4.394 4.170 -0.000 0.000 0.311 195 I C 1.855 177.967 176.117 -0.008 0.000 1.221 195 I CA 1.961 63.255 61.300 -0.010 0.000 1.449 195 I CB 1.018 39.012 38.000 -0.010 0.000 1.325 195 I HN 0.448 nan 8.210 nan 0.000 0.557 196 T N -0.549 114.001 114.554 -0.007 0.000 2.975 196 T HA 0.129 4.479 4.350 -0.000 0.000 0.261 196 T C 0.514 175.211 174.700 -0.004 0.000 0.984 196 T CA -0.347 61.750 62.100 -0.005 0.000 0.911 196 T CB -0.134 68.731 68.868 -0.005 0.000 1.127 196 T HN 0.480 nan 8.240 nan 0.000 0.514 197 D N 3.278 123.675 120.400 -0.005 0.000 2.349 197 D HA 0.139 4.779 4.640 -0.000 0.000 0.266 197 D C 1.544 177.841 176.300 -0.005 0.000 1.293 197 D CA 0.269 54.266 54.000 -0.005 0.000 0.926 197 D CB 1.015 41.812 40.800 -0.006 0.000 1.090 197 D HN 0.397 nan 8.370 nan 0.000 0.502 198 S N 2.654 118.352 115.700 -0.004 0.000 2.493 198 S HA -0.240 4.230 4.470 -0.000 0.000 0.243 198 S C 1.426 176.023 174.600 -0.006 0.000 0.991 198 S CA 0.757 58.955 58.200 -0.003 0.000 0.957 198 S CB -0.061 63.137 63.200 -0.003 0.000 0.756 198 S HN 0.677 nan 8.310 nan 0.000 0.521 199 Q N 0.273 120.069 119.800 -0.007 0.000 2.281 199 Q HA 0.173 4.513 4.340 -0.000 0.000 0.215 199 Q C -0.070 175.925 176.000 -0.007 0.000 0.867 199 Q CA -0.115 55.683 55.803 -0.008 0.000 0.940 199 Q CB 0.334 29.067 28.738 -0.010 0.000 1.111 199 Q HN 0.507 nan 8.270 nan 0.000 0.513 203 S N 1.135 116.828 115.700 -0.011 0.000 2.447 203 S HA 0.409 4.879 4.470 -0.000 0.000 0.233 203 S C 1.519 176.109 174.600 -0.017 0.000 1.006 203 S CA 0.968 59.159 58.200 -0.014 0.000 0.957 203 S CB -0.104 63.088 63.200 -0.012 0.000 0.773 203 S HN 0.945 nan 8.310 nan 0.000 0.507 207 P HA 0.004 nan 4.420 nan 0.000 0.218 207 P C 1.647 178.917 177.300 -0.050 0.000 1.149 207 P CA 2.229 65.302 63.100 -0.044 0.000 0.817 207 P CB -0.020 31.658 31.700 -0.036 0.000 0.785 208 A N 0.157 122.944 122.820 -0.055 0.000 1.872 208 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 208 A C 2.328 179.866 177.584 -0.077 0.000 1.187 208 A CA 1.792 53.787 52.037 -0.070 0.000 0.614 208 A CB -1.546 17.407 19.000 -0.079 0.000 0.826 208 A HN 0.175 nan 8.150 nan 0.000 0.442 209 A N -0.057 122.721 122.820 -0.070 0.000 1.933 209 A HA 0.144 4.464 4.320 -0.000 0.000 0.218 209 A C 2.458 179.999 177.584 -0.072 0.000 1.175 209 A CA 2.084 54.079 52.037 -0.070 0.000 0.628 209 A CB -0.907 18.059 19.000 -0.057 0.000 0.814 209 A HN 1.010 nan 8.150 nan 0.000 0.444 210 A N -0.227 122.552 122.820 -0.069 0.000 1.898 210 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 210 A C 1.827 179.380 177.584 -0.052 0.000 1.181 210 A CA 2.021 54.019 52.037 -0.065 0.000 0.620 210 A CB -0.659 18.304 19.000 -0.061 0.000 0.819 210 A HN 0.573 nan 8.150 nan 0.000 0.442 211 D N -1.285 119.084 120.400 -0.051 0.000 2.117 211 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 211 D C 1.922 178.198 176.300 -0.041 0.000 0.982 211 D CA 1.880 55.855 54.000 -0.043 0.000 0.828 211 D CB -0.010 40.763 40.800 -0.046 0.000 0.967 211 D HN 0.339 nan 8.370 nan 0.000 0.464 212 T N -0.192 114.329 114.554 -0.055 0.000 2.777 212 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 212 T C 2.013 176.697 174.700 -0.028 0.000 1.040 212 T CA 0.819 62.889 62.100 -0.051 0.000 1.141 212 T CB -0.204 68.613 68.868 -0.084 0.000 0.868 212 T HN 0.175 nan 8.240 nan 0.000 0.444 213 I N 0.937 121.478 120.570 -0.047 0.000 2.179 213 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 213 I C 2.605 178.727 176.117 0.008 0.000 1.088 213 I CA 1.279 62.553 61.300 -0.043 0.000 1.357 213 I CB -0.296 37.660 38.000 -0.073 0.000 1.051 213 I HN 0.186 nan 8.210 nan 0.000 0.409 214 K N 0.693 121.089 120.400 -0.008 0.000 2.032 214 K HA -0.297 4.023 4.320 -0.000 0.000 0.209 214 K C 2.256 178.863 176.600 0.012 0.000 1.048 214 K CA 1.820 58.107 56.287 0.000 0.000 0.927 214 K CB -0.084 32.408 32.500 -0.013 0.000 0.712 214 K HN 0.087 nan 8.250 nan 0.000 0.441 215 Q N 0.043 119.849 119.800 0.010 0.000 2.119 215 Q HA -0.192 4.148 4.340 -0.000 0.000 0.201 215 Q C 1.881 177.892 176.000 0.018 0.000 0.972 215 Q CA 2.057 57.864 55.803 0.005 0.000 0.847 215 Q CB -0.319 28.415 28.738 -0.006 0.000 0.903 215 Q HN 0.583 nan 8.270 nan 0.000 0.433 216 H N -0.605 118.435 119.070 -0.049 0.000 2.290 216 H HA -0.085 