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 2df7_1_N DATA FIRST_RESID 11 DATA SEQUENCE IVPFIRSLLM PTTGPASIPD DTLEKHTLRS ETSTYNLTVG DTGSGLIVFF DATA SEQUENCE PGFPGSIVGA HYTLQSNGNY KFDQMLLTAQ NLPASYNYCR LVSRSLTVRS DATA SEQUENCE STLPGGXXXX NGTINAVTFQ GSLSELTDVS YNGLMSATAN INDKIGNVLV DATA SEQUENCE GEGVTVLSLP TSYDLGYVRL GDPIPAIGLD PKMVATCDSS DRPRVYTITA DATA SEQUENCE ADDYQFSSQY QSGGVTITLF SANIDAITSL SIGGELVFHT SVHGLALDAT DATA SEQUENCE IYLIGFDGTT VITRAVASDN GLTTGIDNLM PFNLVIPTNE ITQPITSIKL DATA SEQUENCE EIVTSKSGGQ AGDQMSWSAS GSLAVTIHGG NYPGALRPVT LVAYERVATG DATA SEQUENCE SVVTVAGVSN FELIPNPELA KNLVTEYGRF DPGAMNYTKL ILSERERLGI DATA SEQUENCE KTVWPTREYT DFREYFM 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 176.051 176.117 -0.111 0.000 1.063 11 I CA 0.000 61.199 61.300 -0.168 0.000 1.566 11 I CB 0.000 37.877 38.000 -0.206 0.000 1.214 12 V N 4.828 124.642 119.914 -0.167 0.000 2.681 12 V HA 0.005 4.125 4.120 -0.000 0.000 0.306 12 V C -1.768 174.330 176.094 0.008 0.000 1.077 12 V CA -0.144 62.101 62.300 -0.092 0.000 1.224 12 V CB 0.105 31.856 31.823 -0.119 0.000 0.879 12 V HN 0.739 nan 8.190 nan 0.000 0.494 13 P HA -0.126 nan 4.420 nan 0.000 0.216 13 P C 1.596 178.949 177.300 0.087 0.000 1.153 13 P CA 0.982 64.117 63.100 0.059 0.000 0.848 13 P CB 0.019 31.759 31.700 0.066 0.000 0.787 14 F N 0.420 120.374 119.950 0.007 0.000 2.126 14 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 14 F C 1.933 177.758 175.800 0.043 0.000 1.096 14 F CA 1.382 59.390 58.000 0.012 0.000 1.255 14 F CB -0.797 38.195 39.000 -0.014 0.000 0.997 14 F HN -0.241 nan 8.300 nan 0.000 0.479 15 I N 0.632 121.149 120.570 -0.088 0.000 2.226 15 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 15 I C 2.592 178.634 176.117 -0.124 0.000 1.100 15 I CA 1.522 62.776 61.300 -0.078 0.000 1.374 15 I CB -1.316 36.811 38.000 0.212 0.000 1.057 15 I HN 0.235 nan 8.210 nan 0.000 0.413 16 R N 0.365 120.846 120.500 -0.033 0.000 2.073 16 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 16 R C 2.576 178.774 176.300 -0.170 0.000 1.134 16 R CA 1.992 58.051 56.100 -0.068 0.000 0.952 16 R CB -0.200 30.127 30.300 0.046 0.000 0.850 16 R HN 0.209 nan 8.270 nan 0.000 0.433 17 S N 0.301 115.897 115.700 -0.174 0.000 2.368 17 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 17 S C 1.883 176.336 174.600 -0.246 0.000 1.030 17 S CA 1.180 59.277 58.200 -0.173 0.000 0.999 17 S CB -0.315 62.816 63.200 -0.115 0.000 0.844 17 S HN 0.355 nan 8.310 nan 0.000 0.459 18 L N 1.631 122.589 121.223 -0.441 0.000 1.989 18 L HA 0.057 4.397 4.340 -0.000 0.000 0.211 18 L C 2.004 178.774 176.870 -0.166 0.000 1.071 18 L CA 1.926 56.537 54.840 -0.382 0.000 0.749 18 L CB -0.706 40.987 42.059 -0.610 0.000 0.890 18 L HN 0.409 nan 8.230 nan 0.000 0.431 19 L N -1.508 119.612 121.223 -0.172 0.000 2.418 19 L HA 0.050 4.390 4.340 -0.000 0.000 0.218 19 L C 0.694 177.538 176.870 -0.043 0.000 1.125 19 L CA 0.318 55.123 54.840 -0.059 0.000 0.835 19 L CB -0.115 41.856 42.059 -0.148 0.000 0.953 19 L HN 0.256 nan 8.230 nan 0.000 0.454 20 M N -0.628 118.886 119.600 -0.143 0.000 2.353 20 M HA 0.239 4.719 4.480 -0.000 0.000 0.218 20 M C -2.001 174.260 176.300 -0.066 0.000 1.044 20 M CA -1.301 53.951 55.300 -0.080 0.000 0.615 20 M CB 1.441 33.925 32.600 -0.192 0.000 1.531 20 M HN -0.256 nan 8.290 nan 0.000 0.378 21 P HA -0.186 nan 4.420 nan 0.000 0.217 21 P C 1.430 178.703 177.300 -0.045 0.000 1.148 21 P CA 1.675 64.735 63.100 -0.066 0.000 0.828 21 P CB -0.214 31.436 31.700 -0.083 0.000 0.783 22 T N -4.443 110.094 114.554 -0.028 0.000 3.098 22 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 22 T C 1.426 176.117 174.700 -0.015 0.000 1.145 22 T CA 1.511 63.601 62.100 -0.017 0.000 1.092 22 T CB -1.532 67.332 68.868 -0.006 0.000 0.908 22 T HN 0.231 nan 8.240 nan 0.000 0.526 23 T N -2.014 112.526 114.554 -0.024 0.000 3.081 23 T HA 0.517 4.867 4.350 -0.000 0.000 0.255 23 T C 