4.471 4.556 -0.000 0.000 0.298 216 H C 1.650 176.973 175.328 -0.008 0.000 1.087 216 H CA 2.127 58.149 56.048 -0.044 0.000 1.291 216 H CB -0.193 29.527 29.762 -0.070 0.000 1.369 216 H HN 0.273 nan 8.280 nan 0.000 0.492 217 L N 0.059 121.306 121.223 0.041 0.000 2.017 217 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 217 L C 2.688 179.541 176.870 -0.028 0.000 1.073 217 L CA 1.891 56.745 54.840 0.024 0.000 0.745 217 L CB -0.601 41.506 42.059 0.080 0.000 0.894 217 L HN 0.480 nan 8.230 nan 0.000 0.432 218 E N 0.416 120.604 120.200 -0.019 0.000 2.058 218 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 218 E C 1.736 178.308 176.600 -0.047 0.000 0.997 218 E CA 1.788 58.174 56.400 -0.024 0.000 0.801 218 E CB 0.071 29.762 29.700 -0.016 0.000 0.746 218 E HN 0.393 nan 8.360 nan 0.000 0.450 219 D N 0.341 120.699 120.400 -0.072 0.000 2.123 219 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 219 D C 1.783 178.022 176.300 -0.103 0.000 0.992 219 D CA 1.063 55.012 54.000 -0.084 0.000 0.833 219 D CB -0.097 40.642 40.800 -0.101 0.000 0.954 219 D HN 0.295 nan 8.370 nan 0.000 0.455 220 L N -0.623 120.507 121.223 -0.156 0.000 2.592 220 L HA 0.223 4.563 4.340 -0.000 0.000 0.227 220 L C 1.184 178.012 176.870 -0.070 0.000 1.127 220 L CA 0.151 54.912 54.840 -0.132 0.000 0.884 220 L CB -0.127 41.809 42.059 -0.206 0.000 1.065 220 L HN 0.070 nan 8.230 nan 0.000 0.457 221 G N 1.471 110.242 108.800 -0.049 0.000 2.249 221 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.273 221 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.273 221 G C 0.293 175.191 174.900 -0.003 0.000 1.036 221 G CA 0.320 45.407 45.100 -0.022 0.000 0.824 221 G HN 0.414 nan 8.290 nan 0.000 0.504 222 R N -0.877 119.634 120.500 0.018 0.000 2.875 222 R HA 0.823 5.163 4.340 -0.000 0.000 0.251 222 R C 0.573 176.937 176.300 0.108 0.000 1.123 222 R CA -0.015 56.127 56.100 0.070 0.000 1.064 222 R CB 1.342 31.729 30.300 0.144 0.000 1.205 222 R HN 0.405 nan 8.270 nan 0.000 0.503 223 T N -3.090 111.548 114.554 0.140 0.000 2.864 223 T HA 0.350 4.700 4.350 -0.000 0.000 0.289 223 T C -2.337 172.497 174.700 0.225 0.000 1.082 223 T CA -1.901 60.282 62.100 0.138 0.000 1.009 223 T CB 1.988 70.905 68.868 0.082 0.000 1.234 223 T HN 0.179 nan 8.240 nan 0.000 0.526 224 P HA 0.023 nan 4.420 nan 0.000 0.223 224 P C 0.610 178.040 177.300 0.217 0.000 1.144 224 P CA 0.802 64.029 63.100 0.212 0.000 0.783 224 P CB -0.052 31.717 31.700 0.115 0.000 0.771 225 D N -1.025 119.460 120.400 0.141 0.000 2.348 225 D HA -0.086 4.553 4.640 -0.000 0.000 0.216 225 D C 1.033 177.368 176.300 0.058 0.000 0.970 225 D CA 0.875 54.929 54.000 0.090 0.000 0.889 225 D CB -0.437 40.396 40.800 0.055 0.000 0.912 225 D HN 0.258 nan 8.370 nan 0.000 0.524 226 D N -0.683 119.750 120.400 0.054 0.000 2.340 226 D HA -0.028 4.612 4.640 -0.000 0.000 0.220 226 D C -0.148 175.925 176.300 -0.379 0.000 1.039 226 D CA 0.253 54.163 54.000 -0.151 0.000 0.866 226 D CB 0.434 41.100 40.800 -0.223 0.000 0.913 226 D HN 0.264 nan 8.370 nan 0.000 0.523 227 Y N 0.306 120.641 120.300 0.058 0.000 2.446 227 Y HA 0.172 4.722 4.550 -0.000 0.000 0.345 227 Y C 1.086 177.018 175.900 0.054 0.000 0.984 227 Y CA -0.992 57.147 58.100 0.065 0.000 1.058 227 Y CB 1.674 40.179 38.460 0.075 0.000 1.220 227 Y HN -0.318 nan 8.280 nan 0.000 0.455 228 D N 1.216 121.726 120.400 0.184 0.000 2.289 228 D HA 0.049 4.689 4.640 -0.000 0.000 0.207 228 D C -0.455 175.919 176.300 0.125 0.000 0.966 228 D CA 1.166 55.238 54.000 0.121 0.000 0.868 228 D CB 0.595 41.448 40.800 0.087 0.000 0.943 228 D HN 0.234 nan 8.370 nan 0.000 0.514 229 L N 0.226 121.549 121.223 0.165 0.000 2.549 229 L HA 0.386 4.726 4.340 -0.000 0.000 0.259 229 L C -1.879 175.051 176.870 0.100 0.000 0.934 229 L CA -0.480 54.424 54.840 0.107 0.000 0.865 229 L CB 2.162 44.261 42.059 0.066 0.000 1.352 229 L HN -0.244 nan 8.230 nan 0.000 0.410 230 I N 5.418 126.019 120.570 0.051 0.000 2.390 230 I HA 0.395 4.565 4.170 -0.000 0.000 0.283 230 I C -1.131 174.998 176.117 0.020 0.000 1.016 230 I CA -0.626 60.679 61.300 0.007 0.000 1.151 230 I CB 1.657 39.657 38.000 -0.000 0.000 1.293 230 I HN 0.418 nan 8.210 nan 0.000 0.458 231 L N 7.847 129.068 121.223 -0.002 0.000 2.296 231 L HA 0.585 4.925 4.340 -0.000 0.000 0.286 231 L C 0.286 177.156 176.870 0.001 0.000 1.023 231 L CA 0.210 55.026 54.840 -0.041 0.000 0.812 231 L CB 1.535 43.578 42.059 -0.027 0.000 1.223 231 L HN 0.647 nan 8.230 nan 0.000 0.421 232 T N 1.366 115.926 114.554 0.011 0.000 2.952 232 T HA 0.880 5.230 4.350 -0.000 0.000 0.286 232 T C 0.027 174.731 174.700 0.006 0.000 1.024 232 T CA -0.506 61.630 62.100 0.059 0.000 1.029 232 T CB 1.665 70.638 68.868 0.175 0.000 1.094 232 T HN 0.828 nan 8.240 nan 0.000 0.515 233 G N -0.039 108.761 108.800 -0.000 0.000 2.461 233 G HA2 0.559 4.519 3.960 -0.000 0.000 0.323 233 G HA3 0.559 4.519 3.960 -0.000 0.000 0.323 233 G C -0.665 174.228 174.900 -0.011 0.000 1.229 233 G CA -0.873 44.212 45.100 -0.025 0.000 0.941 233 G HN 0.716 nan 8.290 nan 0.000 0.477 234 D N 0.374 120.766 120.400 -0.014 0.000 3.077 234 D HA -0.176 4.464 4.640 -0.000 0.000 0.212 234 D C 1.579 177.883 176.300 0.008 0.000 1.125 234 D CA 0.874 54.871 54.000 -0.005 0.000 0.970 234 D CB -1.207 39.585 40.800 -0.013 0.000 1.110 234 D HN 0.393 nan 8.370 nan 0.000 0.419 235 L N -0.889 120.347 121.223 0.022 0.000 2.202 235 L HA 0.037 4.377 4.340 -0.000 0.000 0.205 235 L C 1.672 178.562 176.870 0.033 0.000 1.083 235 L CA 0.976 55.834 54.840 0.029 0.000 0.790 235 L CB -0.296 41.795 42.059 0.052 0.000 0.942 235 L HN 0.242 nan 8.230 nan 0.000 0.452 236 S N -0.925 114.799 115.700 0.039 0.000 3.245 236 S HA -0.265 4.205 4.470 -0.000 0.000 0.631 236 S C 1.228 175.855 174.600 0.045 0.000 2.821 236 S CA 0.654 58.877 58.200 0.039 0.000 3.266 236 S CB -1.375 61.847 63.200 0.036 0.000 0.314 236 S HN 0.510 nan 8.310 nan 0.000 1.621 237 G N -0.018 108.804 108.800 0.037 0.000 2.402 237 G HA2 0.009 3.969 3.960 -0.000 0.000 0.216 237 G HA3 0.009 3.969 3.960 -0.000 0.000 0.216 237 G C 1.508 176.424 174.900 0.027 0.000 1.162 237 G CA 1.339 46.459 45.100 0.034 0.000 0.777 237 G HN 0.770 nan 8.290 nan 0.000 0.539 238 V N 1.355 121.280 119.914 0.019 0.000 2.323 238 V HA 0.014 4.134 4.120 -0.000 0.000 0.244 238 V C 3.100 179.199 176.094 0.008 0.000 1.041 238 V CA 1.951 64.257 62.300 0.011 0.000 1.025 238 V CB -1.003 30.823 31.823 0.005 0.000 0.656 238 V HN 0.408 nan 8.190 nan 0.000 0.451 239 G N -0.606 108.200 108.800 0.011 0.000 2.421 239 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 239 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 239 G C 1.813 176.711 174.900 -0.003 0.000 1.143 239 G CA 1.053 46.154 45.100 0.002 0.000 0.784 239 G HN 0.486 nan 8.290 nan 0.000 0.541 240 S N 1.770 117.489 115.700 0.032 0.000 2.353 240 S HA -0.094 4.376 4.470 -0.000 0.000 0.222 240 S C 0.158 174.739 174.600 -0.032 0.000 1.035 240 S CA 1.682 59.908 58.200 0.044 0.000 1.025 240 S CB -0.901 62.415 63.200 0.194 0.000 0.902 240 S HN 0.305 nan 8.310 nan 0.000 0.440 241 P HA -0.015 nan 4.420 nan 0.000 0.216 241 P C 1.242 178.519 177.300 -0.038 0.000 1.150 241 P CA 0.920 64.011 63.100 -0.015 0.000 0.837 241 P CB -0.147 31.554 31.700 0.001 0.000 0.786 242 I N -1.422 119.126 120.570 -0.037 0.000 2.252 242 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 242 I C 2.256 178.334 176.117 -0.066 0.000 1.102 242 I CA 0.966 62.241 61.300 -0.042 0.000 1.385 242 I CB -0.680 37.300 38.000 -0.032 0.000 1.064 242 I HN -0.057 nan 8.210 nan 0.000 0.414 243 L N 1.208 122.373 121.223 -0.096 0.000 2.017 243 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 243 L C 2.416 179.193 176.870 -0.154 0.000 1.073 243 L CA 1.938 56.694 54.840 -0.139 0.000 0.745 243 L CB -0.603 41.328 42.059 -0.213 0.000 0.894 243 L HN 0.048 nan 8.230 nan 0.000 0.432 244 K N -0.426 119.871 120.400 -0.172 0.000 2.063 244 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 244 K C 1.812 178.368 176.600 -0.073 0.000 1.048 244 K CA 1.689 57.898 56.287 -0.130 0.000 0.928 244 K CB -0.330 32.113 32.500 -0.095 0.000 0.713 244 K HN 0.400 nan 8.250 nan 0.000 0.442 245 D N 0.978 121.344 120.400 -0.058 0.000 2.097 245 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 245 D C 1.939 178.216 176.300 -0.039 0.000 0.989 245 D CA 0.970 54.947 54.000 -0.038 0.000 0.827 245 D CB -0.237 40.545 40.800 -0.030 0.000 0.966 245 D HN 0.099 nan 8.370 nan 0.000 0.456 246 L N 0.188 121.383 121.223 -0.047 0.000 2.083 246 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 