1.180 175.877 174.700 -0.005 0.000 1.113 23 T CA 0.127 62.217 62.100 -0.017 0.000 1.082 23 T CB -0.304 68.548 68.868 -0.027 0.000 0.939 23 T HN 1.071 nan 8.240 nan 0.000 0.506 24 G N 1.623 110.420 108.800 -0.005 0.000 2.371 24 G HA2 0.260 4.220 3.960 -0.000 0.000 0.663 24 G HA3 0.260 4.220 3.960 -0.000 0.000 0.663 24 G C -3.377 171.532 174.900 0.014 0.000 1.311 24 G CA -0.662 44.446 45.100 0.012 0.000 0.985 24 G HN 0.260 nan 8.290 nan 0.000 0.566 25 P HA 0.730 nan 4.420 nan 0.000 0.281 25 P C -0.326 177.032 177.300 0.096 0.000 1.281 25 P CA 0.383 63.522 63.100 0.065 0.000 0.811 25 P CB 2.024 33.778 31.700 0.090 0.000 1.154 26 A N -0.146 122.763 122.820 0.148 0.000 2.597 26 A HA 0.535 4.855 4.320 -0.000 0.000 0.292 26 A C -0.713 177.013 177.584 0.237 0.000 1.057 26 A CA -0.501 51.651 52.037 0.192 0.000 0.674 26 A CB 0.451 19.582 19.000 0.218 0.000 1.278 26 A HN 0.359 nan 8.150 nan 0.000 0.416 27 S N 0.507 116.334 115.700 0.211 0.000 2.584 27 S HA 0.499 4.969 4.470 -0.000 0.000 0.273 27 S C 0.242 174.813 174.600 -0.050 0.000 1.311 27 S CA -0.289 58.006 58.200 0.157 0.000 1.034 27 S CB 0.300 63.653 63.200 0.256 0.000 0.939 27 S HN 0.467 nan 8.310 nan 0.000 0.513 28 I N 4.676 125.111 120.570 -0.225 0.000 2.533 28 I HA 0.154 4.323 4.170 -0.000 0.000 0.284 28 I C -1.488 174.307 176.117 -0.537 0.000 1.109 28 I CA -1.602 59.288 61.300 -0.684 0.000 1.412 28 I CB 0.515 38.202 38.000 -0.523 0.000 1.396 28 I HN 0.429 nan 8.210 nan 0.000 0.543 29 P HA 0.063 nan 4.420 nan 0.000 0.226 29 P C -0.992 176.155 177.300 -0.255 0.000 1.758 29 P CA -0.168 62.728 63.100 -0.340 0.000 0.896 29 P CB -0.360 31.164 31.700 -0.294 0.000 1.784 30 D N -0.754 119.507 120.400 -0.231 0.000 2.509 30 D HA 0.129 4.769 4.640 -0.000 0.000 0.275 30 D C 0.393 176.680 176.300 -0.022 0.000 1.189 30 D CA -0.343 53.587 54.000 -0.117 0.000 1.098 30 D CB -0.145 40.594 40.800 -0.103 0.000 1.177 30 D HN -0.193 nan 8.370 nan 0.000 0.599 31 D N -1.300 119.105 120.400 0.009 0.000 2.368 31 D HA 0.082 4.722 4.640 -0.000 0.000 0.218 31 D C -0.128 176.205 176.300 0.056 0.000 1.112 31 D CA 0.179 54.198 54.000 0.031 0.000 0.834 31 D CB 0.158 40.973 40.800 0.026 0.000 0.953 31 D HN 0.233 nan 8.370 nan 0.000 0.505 32 T N 1.837 116.433 114.554 0.070 0.000 3.855 32 T HA 0.215 4.565 4.350 -0.000 0.000 0.306 32 T C 0.926 175.730 174.700 0.174 0.000 1.575 32 T CA -0.234 61.939 62.100 0.121 0.000 1.214 32 T CB -0.221 68.725 68.868 0.130 0.000 1.262 32 T HN 0.026 nan 8.240 nan 0.000 0.883 33 L N 3.337 124.660 121.223 0.168 0.000 2.536 33 L HA 0.235 4.575 4.340 -0.000 0.000 0.282 33 L C 0.752 177.814 176.870 0.319 0.000 1.174 33 L CA 0.258 55.262 54.840 0.274 0.000 0.989 33 L CB -0.211 41.979 42.059 0.218 0.000 1.311 33 L HN 0.392 nan 8.230 nan 0.000 0.455 34 E N 2.833 123.162 120.200 0.216 0.000 2.256 34 E HA 0.360 4.709 4.350 -0.000 0.000 0.267 34 E C -0.761 175.734 176.600 -0.174 0.000 0.892 34 E CA -1.063 55.297 56.400 -0.068 0.000 0.775 34 E CB 2.530 32.004 29.700 -0.378 0.000 1.207 34 E HN 0.317 nan 8.360 nan 0.000 0.420 35 K N 3.016 123.098 120.400 -0.531 0.000 2.379 35 K HA 0.115 4.435 4.320 -0.000 0.000 0.284 35 K C 0.070 176.566 176.600 -0.173 0.000 1.044 35 K CA 0.141 56.099 56.287 -0.548 0.000 0.974 35 K CB 0.289 32.463 32.500 -0.543 0.000 0.962 35 K HN 0.522 nan 8.250 nan 0.000 0.474 36 H N -0.420 118.575 119.070 -0.126 0.000 3.015 36 H HA 0.471 5.027 4.556 -0.000 0.000 0.282 36 H C -1.120 174.240 175.328 0.054 0.000 1.508 36 H CA -0.833 55.221 56.048 0.010 0.000 1.209 36 H CB 1.771 31.629 29.762 0.160 0.000 1.869 36 H HN 0.464 nan 8.280 nan 0.000 0.591 37 T N 0.369 115.050 114.554 0.211 0.000 2.906 37 T HA 0.579 4.929 4.350 -0.000 0.000 0.295 37 T C -1.000 173.856 174.700 0.260 0.000 1.075 37 T CA -0.742 61.440 62.100 0.137 0.000 1.005 37 T CB 1.218 70.174 68.868 0.146 0.000 1.136 37 T HN 0.412 nan 8.240 nan 0.000 0.498 38 L N 3.676 125.012 