246 L C 2.498 179.343 176.870 -0.042 0.000 1.083 246 L CA 0.645 55.460 54.840 -0.042 0.000 0.752 246 L CB -0.308 41.722 42.059 -0.048 0.000 0.899 246 L HN 0.063 nan 8.230 nan 0.000 0.433 247 L N -0.527 120.664 121.223 -0.052 0.000 2.093 247 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 247 L C 2.603 179.456 176.870 -0.029 0.000 1.085 247 L CA 1.214 56.027 54.840 -0.044 0.000 0.755 247 L CB -0.384 41.641 42.059 -0.058 0.000 0.904 247 L HN 0.200 nan 8.230 nan 0.000 0.435 248 K N 0.117 120.501 120.400 -0.028 0.000 2.103 248 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 248 K C 1.918 178.509 176.600 -0.014 0.000 1.048 248 K CA 1.381 57.658 56.287 -0.017 0.000 0.930 248 K CB -0.105 32.385 32.500 -0.015 0.000 0.716 248 K HN 0.354 nan 8.250 nan 0.000 0.444 249 E N 0.604 120.794 120.200 -0.017 0.000 2.204 249 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 249 E C 1.130 177.723 176.600 -0.013 0.000 0.990 249 E CA 0.758 57.149 56.400 -0.014 0.000 0.821 249 E CB 0.153 29.843 29.700 -0.017 0.000 0.750 249 E HN 0.253 nan 8.360 nan 0.000 0.477 250 E N -0.439 119.752 120.200 -0.014 0.000 2.465 250 E HA 0.059 4.409 4.350 -0.000 0.000 0.191 250 E C 0.816 177.412 176.600 -0.007 0.000 1.053 250 E CA 0.379 56.772 56.400 -0.011 0.000 0.869 250 E CB 0.735 30.427 29.700 -0.014 0.000 0.977 250 E HN 0.328 nan 8.360 nan 0.000 0.483 251 G N 1.917 110.714 108.800 -0.005 0.000 2.198 251 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 251 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 251 G C 0.159 175.061 174.900 0.003 0.000 1.042 251 G CA 0.135 45.235 45.100 -0.001 0.000 0.791 251 G HN 0.288 nan 8.290 nan 0.000 0.502 252 I N 0.732 121.301 120.570 -0.000 0.000 2.382 252 I HA 0.269 4.439 4.170 -0.000 0.000 0.285 252 I C -0.308 175.810 176.117 0.002 0.000 1.007 252 I CA -0.700 60.603 61.300 0.004 0.000 1.142 252 I CB 1.391 39.391 38.000 -0.000 0.000 1.289 252 I HN 0.001 nan 8.210 nan 0.000 0.453 253 N N 5.974 124.681 118.700 0.013 0.000 2.527 253 N HA 0.128 4.868 4.740 -0.000 0.000 0.236 253 N C 0.992 176.517 175.510 0.026 0.000 0.999 253 N CA -0.091 52.968 53.050 0.014 0.000 0.935 253 N CB 2.290 40.787 38.487 0.017 0.000 1.132 253 N HN 0.529 nan 8.380 nan 0.000 0.511 254 V N 0.862 120.788 119.914 0.021 0.000 3.041 254 V HA 0.172 4.292 4.120 -0.000 0.000 0.260 254 V C 1.436 177.566 176.094 0.060 0.000 1.105 254 V CA 0.956 63.283 62.300 0.044 0.000 1.125 254 V CB -1.082 30.764 31.823 0.038 0.000 0.730 254 V HN 0.712 nan 8.190 nan 0.000 0.479 255 G N 1.886 110.713 108.800 0.045 0.000 2.634 255 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.309 255 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.309 255 G C 0.952 175.890 174.900 0.063 0.000 1.265 255 G CA 1.952 47.080 45.100 0.047 0.000 0.998 255 G HN 1.421 nan 8.290 nan 0.000 0.551 256 T N -1.773 112.816 114.554 0.057 0.000 3.129 256 T HA 0.326 4.676 4.350 -0.000 0.000 0.251 256 T C 1.798 176.536 174.700 0.064 0.000 1.117 256 T CA 1.529 63.663 62.100 0.058 0.000 1.034 256 T CB 0.278 69.172 68.868 0.043 0.000 0.968 256 T HN 0.437 nan 8.240 nan 0.000 0.526 257 K N 1.194 121.643 120.400 0.080 0.000 2.365 257 K HA 0.060 4.380 4.320 -0.000 0.000 0.199 257 K C 0.833 177.491 176.600 0.097 0.000 1.045 257 K CA 0.221 56.559 56.287 0.086 0.000 0.962 257 K CB -0.323 32.237 32.500 0.099 0.000 0.759 257 K HN 0.691 nan 8.250 nan 0.000 0.469 258 H N 0.601 119.681 119.070 0.016 0.000 2.473 258 H HA 0.286 4.842 4.556 0.000 0.000 0.327 258 H C -0.887 174.446 175.328 0.008 0.000 1.105 258 H CA -0.284 55.767 56.048 0.005 0.000 1.280 258 H CB 0.848 30.608 29.762 -0.004 0.000 1.450 258 H HN -0.011 nan 8.280 nan 0.000 0.492 259 N N 2.984 121.232 118.700 -0.753 0.000 2.525 259 N HA 0.156 4.896 4.740 -0.000 0.000 0.270 259 N C -1.831 173.261 175.510 -0.696 0.000 1.321 259 N CA -0.597 52.086 53.050 -0.612 0.000 0.797 259 N CB 2.667 41.016 38.487 -0.229 0.000 1.529 259 N HN 0.772 nan 8.380 nan 0.000 0.491 260 D N -0.208 119.985 120.400 -0.345 0.000 2.498 260 D HA 0.375 5.015 4.640 -0.000 0.000 0.247 260 D C 0.791 177.035 176.300 -0.093 0.000 1.070 260 D CA -0.592 53.314 54.000 -0.156 0.000 0.842 260 D CB 1.261 42.047 40.800 -0.023 0.000 1.361 260 D HN 0.465 nan 8.370 nan 0.000 0.484 261 C N 2.351 121.604 119.300 -0.077 0.000 2.413 261 C HA 0.018 4.478 4.460 -0.000 0.000 0.277 261 C C 2.634 177.571 174.990 -0.088 0.000 1.265 261 C CA 1.012 59.982 59.018 -0.081 0.000 1.752 261 C CB -1.103 26.581 27.740 -0.094 0.000 1.998 261 C HN 0.862 nan 8.230 nan 0.000 0.489 262 G N 0.138 108.902 108.800 -0.060 0.000 2.501 262 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.220 262 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.220 262 G C 0.717 175.607 174.900 -0.017 0.000 1.114 262 G CA 0.570 45.647 45.100 -0.037 0.000 0.757 262 G HN 0.503 nan 8.290 nan 0.000 0.559 266 Y N 1.900 122.201 120.300 0.002 0.000 2.509 266 Y HA 0.727 5.276 4.550 -0.000 0.000 0.341 266 Y C 0.986 176.884 175.900 -0.003 0.000 1.038 266 Y CA -0.284 57.817 58.100 0.001 0.000 1.089 266 Y CB 0.810 39.264 38.460 -0.009 0.000 1.241 266 Y HN 0.054 nan 8.280 nan 0.000 0.468 267 T N 2.139 116.802 114.554 0.181 0.000 2.732 267 T HA 0.514 4.864 4.350 -0.000 0.000 0.287 267 T C -1.511 173.233 174.700 0.074 0.000 0.993 267 T CA -1.343 60.812 62.100 0.091 0.000 0.966 267 T CB -0.462 68.445 68.868 0.065 0.000 1.047 267 T HN 0.405 nan 8.240 nan 0.000 0.527 279 C N 0.878 120.182 119.300 0.007 0.000 2.442 279 C HA 0.740 5.200 4.460 -0.000 0.000 0.362 279 C C 1.347 176.327 174.990 -0.017 0.000 1.242 279 C CA -0.508 58.517 59.018 0.012 0.000 1.741 279 C CB -0.178 27.604 27.740 0.070 0.000 2.378 279 C HN 1.025 nan 8.230 nan 0.000 0.549 280 A N 3.688 126.488 122.820 -0.034 0.000 3.017 280 A HA 0.305 4.625 4.320 -0.000 0.000 0.283 280 A C 1.204 178.735 177.584 -0.088 0.000 1.892 280 A CA 0.295 52.299 52.037 -0.056 0.000 1.469 280 A CB -1.142 17.825 19.000 -0.055 0.000 0.999 280 A HN 1.730 nan 8.150 nan 0.000 0.605 281 C N -0.596 118.644 119.300 -0.100 0.000 3.336 281 C HA 0.242 4.702 4.460 -0.000 0.000 0.291 281 C C 2.233 177.121 174.990 -0.170 0.000 1.363 281 C CA 0.473 59.404 59.018 -0.145 0.000 1.737 281 C CB -1.113 26.531 27.740 -0.160 0.000 2.274 281 C HN 0.819 nan 8.230 nan 0.000 0.663 282 S N 2.592 118.198 115.700 -0.156 0.000 2.383 282 S HA -0.063 4.407 4.470 -0.000 0.000 0.229 282 S C 2.033 176.433 174.600 -0.333 0.000 1.030 282 S CA 1.604 59.694 58.200 -0.182 0.000 1.002 282 S CB -0.703 62.428 63.200 -0.114 0.000 0.829 282 S HN 0.979 nan 8.310 nan 0.000 0.467 283 A N 2.252 124.817 122.820 -0.424 0.000 1.854 283 A HA 0.100 4.420 4.320 -0.000 0.000 0.214 283 A C 2.586 179.621 177.584 -0.916 0.000 1.192 283 A CA 1.693 53.202 52.037 -0.881 0.000 0.611 283 A CB -1.278 17.318 19.000 -0.674 0.000 0.832 283 A HN 1.020 nan 8.150 nan 0.000 0.442 284 V N -2.234 117.425 119.914 -0.425 0.000 2.515 284 V HA -0.138 3.982 4.120 -0.000 0.000 0.250 284 V C 2.143 178.233 176.094 -0.007 0.000 1.058 284 V CA 2.058 64.261 62.300 -0.162 0.000 1.064 284 V CB -1.225 30.508 31.823 -0.150 0.000 0.675 284 V HN 0.186 nan 8.190 nan 0.000 0.461 285 V N 1.041 120.893 119.914 -0.102 0.000 2.379 285 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 285 V C 2.810 178.804 176.094 -0.166 0.000 1.044 285 V CA 2.596 64.861 62.300 -0.058 0.000 1.036 285 V CB -1.156 30.623 31.823 -0.072 0.000 0.664 285 V HN 0.625 nan 8.190 nan 0.000 0.453 286 T N 0.586 114.933 114.554 -0.345 0.000 2.708 286 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 286 T C 1.719 175.994 174.700 -0.708 0.000 1.037 286 T CA 1.706 63.509 62.100 -0.495 0.000 1.146 286 T CB -0.335 68.199 68.868 -0.557 0.000 0.865 286 T HN 0.314 nan 8.240 nan 0.000 0.435 287 F N 1.510 121.019 119.950 -0.735 0.000 2.128 287 F HA 0.275 4.802 4.527 -0.000 0.000 0.295 287 F C 2.703 178.331 175.800 -0.287 0.000 1.100 287 F CA -0.033 57.526 58.000 -0.734 0.000 1.260 287 F CB -1.532 37.290 39.000 -0.296 0.000 1.009 287 F HN 0.157 nan 8.300 nan 0.000 0.476 288 A N -1.645 121.199 122.820 0.039 0.000 1.970 288 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 288 A C 2.140 179.682 177.584 -0.069 0.000 1.170 288 A CA 1.698 53.722 52.037 -0.020 0.000 0.645 288 A CB -0.762 18.160 19.000 -0.129 0.000 0.816 288 A HN 0.551 nan 8.150 nan 0.000 0.447 289 H N -1.736 117.220 119.070 -0.190 0.000 2.338 289 H HA 0.142 4.698 4.556 -0.000 0.000 0.291 289 H C 1.781 177.057 175.328 -0.086 0.000 0.989 289 H CA 0.387 56.333 56.048 -0.171 0.000 