121.223 0.188 0.000 2.329 38 L HA 0.750 5.089 4.340 -0.000 0.000 0.279 38 L C 0.083 177.037 176.870 0.140 0.000 1.014 38 L CA -1.011 53.945 54.840 0.194 0.000 0.814 38 L CB 1.371 43.537 42.059 0.179 0.000 1.257 38 L HN 0.444 nan 8.230 nan 0.000 0.424 39 R N 1.395 121.984 120.500 0.148 0.000 2.774 39 R HA 0.611 4.951 4.340 -0.000 0.000 0.272 39 R C -1.427 174.991 176.300 0.197 0.000 1.000 39 R CA -0.914 55.269 56.100 0.138 0.000 0.906 39 R CB 2.324 32.661 30.300 0.062 0.000 1.227 39 R HN 0.481 nan 8.270 nan 0.000 0.468 40 S N 1.177 116.973 115.700 0.161 0.000 2.502 40 S HA 0.462 4.932 4.470 -0.000 0.000 0.304 40 S C -0.881 173.824 174.600 0.175 0.000 1.097 40 S CA -0.779 57.512 58.200 0.151 0.000 1.045 40 S CB 2.054 65.304 63.200 0.084 0.000 1.019 40 S HN 0.243 nan 8.310 nan 0.000 0.481 41 E N 2.544 122.883 120.200 0.232 0.000 2.199 41 E HA 0.380 4.730 4.350 -0.000 0.000 0.265 41 E C -0.219 176.472 176.600 0.151 0.000 0.882 41 E CA -0.452 56.074 56.400 0.208 0.000 0.759 41 E CB 1.986 31.864 29.700 0.297 0.000 1.148 41 E HN 0.724 nan 8.360 nan 0.000 0.412 42 T N -0.630 113.983 114.554 0.098 0.000 2.874 42 T HA 0.572 4.922 4.350 -0.000 0.000 0.281 42 T C 0.292 175.035 174.700 0.073 0.000 0.994 42 T CA -0.629 61.510 62.100 0.065 0.000 1.015 42 T CB 1.123 70.009 68.868 0.030 0.000 1.028 42 T HN 0.107 nan 8.240 nan 0.000 0.523 43 S N 0.944 116.683 115.700 0.065 0.000 2.594 43 S HA 0.706 5.176 4.470 -0.000 0.000 0.296 43 S C -0.638 173.975 174.600 0.021 0.000 1.124 43 S CA -0.871 57.386 58.200 0.094 0.000 1.011 43 S CB 1.494 64.827 63.200 0.221 0.000 1.016 43 S HN 1.115 nan 8.310 nan 0.000 0.485 44 T N 1.246 115.688 114.554 -0.185 0.000 3.011 44 T HA 0.728 5.078 4.350 -0.000 0.000 0.303 44 T C -1.430 172.977 174.700 -0.488 0.000 0.997 44 T CA -0.514 61.472 62.100 -0.190 0.000 1.007 44 T CB 0.558 69.336 68.868 -0.150 0.000 1.017 44 T HN 0.417 nan 8.240 nan 0.000 0.443 45 Y N 1.240 121.544 120.300 0.006 0.000 2.504 45 Y HA 0.566 5.115 4.550 -0.000 0.000 0.344 45 Y C -0.284 175.593 175.900 -0.038 0.000 1.023 45 Y CA -1.205 56.887 58.100 -0.014 0.000 1.020 45 Y CB 2.426 40.874 38.460 -0.020 0.000 1.282 45 Y HN 0.583 nan 8.280 nan 0.000 0.454 46 N N 3.758 122.527 118.700 0.116 0.000 2.626 46 N HA 0.384 5.124 4.740 -0.000 0.000 0.242 46 N C -1.324 174.200 175.510 0.024 0.000 1.005 46 N CA -0.286 52.786 53.050 0.037 0.000 0.905 46 N CB 1.044 39.537 38.487 0.011 0.000 1.128 46 N HN 0.540 nan 8.380 nan 0.000 0.512 47 L N 0.920 122.117 121.223 -0.042 0.000 2.350 47 L HA 0.408 4.747 4.340 -0.000 0.000 0.275 47 L C 0.770 177.611 176.870 -0.048 0.000 1.099 47 L CA -0.272 54.513 54.840 -0.091 0.000 0.808 47 L CB 0.813 42.648 42.059 -0.372 0.000 1.149 47 L HN 0.161 nan 8.230 nan 0.000 0.442 48 T N 1.862 116.440 114.554 0.040 0.000 2.799 48 T HA 0.319 4.669 4.350 -0.000 0.000 0.286 48 T C 0.021 174.799 174.700 0.130 0.000 0.973 48 T CA -0.444 61.691 62.100 0.057 0.000 1.035 48 T CB 1.639 70.539 68.868 0.054 0.000 0.932 48 T HN 0.199 nan 8.240 nan 0.000 0.469 49 V N 3.879 123.854 119.914 0.102 0.000 2.508 49 V HA 0.405 4.525 4.120 -0.000 0.000 0.281 49 V C 1.297 177.482 176.094 0.152 0.000 1.041 49 V CA -0.225 62.188 62.300 0.188 0.000 1.016 49 V CB 0.868 32.782 31.823 0.151 0.000 0.984 49 V HN 1.043 nan 8.190 nan 0.000 0.478 50 G N 3.259 112.160 108.800 0.168 0.000 2.570 50 G HA2 0.127 4.087 3.960 -0.000 0.000 0.276 50 G HA3 0.127 4.087 3.960 -0.000 0.000 0.276 50 G C 0.622 175.563 174.900 0.068 0.000 1.346 50 G CA 0.327 45.483 45.100 0.092 0.000 1.034 50 G HN 0.892 nan 8.290 nan 0.000 0.512 51 D N -2.239 118.182 120.400 0.036 0.000 2.347 51 D HA -0.099 4.541 4.640 -0.000 0.000 0.215 51 D C 2.048 178.355 176.300 0.012 0.000 0.976 51 D CA 1.378 55.391 54.000 0.022 0.000 0.884 51 D CB -0.398 40.408 40.800 0.010 0.000 0.915 51 D HN 0.399 nan 8.370 nan 0.000 0.526 52 T N -4.227 110.329 114.554 0.004 0.000 3.100 52 T HA 