1.281 289 H CB 0.306 29.946 29.762 -0.203 0.000 1.484 289 H HN 0.227 nan 8.280 nan 0.000 0.576 290 I N 1.453 121.862 120.570 -0.268 0.000 2.208 290 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 290 I C 2.256 178.380 176.117 0.012 0.000 1.097 290 I CA 1.040 62.193 61.300 -0.245 0.000 1.363 290 I CB -1.209 36.679 38.000 -0.186 0.000 1.051 290 I HN 0.254 nan 8.210 nan 0.000 0.413 291 F N 1.705 121.586 119.950 -0.115 0.000 2.171 291 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 291 F C 2.486 178.249 175.800 -0.063 0.000 1.090 291 F CA 0.971 58.918 58.000 -0.087 0.000 1.293 291 F CB -1.094 37.866 39.000 -0.067 0.000 1.013 291 F HN 0.154 nan 8.300 nan 0.000 0.486 292 K N -0.084 120.391 120.400 0.125 0.000 2.057 292 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 292 K C 1.924 178.536 176.600 0.019 0.000 1.049 292 K CA 1.217 57.538 56.287 0.056 0.000 0.931 292 K CB -0.136 32.385 32.500 0.034 0.000 0.714 292 K HN 0.113 nan 8.250 nan 0.000 0.440 293 E N 0.909 121.086 120.200 -0.038 0.000 2.077 293 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 293 E C 2.069 178.669 176.600 -0.000 0.000 0.989 293 E CA 1.081 57.451 56.400 -0.050 0.000 0.800 293 E CB -0.197 29.413 29.700 -0.151 0.000 0.746 293 E HN 0.364 nan 8.360 nan 0.000 0.452 294 I N 1.068 121.655 120.570 0.029 0.000 2.202 294 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 294 I C 2.296 178.433 176.117 0.034 0.000 1.091 294 I CA 1.100 62.429 61.300 0.048 0.000 1.368 294 I CB -0.248 37.801 38.000 0.081 0.000 1.058 294 I HN 0.055 nan 8.210 nan 0.000 0.410 295 E N 0.883 121.101 120.200 0.029 0.000 2.153 295 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 295 E C 2.117 178.727 176.600 0.017 0.000 0.988 295 E CA 1.156 57.566 56.400 0.017 0.000 0.811 295 E CB -0.133 29.574 29.700 0.012 0.000 0.746 295 E HN 0.497 nan 8.360 nan 0.000 0.466 296 A N 0.255 123.086 122.820 0.019 0.000 2.235 296 A HA 0.169 4.489 4.320 -0.000 0.000 0.208 296 A C 1.737 179.332 177.584 0.017 0.000 1.172 296 A CA 0.880 52.927 52.037 0.017 0.000 0.786 296 A CB -0.376 18.635 19.000 0.018 0.000 0.804 296 A HN 0.340 nan 8.150 nan 0.000 0.479 297 G N -0.757 108.054 108.800 0.020 0.000 2.143 297 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.248 297 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.248 297 G C 0.929 175.841 174.900 0.020 0.000 0.991 297 G CA 0.617 45.730 45.100 0.021 0.000 0.689 297 G HN 0.569 nan 8.290 nan 0.000 0.522 298 R N -1.020 119.490 120.500 0.018 0.000 2.246 298 R HA 0.382 4.722 4.340 -0.000 0.000 0.199 298 R C 0.689 177.000 176.300 0.018 0.000 0.984 298 R CA 0.566 56.675 56.100 0.016 0.000 1.015 298 R CB 0.269 30.576 30.300 0.011 0.000 0.930 298 R HN 0.431 nan 8.270 nan 0.000 0.475 299 L N 0.402 121.639 121.223 0.024 0.000 2.436 299 L HA 0.319 4.659 4.340 -0.000 0.000 0.268 299 L C 0.082 176.984 176.870 0.054 0.000 0.974 299 L CA -0.650 54.213 54.840 0.039 0.000 0.826 299 L CB 2.204 44.285 42.059 0.037 0.000 1.291 299 L HN -0.080 nan 8.230 nan 0.000 0.406 300 N N 1.244 119.979 118.700 0.057 0.000 2.482 300 N HA 0.115 4.854 4.740 -0.000 0.000 0.179 300 N C 0.131 175.688 175.510 0.078 0.000 1.039 300 N CA 0.381 53.465 53.050 0.057 0.000 0.884 300 N CB 0.776 39.284 38.487 0.035 0.000 1.113 300 N HN 0.481 nan 8.380 nan 0.000 0.440 301 R N 1.027 121.582 120.500 0.090 0.000 2.514 301 R HA 0.472 4.812 4.340 -0.000 0.000 0.296 301 R C -1.880 174.567 176.300 0.245 0.000 1.012 301 R CA -0.220 55.958 56.100 0.129 0.000 0.897 301 R CB 1.496 31.797 30.300 0.002 0.000 1.184 301 R HN -0.261 nan 8.270 nan 0.000 0.440 302 V N 5.431 125.537 119.914 0.322 0.000 2.588 302 V HA 0.383 4.503 4.120 -0.000 0.000 0.304 302 V C -0.858 175.442 176.094 0.343 0.000 1.042 302 V CA -0.957 61.543 62.300 0.332 0.000 0.877 302 V CB 1.754 33.740 31.823 0.270 0.000 0.996 302 V HN 0.628 nan 8.190 nan 0.000 0.425 303 L N 6.632 127.957 121.223 0.171 0.000 2.264 303 L HA 0.667 5.007 4.340 -0.000 0.000 0.289 303 L C -0.480 176.396 176.870 0.010 0.000 1.044 303 L CA 0.203 55.006 54.840 -0.062 0.000 0.807 303 L CB 1.398 43.135 42.059 -0.536 0.000 1.192 303 L HN 0.451 nan 8.230 nan 0.000 0.425 304 V N 6.165 126.142 119.914 0.106 0.000 2.384 304 V HA 0.507 4.627 4.120 -0.000 0.000 0.287 304 V C -0.402 175.725 176.094 0.056 0.000 1.020 304 V CA -0.634 61.746 62.300 0.133 0.000 0.850 304 V CB 1.730 33.741 31.823 0.314 0.000 0.987 304 V HN 0.518 nan 8.190 nan 0.000 0.436 305 V N 4.401 124.323 119.914 0.013 0.000 2.376 305 V HA 0.707 4.827 4.120 -0.000 0.000 0.287 305 V C 0.365 176.463 176.094 0.007 0.000 1.015 305 V CA -0.585 61.710 62.300 -0.009 0.000 0.834 305 V CB 1.600 33.394 31.823 -0.048 0.000 1.001 305 V HN 0.953 nan 8.190 nan 0.000 0.428 306 A N 3.788 126.622 122.820 0.024 0.000 2.290 306 A HA 0.796 5.116 4.320 -0.000 0.000 0.310 306 A C 0.233 177.812 177.584 -0.009 0.000 1.202 306 A CA -0.300 51.745 52.037 0.015 0.000 0.837 306 A CB 0.583 19.608 19.000 0.041 0.000 1.139 306 A HN 0.720 nan 8.150 nan 0.000 0.509 307 T N 1.570 116.112 114.554 -0.020 0.000 2.807 307 T HA 0.670 5.020 4.350 -0.000 0.000 0.279 307 T C 0.192 174.878 174.700 -0.023 0.000 0.993 307 T CA -0.131 61.945 62.100 -0.040 0.000 0.970 307 T CB 1.793 70.639 68.868 -0.036 0.000 0.950 307 T HN 1.013 nan 8.240 nan 0.000 0.441 308 G N 0.837 109.622 108.800 -0.026 0.000 2.495 308 G HA2 0.644 4.604 3.960 -0.000 0.000 0.318 308 G HA3 0.644 4.604 3.960 -0.000 0.000 0.318 308 G C -0.914 173.992 174.900 0.010 0.000 1.257 308 G CA -0.948 44.155 45.100 0.005 0.000 0.962 308 G HN 0.940 nan 8.290 nan 0.000 0.483 309 A N 2.234 125.067 122.820 0.022 0.000 2.260 309 A HA 0.590 4.910 4.320 -0.000 0.000 0.312 309 A C 0.204 177.826 177.584 0.064 0.000 1.321 309 A CA -0.528 51.525 52.037 0.026 0.000 0.928 309 A CB 0.075 19.085 19.000 0.016 0.000 1.158 309 A HN 0.665 nan 8.150 nan 0.000 0.542 310 L N 4.650 125.913 121.223 0.068 0.000 2.404 310 L HA 0.342 4.682 4.340 -0.000 0.000 0.277 310 L C -0.475 176.446 176.870 0.085 0.000 1.184 310 L CA -0.241 54.667 54.840 0.114 0.000 1.013 310 L CB -0.949 41.140 42.059 0.050 0.000 1.318 310 L HN 0.715 nan 8.230 nan 0.000 0.435 311 L N 0.907 122.201 121.223 0.119 0.000 2.251 311 L HA 1.034 5.374 4.340 -0.000 0.000 0.244 311 L C -0.153 176.785 176.870 0.114 0.000 1.095 311 L CA -0.848 54.042 54.840 0.083 0.000 0.910 311 L CB 1.575 43.662 42.059 0.046 0.000 1.516 311 L HN 0.300 nan 8.230 nan 0.000 0.429 312 S N -3.478 112.267 115.700 0.075 0.000 2.656 312 S HA 0.593 5.063 4.470 -0.000 0.000 0.265 312 S C -2.708 171.918 174.600 0.043 0.000 1.110 312 S CA -0.406 57.838 58.200 0.073 0.000 0.821 312 S CB 0.766 64.034 63.200 0.114 0.000 1.099 312 S HN 0.452 nan 8.310 nan 0.000 0.471 313 P HA -0.159 nan 4.420 nan 0.000 0.216 313 P C 1.538 178.850 177.300 0.020 0.000 1.167 313 P CA 2.859 65.973 63.100 0.023 0.000 0.914 313 P CB -0.582 31.131 31.700 0.022 0.000 0.793 314 T N -0.145 114.423 114.554 0.023 0.000 2.665 314 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 314 T C 1.730 176.436 174.700 0.011 0.000 1.035 314 T CA 1.395 63.504 62.100 0.016 0.000 1.151 314 T CB -0.905 67.972 68.868 0.016 0.000 0.862 314 T HN -0.045 nan 8.240 nan 0.000 0.438 315 I N 1.262 121.841 120.570 0.014 0.000 2.127 315 I HA -0.134 4.036 4.170 -0.000 0.000 0.241 315 I C 2.407 178.528 176.117 0.007 0.000 1.075 315 I CA 1.339 62.644 61.300 0.009 0.000 1.334 315 I CB -1.239 36.769 38.000 0.013 0.000 1.040 315 I HN 0.229 nan 8.210 nan 0.000 0.405 316 I N 0.247 120.823 120.570 0.010 0.000 2.252 316 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 316 I C 2.526 178.645 176.117 0.004 0.000 1.102 316 I CA 1.131 62.434 61.300 0.006 0.000 1.385 316 I CB -1.459 36.545 38.000 0.007 0.000 1.064 316 I HN 0.295 nan 8.210 nan 0.000 0.414 317 Q N 0.929 120.732 119.800 0.006 0.000 2.297 317 Q HA -0.191 4.149 4.340 -0.000 0.000 0.208 317 Q C 1.829 177.831 176.000 0.003 0.000 0.981 317 Q CA 1.472 57.278 55.803 0.004 0.000 0.876 317 Q CB 0.020 28.762 28.738 0.006 0.000 0.921 317 Q HN 0.546 nan 8.270 nan 0.000 0.446 318 Q N -0.723 119.078 119.800 0.002 0.000 2.247 318 Q HA 0.081 4.421 4.340 -0.000 0.000 0.211 318 Q C -0.525 175.474 176.000 -0.001 0.000 0.861 318 Q CA -0.108 55.695 55.803 0.000 0.000 0.949 318 Q CB 0.918 29.656 28.738 -0.001 0.000 1.115 318 Q HN 0.074 nan 8.270 nan 0.000 0.507 319 K N 0.952 121.351 120.400 -0.001 0.000 3.096 319 K HA -0.180 4.140 4.320 -0.000 0.000 0.266 319 K C -0.885 175.713 176.600 -0.003 0.000 1.043 319 K CA 0.868 57.154 56.287 -0.002 0.000 0.758 319 K CB -1.986 30.513 32.500 -0.002 0.000 1.260 319 K HN 0.489 nan 8.250 nan 0.000 0.481 320 E N 0.519 120.717 120.200 -0.003 0.000 2.283 320 E HA 0.279 4.628 4.350 -0.000 0.000 0.271 320 E C 0.432 177.028 176.600 -0.006 0.000 1.031 320 E CA -0.385 56.012 56.400 -0.005 0.000 0.868 320 E CB 0.911 30.607 29.700 -0.007 0.000 1.094 320 E HN 0.337 nan 8.360 nan 0.000 0.401 321 S N 1.267 116.962 115.700 -0.008 0.000 2.569 321 S HA 0.076 4.546 4.470 -0.000 0.000 0.274 321 S C 0.161 174.756 174.600 -0.008 0.000 1.353 321 S CA -0.214 57.980 58.200 -0.009 0.000 1.023 321 S CB 0.213 63.406 63.200 -0.011 0.000 0.876 321 S HN 0.374 nan 8.310 nan 0.000 0.540 322 I N 2.713 123.278 120.570 -0.008 0.000 2.355 322 I HA 0.373 4.543 4.170 -0.000 0.000 0.288 322 I C -2.358 173.753 176.117 -0.010 0.000 0.999 322 I CA -2.547 58.750 61.300 -0.005 0.000 1.163 322 I CB 1.842 39.841 38.000 -0.001 0.000 1.316 322 I HN 0.495 nan 8.210 nan 0.000 0.454 323 P HA 0.331 nan 4.420 nan 0.000 0.281 323 P C -1.022 176.268 177.300 -0.017 0.000 1.249 323 P CA -0.432 62.656 63.100 -0.020 0.000 0.810 323 P CB 1.050 32.734 31.700 -0.026 0.000 1.008 324 C N 2.098 121.381 119.300 -0.028 0.000 2.994 324 C HA 0.765 5.225 4.460 -0.000 0.000 0.304 324 C C -0.247 174.705 174.990 -0.063 0.000 1.273 324 C CA -0.396 58.602 59.018 -0.034 0.000 1.537 324 C CB 1.523 29.243 27.740 -0.034 0.000 2.001 324 C HN 0.613 nan 8.230 nan 0.000 0.471 325 I N 1.245 121.761 120.570 -0.090 0.000 2.827 325 I HA 0.708 4.878 4.170 -0.000 0.000 0.298 325 I C -1.099 174.868 176.117 -0.251 0.000 1.235 325 I CA -0.145 61.047 61.300 -0.181 0.000 1.021 325 I CB 1.718 39.599 38.000 -0.198 0.000 1.259 325 I HN 0.835 nan 8.210 nan 0.000 0.427 326 A N 5.717 128.337 122.820 -0.333 0.000 2.374 326 A HA 0.756 5.076 4.320 -0.000 0.000 0.305 326 A C -1.613 175.738 177.584 -0.389 0.000 1.053 326 A CA -0.455 51.412 52.037 -0.283 0.000 0.726 326 A CB 0.981 19.894 19.000 -0.146 0.000 1.229 326 A HN 0.747 nan 8.150 nan 0.000 0.431 327 H N 0.840 119.884 119.070 -0.043 0.000 2.524 327 H HA 0.668 5.224 4.556 -0.000 0.000 0.353 327 H C 0.199 175.490 175.328 -0.061 0.000 1.136 327 H CA -0.177 55.832 56.048 -0.065 0.000 1.193 327 H CB 2.176 31.908 29.762 -0.050 0.000 1.558 327 H HN 0.907 nan 8.280 nan 0.000 0.515 328 G N 0.734 109.551 108.800 0.029 0.000 2.482 328 G HA2 0.536 4.496 3.960 -0.000 0.000 0.317 328 G HA3 0.536 4.496 3.960 -0.000 0.000 0.317 328 G C -1.181 173.683 174.900 -0.060 0.000 1.241 328 G CA -0.467 44.601 45.100 -0.054 0.000 0.967 328 G HN 0.415 nan 8.290 nan 0.000 0.482 329 V N 0.947 120.823 119.914 -0.063 0.000 2.760 329 V HA 0.448 4.568 4.120 -0.000 0.000 0.309 329 V C -0.436 175.502 176.094 -0.259 0.000 1.077 329 V CA -0.734 61.472 62.300 -0.157 0.000 0.910 329 V CB 2.100 33.787 31.823 -0.226 0.000 1.008 329 V HN 0.606 nan 8.190 nan 0.000 0.424 330 V N 4.838 124.616 119.914 -0.227 0.000 2.370 330 V HA 0.521 4.641 4.120 -0.000 0.000 0.279 330 V C -0.648 175.309 176.094 -0.229 0.000 1.029 330 V CA -0.274 61.984 62.300 -0.069 0.000 0.870 330 V CB 1.008 32.938 31.823 0.178 0.000 0.984 330 V HN 0.645 nan 8.190 nan 0.000 0.451 331 F N 2.913 122.979 119.950 0.193 0.000 2.480 331 F HA 0.675 5.202 4.527 0.000 0.000 0.329 331 F C 0.539 176.408 175.800 0.114 0.000 1.091 331 F CA -0.553 57.534 58.000 0.146 0.000 0.972 331 F CB 1.623 40.743 39.000 0.201 0.000 1.150 331 F HN 0.439 nan 8.300 nan 0.000 0.467 332 E N 0.791 121.127 120.200 0.226 0.000 2.383 332 E HA 0.341 4.691 4.350 -0.000 0.000 0.275 332 E C -1.170 175.497 176.600 0.110 0.000 0.918 332 E CA -1.357 55.129 56.400 0.143 0.000 0.764 332 E CB 2.644 32.397 29.700 0.087 0.000 1.252 332 E HN 0.477 nan 8.360 nan 0.000 0.449 333 R N 1.181 121.734 120.500 0.088 0.000 2.489 333 R HA 0.319 4.658 4.340 -0.000 0.000 0.287 333 R C -0.130 176.223 176.300 0.087 0.000 1.053 333 R CA 0.103 56.247 56.100 0.073 0.000 1.036 333 R CB 0.468 30.801 30.300 0.055 0.000 0.966 333 R HN 0.613 nan 8.270 nan 0.000 0.432 334 A N 0.000 122.889 122.820 0.115 0.000 2.254 334 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 334 A CA 0.000 52.139 52.037 0.171 0.000 0.836 334 A CB 0.000 19.148 19.000 0.247 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486