0.295 4.645 4.350 -0.000 0.000 0.253 52 T C 1.865 176.564 174.700 -0.001 0.000 1.118 52 T CA 0.320 62.410 62.100 -0.018 0.000 1.058 52 T CB -0.360 68.476 68.868 -0.053 0.000 0.953 52 T HN 0.389 nan 8.240 nan 0.000 0.515 53 G N 0.347 109.177 108.800 0.050 0.000 2.155 53 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 53 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 53 G C 0.109 175.079 174.900 0.116 0.000 0.983 53 G CA 0.231 45.394 45.100 0.105 0.000 0.676 53 G HN 0.781 nan 8.290 nan 0.000 0.528 54 S N -0.977 114.714 115.700 -0.016 0.000 2.542 54 S HA 0.910 5.380 4.470 -0.000 0.000 0.293 54 S C 0.370 174.677 174.600 -0.489 0.000 1.089 54 S CA 0.181 58.216 58.200 -0.275 0.000 0.961 54 S CB 2.244 65.324 63.200 -0.200 0.000 1.062 54 S HN 1.638 nan 8.310 nan 0.000 0.483 55 G N 0.459 108.592 108.800 -1.112 0.000 2.550 55 G HA2 0.628 4.588 3.960 -0.000 0.000 0.293 55 G HA3 0.628 4.588 3.960 -0.000 0.000 0.293 55 G C -2.479 172.233 174.900 -0.312 0.000 1.402 55 G CA -0.522 44.181 45.100 -0.662 0.000 0.784 55 G HN 0.645 nan 8.290 nan 0.000 0.482 56 L N -0.170 121.145 121.223 0.154 0.000 2.464 56 L HA 0.775 5.115 4.340 -0.000 0.000 0.266 56 L C -1.288 175.711 176.870 0.214 0.000 0.965 56 L CA -0.615 54.313 54.840 0.147 0.000 0.833 56 L CB 1.825 43.838 42.059 -0.077 0.000 1.296 56 L HN 0.504 nan 8.230 nan 0.000 0.405 57 I N 5.245 125.855 120.570 0.066 0.000 2.378 57 I HA 0.464 4.634 4.170 -0.000 0.000 0.291 57 I C -0.721 175.162 176.117 -0.390 0.000 0.992 57 I CA -0.878 60.306 61.300 -0.193 0.000 1.154 57 I CB 1.943 39.677 38.000 -0.443 0.000 1.315 57 I HN 0.255 nan 8.210 nan 0.000 0.448 58 V N 7.265 126.917 119.914 -0.436 0.000 2.350 58 V HA 0.373 4.493 4.120 -0.000 0.000 0.276 58 V C -0.300 175.327 176.094 -0.779 0.000 1.028 58 V CA -0.349 61.641 62.300 -0.518 0.000 0.860 58 V CB 0.861 32.422 31.823 -0.437 0.000 0.990 58 V HN 0.407 nan 8.190 nan 0.000 0.453 59 F N 4.052 123.701 119.950 -0.503 0.000 2.458 59 F HA 0.579 5.106 4.527 -0.000 0.000 0.330 59 F C -0.022 175.406 175.800 -0.619 0.000 1.082 59 F CA -0.640 57.071 58.000 -0.482 0.000 0.995 59 F CB 1.800 40.685 39.000 -0.191 0.000 1.170 59 F HN 0.365 nan 8.300 nan 0.000 0.478 60 F N 3.836 123.944 119.950 0.264 0.000 2.334 60 F HA 0.260 4.787 4.527 -0.000 0.000 0.343 60 F C -1.532 174.394 175.800 0.211 0.000 1.136 60 F CA -1.788 56.335 58.000 0.205 0.000 1.237 60 F CB 0.276 39.383 39.000 0.180 0.000 1.525 60 F HN 0.281 nan 8.300 nan 0.000 0.528 61 P HA -0.198 nan 4.420 nan 0.000 0.217 61 P C 1.388 178.778 177.300 0.151 0.000 1.151 61 P CA 1.631 64.804 63.100 0.123 0.000 0.849 61 P CB 0.283 32.014 31.700 0.052 0.000 0.787 62 G N -1.889 107.032 108.800 0.202 0.000 3.284 62 G HA2 0.056 4.016 3.960 -0.000 0.000 0.236 62 G HA3 0.056 4.016 3.960 -0.000 0.000 0.236 62 G C -0.088 174.966 174.900 0.256 0.000 1.158 62 G CA -0.463 44.741 45.100 0.173 0.000 0.774 62 G HN 0.150 nan 8.290 nan 0.000 0.545 63 F N 2.972 123.045 119.950 0.205 0.000 2.578 63 F HA 0.260 4.787 4.527 -0.000 0.000 0.381 63 F C -1.538 174.396 175.800 0.224 0.000 1.069 63 F CA -2.330 55.795 58.000 0.208 0.000 1.231 63 F CB 1.117 40.249 39.000 0.220 0.000 1.086 63 F HN -0.038 nan 8.300 nan 0.000 0.564 64 P HA 0.333 nan 4.420 nan 0.000 0.225 64 P C -0.125 177.045 177.300 -0.218 0.000 1.830 64 P CA 0.291 63.276 63.100 -0.192 0.000 1.051 64 P CB 0.245 31.773 31.700 -0.286 0.000 1.929 65 G N 0.200 109.169 108.800 0.282 0.000 2.367 65 G HA2 0.027 3.987 3.960 -0.000 0.000 0.272 65 G HA3 0.027 3.987 3.960 -0.000 0.000 0.272 65 G C 0.276 175.482 174.900 0.509 0.000 1.271 65 G CA -0.352 44.914 45.100 0.276 0.000 0.893 65 G HN -0.073 nan 8.290 nan 0.000 0.485 66 S N -0.234 115.675 115.700 0.348 0.000 2.562 66 S HA 0.224 4.694 4.470 -0.000 0.000 0.221 66 S C 1.020 175.737 174.600 0.197 0.000 0.975 66 S CA 0.182 58.534 58.200 0.254 0.000 0.918 66 S CB -0.288 62.997 63.200 0.142 0.000 0.772 66 S HN 0.347 nan 8.310 nan 0.000 0.531 67 I N 1.739 122.329 120.570 0.032 0.000 2.322 67 I HA 0.132 4.302 4.170 -0.000 0.000 0.292 67 I C 0.849 176.957 176.117 -0.015 0.000 1.060 67 I CA -0.204 60.952 61.300 -0.241 0.000 1.309 67 I CB 1.195 38.649 38.000 -0.910 0.000 1.415 67 I HN -0.037 nan 8.210 nan 0.000 0.492 68 V N 5.613 125.634 119.914 0.178 0.000 2.795 68 V HA 0.346 4.466 4.120 -0.000 0.000 0.243 68 V C 1.026 177.350 176.094 0.384 0.000 1.069 68 V CA 1.108 63.591 62.300 0.306 0.000 1.089 68 V CB 0.286 32.288 31.823 0.299 0.000 0.756 68 V HN 0.969 nan 8.190 nan 0.000 0.471 69 G N -1.250 107.698 108.800 0.246 0.000 2.341 69 G HA2 0.664 4.624 3.960 -0.000 0.000 0.299 69 G HA3 0.664 4.624 3.960 -0.000 0.000 0.299 69 G C -1.875 173.004 174.900 -0.035 0.000 1.274 69 G CA 0.110 45.211 45.100 0.002 0.000 0.853 69 G HN 0.587 nan 8.290 nan 0.000 0.493 70 A N -0.563 122.138 122.820 -0.199 0.000 2.486 70 A HA 0.794 5.113 4.320 -0.000 0.000 0.300 70 A C -1.215 176.189 177.584 -0.301 0.000 1.048 70 A CA -0.466 51.476 52.037 -0.158 0.000 0.696 70 A CB 1.481 20.462 19.000 -0.031 0.000 1.278 70 A HN 1.158 nan 8.150 nan 0.000 0.405 71 H N 1.295 120.082 119.070 -0.471 0.000 2.459 71 H HA 0.641 5.197 4.556 -0.000 0.000 0.332 71 H C -1.734 173.312 175.328 -0.471 0.000 1.094 71 H CA -0.320 55.500 56.048 -0.381 0.000 1.224 71 H CB 0.859 30.448 29.762 -0.287 0.000 1.449 71 H HN 0.628 nan 8.280 nan 0.000 0.484 72 Y N 2.137 122.304 120.300 -0.222 0.000 2.409 72 Y HA 0.185 4.735 4.550 -0.000 0.000 0.343 72 Y C 0.391 176.149 175.900 -0.237 0.000 0.973 72 Y CA -0.806 57.198 58.100 -0.160 0.000 1.064 72 Y CB 2.222 40.729 38.460 0.078 0.000 1.207 72 Y HN 0.593 nan 8.280 nan 0.000 0.452 73 T N 0.479 115.022 114.554 -0.017 0.000 2.929 73 T HA 0.560 4.910 4.350 -0.000 0.000 0.284 73 T C -0.920 173.869 174.700 0.149 0.000 1.014 73 T CA -0.818 61.303 62.100 0.035 0.000 1.051 73 T CB 1.477 70.344 68.868 -0.001 0.000 1.028 73 T HN 0.428 nan 8.240 nan 0.000 0.485 74 L N 2.192 123.432 121.223 0.028 0.000 2.276 74 L HA 0.403 4.743 4.340 -0.000 0.000 0.286 74 L C 0.103 176.891 176.870 -0.137 0.000 1.061 74 L CA 0.031 54.762 54.840 -0.182 0.000 0.807 74 L CB 0.834 42.713 42.059 -0.300 0.000 1.177 74 L HN 0.764 nan 8.230 nan 0.000 0.429 75 Q N 2.151 121.860 119.800 -0.152 0.000 2.193 75 Q HA 0.304 4.644 4.340 -0.000 0.000 0.246 75 Q C 1.184 177.118 176.000 -0.111 0.000 0.959 75 Q CA -0.240 55.505 55.803 -0.097 0.000 0.904 75 Q CB 1.448 30.146 28.738 -0.068 0.000 1.238 75 Q HN 0.824 nan 8.270 nan 0.000 0.469 76 S N 1.275 116.930 115.700 -0.075 0.000 2.387 76 S HA -0.232 4.238 4.470 -0.000 0.000 0.230 76 S C 1.239 175.791 174.600 -0.080 0.000 1.035 76 S CA 1.984 60.142 58.200 -0.070 0.000 1.014 76 S CB -0.478 62.693 63.200 -0.049 0.000 0.836 76 S HN 0.752 nan 8.310 nan 0.000 0.466 77 N N 1.065 119.717 118.700 -0.081 0.000 2.515 77 N HA 0.231 4.970 4.740 -0.000 0.000 0.191 77 N C 1.039 176.482 175.510 -0.111 0.000 1.182 77 N CA 0.811 53.811 53.050 -0.083 0.000 0.879 77 N CB -0.434 38.011 38.487 -0.071 0.000 0.984 77 N HN 0.432 nan 8.380 nan 0.000 0.453 78 G N -1.243 107.467 108.800 -0.149 0.000 2.195 78 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.246 78 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.246 78 G C -0.391 174.346 174.900 -0.272 0.000 0.984 78 G CA -0.007 44.973 45.100 -0.200 0.000 0.633 78 G HN 0.481 nan 8.290 nan 0.000 0.525 79 N N -0.211 118.352 118.700 -0.228 0.000 2.489 79 N HA 0.563 5.302 4.740 -0.000 0.000 0.284 79 N C -0.423 174.935 175.510 -0.254 0.000 1.158 79 N CA -0.297 52.616 53.050 -0.228 0.000 0.965 79 N CB 0.802 39.212 38.487 -0.128 0.000 1.195 79 N HN 0.216 nan 8.380 nan 0.000 0.506 80 Y N 0.279 120.484 120.300 -0.159 0.000 2.316 80 Y HA 0.246 4.796 4.550 -0.000 0.000 0.324 80 Y C 0.858 176.761 175.900 0.005 0.000 1.267 80 Y CA -0.058 57.991 58.100 -0.084 0.000 1.311 80 Y CB 1.180 39.534 38.460 -0.176 0.000 1.267 80 Y HN 0.216 nan 8.280 nan 0.000 0.516 81 K N 2.776 123.361 120.400 0.307 0.000 2.443 81 K HA 0.264 4.584 4.320 -0.000 0.000 0.252 81 K C -1.496 175.342 176.600 0.396 0.000 0.933 81 K CA -0.821 55.629 56.287 0.272 0.000 0.792 81 K CB 0.974 33.552 32.500 0.130 0.000 1.185 81 K HN 0.530 nan 8.250 nan 0.000 0.425 82 F N 3.846 123.968 119.950 0.286 0.000 2.578 82 F HA 0.005 4.532 4.527 -0.000 0.000 0.376 82 F C 0.809 176.570 175.800 -0.066 0.000 1.085 82 F CA 0.494 58.556 58.000 0.103 0.000 1.260 82 F CB 0.799 39.872 39.000 0.120 0.000 1.095 82 F HN 0.807 nan 8.300 nan 0.000 0.573 83 D N 2.531 122.374 120.400 -0.928 0.000 2.805 83 D HA 0.116 4.755 4.640 -0.000 0.000 0.271 83 D C -0.574 174.962 176.300 -1.272 0.000 1.166 83 D CA 1.008 54.529 54.000 -0.799 0.000 1.004 83 D CB 0.239 40.750 40.800 -0.481 0.000 1.136 83 D HN 0.697 nan 8.370 nan 0.000 0.444 84 Q N -1.212 117.816 119.800 -1.288 0.000 2.756 84 Q HA 0.339 4.679 4.340 -0.000 0.000 0.295 84 Q C -1.073 174.734 176.000 -0.321 0.000 0.903 84 Q CA -1.016 54.275 55.803 -0.852 0.000 0.768 84 Q CB 1.102 29.623 28.738 -0.361 0.000 1.472 84 Q HN -0.042 nan 8.270 nan 0.000 0.416 85 M N 1.318 120.926 119.600 0.013 0.000 2.247 85 M HA 0.455 4.935 4.480 -0.000 0.000 0.326 85 M C -0.587 175.600 176.300 -0.189 0.000 1.134 85 M CA -0.272 55.052 55.300 0.040 0.000 1.136 85 M CB 0.332 33.003 32.600 0.119 0.000 1.454 85 M HN 0.626 nan 8.290 nan 0.000 0.467 86 L N 3.712 124.810 121.223 -0.208 0.000 2.325 86 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 86 L C -0.467 176.441 176.870 0.062 0.000 1.004 86 L CA -0.358 54.240 54.840 -0.404 0.000 0.823 86 L CB 0.977 42.805 42.059 -0.384 0.000 1.236 86 L HN 0.581 nan 8.230 nan 0.000 0.415 87 L N 1.060 122.463 121.223 0.300 0.000 2.216 87 L HA 0.670 5.010 4.340 -0.000 0.000 0.260 87 L C 0.586 177.646 176.870 0.316 0.000 1.036 87 L CA -0.848 54.156 54.840 0.273 0.000 0.914 87 L CB 1.830 44.017 42.059 0.213 0.000 1.501 87 L HN 0.542 nan 8.230 nan 0.000 0.485 88 T N -2.752 111.941 114.554 0.231 0.000 2.847 88 T HA 0.442 4.792 4.350 -0.000 0.000 0.279 88 T C 1.008 175.786 174.700 0.129 0.000 0.984 88 T CA -0.074 62.145 62.100 0.198 0.000 0.988 88 T CB 1.547 70.543 68.868 0.213 0.000 1.040 88 T HN 0.626 nan 8.240 nan 0.000 0.528 89 A N 1.013 123.886 122.820 0.088 0.000 1.892 89 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 89 A C 1.310 178.925 177.584 0.053 0.000 1.188 89 A CA 1.615 53.677 52.037 0.041 0.000 0.631 89 A CB -0.943 18.078 19.000 0.034 0.000 0.822 89 A HN 0.981 nan 8.150 nan 0.000 0.447 90 Q N -1.616 118.227 119.800 0.072 0.000 2.359 90 Q HA 0.522 4.862 4.340 -0.000 0.000 0.275 90 Q C -1.029 175.015 176.000 0.074 0.000 1.082 90 Q CA -1.039 54.805 55.803 0.067 0.000 0.849 90 Q CB 0.749 29.529 28.738 0.070 0.000 1.377 90 Q HN 0.166 nan 8.270 nan 0.000 0.452 91 N N 1.233 119.972 118.700 0.066 0.000 2.439 91 N HA 0.137 4.877 4.740 -0.000 0.000 0.243 91 N C 0.303 175.854 175.510 0.067 0.000 1.088 91 N CA -0.076 53.012 53.050 0.064 0.000 0.940 91 N CB 0.370 38.889 38.487 0.053 0.000 1.180 91 N HN 0.795 nan 8.380 nan 0.000 0.505 92 L N 4.539 125.795 121.223 0.054 0.000 2.043 92 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 92 L C -0.671 176.275 176.870 0.126 0.000 1.075 92 L CA 1.247 56.137 54.840 0.083 0.000 0.752 92 L CB -1.036 40.952 42.059 -0.119 0.000 0.891 92 L HN 0.500 nan 8.230 nan 0.000 0.432 93 P HA -0.168 nan 4.420 nan 0.000 0.223 93 P C 1.180 178.487 177.300 0.011 0.000 1.144 93 P CA 1.470 64.587 63.100 0.029 0.000 0.783 93 P CB -0.015 31.694 31.700 0.015 0.000 0.771 94 A N -1.366 121.463 122.820 0.016 0.000 2.067 94 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 94 A C 2.052 179.594 177.584 -0.070 0.000 1.156 94 A CA 1.570 53.597 52.037 -0.017 0.000 0.683 94 A CB -0.630 18.367 19.000 -0.005 0.000 0.808 94 A HN 0.131 nan 8.150 nan 0.000 0.455 95 S N -2.572 113.068 115.700 -0.099 0.000 2.589 95 S HA 0.353 4.823 4.470 -0.000 0.000 0.235 95 S C -0.482 173.742 174.600 -0.628 0.000 1.051 95 S CA -0.240 57.736 58.200 -0.374 0.000 0.978 95 S CB 0.134 63.025 63.200 -0.515 0.000 0.929 95 S HN 0.510 nan 8.310 nan 0.000 0.523 96 Y N 0.836 121.111 120.300 -0.042 0.000 2.545 96 Y HA 0.511 5.061 4.550 -0.000 0.000 0.348 96 Y C 0.611 176.466 175.900 -0.076 0.000 1.002 96 Y CA -1.120 56.958 58.100 -0.037 0.000 1.039 96 Y CB 1.058 39.497 38.460 -0.035 0.000 1.271 96 Y HN -0.158 nan 8.280 nan 0.000 0.467 97 N N -0.131 118.616 118.700 0.078 0.000 2.348 97 N HA 0.099 4.839 4.740 -0.000 0.000 0.183 97 N C -1.174 174.096 175.510 -0.400 0.000 1.094 97 N CA 0.394 53.337 53.050 -0.178 0.000 0.885 97 N CB 0.546 38.900 38.487 -0.222 0.000 1.065 97 N HN 0.537 nan 8.380 nan 0.000 0.472 98 Y N -0.962 119.406 120.300 0.113 0.000 2.545 98 Y HA 0.554 5.104 4.550 -0.000 0.000 0.348 98 Y C -0.223 175.776 175.900 0.165 0.000 1.002 98 Y CA -1.140 57.040 58.100 0.134 0.000 1.039 98 Y CB 2.236 40.797 38.460 0.168 0.000 1.271 98 Y HN -0.133 nan 8.280 nan 0.000 0.467 99 C N 2.411 121.888 119.300 0.294 0.000 3.239 99 C HA 0.777 5.237 4.460 -0.000 0.000 0.329 99 C C -1.873 173.068 174.990 -0.082 0.000 1.252 99 C CA -0.640 58.430 59.018 0.086 0.000 1.323 99 C CB 1.764 29.468 27.740 -0.060 0.000 1.663 99 C HN 0.982 nan 8.230 nan 0.000 0.487 100 R N 2.663 123.090 120.500 -0.123 0.000 2.604 100 R HA 0.553 4.893 4.340 -0.000 0.000 0.281 100 R C -1.665 174.674 176.300 0.066 0.000 1.020 100 R CA -0.772 55.233 56.100 -0.158 0.000 0.899 100 R CB 2.001 32.000 30.300 -0.502 0.000 1.205 100 R HN 0.717 nan 8.270 nan 0.000 0.450 101 L N 3.494 124.774 121.223 0.094 0.000 2.319 101 L HA 0.164 4.504 4.340 -0.000 0.000 0.280 101 L C 0.434 177.310 176.870 0.010 0.000 1.099 101 L CA 0.464 55.308 54.840 0.008 0.000 0.828 101 L CB 1.504 43.574 42.059 0.018 0.000 1.150 101 L HN 0.542 nan 8.230 nan 0.000 0.442 102 V N 2.607 122.492 119.914 -0.048 0.000 2.521 102 V HA 0.280 4.399 4.120 -0.000 0.000 0.239 102 V C 0.565 176.718 176.094 0.099 0.000 1.053 102 V CA 1.142 63.500 62.300 0.097 0.000 1.073 102 V CB 0.220 32.094 31.823 0.085 0.000 0.746 102 V HN 0.943 nan 8.190 nan 0.000 0.476 103 S N -0.243 115.418 115.700 -0.065 0.000 2.595 103 S HA 0.760 5.229 4.470 -0.000 0.000 0.270 103 S C -0.893 173.615 174.600 -0.153 0.000 1.145 103 S CA -0.894 57.259 58.200 -0.079 0.000 0.825 103 S CB 2.795 65.940 63.200 -0.090 0.000 1.107 103 S HN 0.523 nan 8.310 nan 0.000 0.461 104 R N 0.129 120.556 120.500 -0.122 0.000 2.644 104 R HA 0.656 4.996 4.340 -0.000 0.000 0.257 104 R C -1.929 174.288 176.300 -0.140 0.000 1.082 104 R CA 0.015 56.031 56.100 -0.140 0.000 0.927 104 R CB 1.417 31.631 30.300 -0.142 0.000 1.258 104 R HN 1.421 nan 8.270 nan 0.000 0.459 105 S N 3.625 119.230 115.700 -0.158 0.000 2.541 105 S HA 0.760 5.230 4.470 -0.000 0.000 0.271 105 S C -1.281 173.185 174.600 -0.223 0.000 1.133 105 S CA -0.863 57.210 58.200 -0.213 0.000 0.876 105 S CB 1.682 64.738 63.200 -0.240 0.000 1.105 105 S HN 0.454 nan 8.310 nan 0.000 0.470 106 L N 1.780 122.826 121.223 -0.295 0.000 2.409 106 L HA 0.791 5.131 4.340 -0.000 0.000 0.262 106 L C -0.232 176.513 176.870 -0.210 0.000 0.992 106 L CA -0.674 54.004 54.840 -0.270 0.000 0.817 106 L CB 2.805 44.567 42.059 -0.495 0.000 1.350 106 L HN 0.985 nan 8.230 nan 0.000 0.411 107 T N -1.026 113.466 114.554 -0.103 0.000 2.885 107 T HA 0.825 5.175 4.350 -0.000 0.000 0.285 107 T C -0.685 174.027 174.700 0.018 0.000 1.019 107 T CA -0.846 61.223 62.100 -0.052 0.000 1.010 107 T CB 2.036 70.881 68.868 -0.037 0.000 1.022 107 T HN 0.225 nan 8.240 nan 0.000 0.466 108 V N 3.082 123.023 119.914 0.044 0.000 2.482 108 V HA 0.762 4.882 4.120 -0.000 0.000 0.295 108 V C -0.310 175.800 176.094 0.027 0.000 1.026 108 V CA -0.946 61.390 62.300 0.060 0.000 0.856 108 V CB 1.198 33.091 31.823 0.117 0.000 1.001 108 V HN 1.150 nan 8.190 nan 0.000 0.424 109 R N 2.259 122.758 120.500 -0.002 0.000 2.680 109 R HA 0.728 5.068 4.340 -0.000 0.000 0.269 109 R C -0.542 175.734 176.300 -0.040 0.000 1.026 109 R CA -0.608 55.486 56.100 -0.010 0.000 0.889 109 R CB 1.640 31.944 30.300 0.007 0.000 1.241 109 R HN 0.615 nan 8.270 nan 0.000 0.463 110 S N 0.208 115.883 115.700 -0.043 0.000 2.565 110 S HA 0.201 4.671 4.470 -0.000 0.000 0.276 110 S C 0.487 175.070 174.600 -0.029 0.000 1.326 110 S CA 0.027 58.194 58.200 -0.055 0.000 1.045 110 S CB 1.306 64.476 63.200 -0.050 0.000 0.918 110 S HN 0.910 nan 8.310 nan 0.000 0.505 111 S N 1.282 116.964 115.700 -0.030 0.000 2.666 111 S HA 0.329 4.798 4.470 -0.000 0.000 0.239 111 S C 0.357 174.949 174.600 -0.014 0.000 1.031 111 S CA -0.239 57.950 58.200 -0.017 0.000 1.015 111 S CB 0.118 63.309 63.200 -0.016 0.000 0.981 111 S HN 0.794 nan 8.310 nan 0.000 0.547 112 T N 0.997 115.541 114.554 -0.017 0.000 2.816 112 T HA 0.709 5.059 4.350 -0.000 0.000 0.299 112 T C -2.284 172.412 174.700 -0.007 0.000 1.230 112 T CA -0.594 61.499 62.100 -0.011 0.000 1.007 112 T CB 1.551 70.413 68.868 -0.011 0.000 1.289 112 T HN 0.270 nan 8.240 nan 0.000 0.508 113 L N 3.468 124.690 121.223 -0.002 0.000 2.476 113 L HA 0.478 4.818 4.340 -0.000 0.000 0.269 113 L C -2.063 174.809 176.870 0.003 0.000 0.965 113 L CA -1.615 53.226 54.840 0.001 0.000 0.845 113 L CB 2.468 44.528 42.059 0.003 0.000 1.259 113 L HN 0.496 nan 8.230 nan 0.000 0.403 114 P HA 0.128 nan 4.420 nan 0.000 0.274 114 P C 0.429 177.733 177.300 0.006 0.000 1.291 114 P CA 0.053 63.157 63.100 0.006 0.000 0.815 114 P CB 0.877 32.583 31.700 0.009 0.000 0.897 115 G N 3.339 112.142 108.800 0.005 0.000 2.121 115 G HA2 0.098 4.058 3.960 -0.000 0.000 0.237 115 G HA3 0.098 4.058 3.960 -0.000 0.000 0.237 115 G C 0.651 175.554 174.900 0.004 0.000 0.628 115 G CA 0.504 45.606 45.100 0.004 0.000 1.062 115 G HN 1.074 nan 8.290 nan 0.000 0.350 122 G N 0.768 109.587 108.800 0.032 0.000 2.764 122 G HA2 0.342 4.302 3.960 -0.000 0.000 0.678 122 G HA3 0.342 4.302 3.960 -0.000 0.000 0.678 122 G C -0.784 174.160 174.900 0.073 0.000 1.341 122 G CA -0.426 44.706 45.100 0.052 0.000 0.836 122 G HN 1.260 nan 8.290 nan 0.000 0.632 123 T N -1.041 113.570 114.554 0.095 0.000 2.906 123 T HA 0.841 5.191 4.350 -0.000 0.000 0.295 123 T C -0.248 174.637 174.700 0.309 0.000 1.075 123 T CA -0.933 61.267 62.100 0.166 0.000 1.005 123 T CB 2.320 71.288 68.868 0.167 0.000 1.136 123 T HN 0.916 nan 8.240 nan 0.000 0.498 124 I N 1.794 122.552 120.570 0.313 0.000 2.545 124 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 124 I C -0.826 175.400 176.117 0.182 0.000 1.040 124 I CA -0.996 60.498 61.300 0.323 0.000 1.068 124 I CB 2.173 40.297 38.000 0.206 0.000 1.251 124 I HN 0.556 nan 8.210 nan 0.000 0.424 125 N N 3.950 122.639 118.700 -0.018 0.000 2.284 125 N HA 0.827 5.567 4.740 -0.000 0.000 0.300 125 N C -1.264 174.176 175.510 -0.116 0.000 1.047 125 N CA -0.454 52.455 53.050 -0.236 0.000 0.821 125 N CB 2.379 40.417 38.487 -0.747 0.000 1.337 125 N HN 0.727 nan 8.380 nan 0.000 0.482 126 A N 0.811 123.590 122.820 -0.069 0.000 2.515 126 A HA 0.801 5.121 4.320 -0.000 0.000 0.298 126 A C -1.372 176.191 177.584 -0.035 0.000 1.059 126 A CA -0.642 51.382 52.037 -0.023 0.000 0.698 126 A CB 1.506 20.525 19.000 0.033 0.000 1.289 126 A HN 0.422 nan 8.150 nan 0.000 0.404 127 V N 0.496 120.399 119.914 -0.017 0.000 3.120 127 V HA 0.760 4.880 4.120 -0.000 0.000 0.303 127 V C -0.998 175.112 176.094 0.027 0.000 1.238 127 V CA -0.217 62.077 62.300 -0.010 0.000 1.008 127 V CB 2.640 34.453 31.823 -0.017 0.000 1.064 127 V HN 1.036 nan 8.190 nan 0.000 0.434 128 T N 5.806 120.380 114.554 0.033 0.000 2.788 128 T HA 0.491 4.841 4.350 -0.000 0.000 0.296 128 T C -0.980 173.788 174.700 0.113 0.000 1.009 128 T CA 0.033 62.167 62.100 0.057 0.000 0.949 128 T CB 0.569 69.439 68.868 0.004 0.000 0.946 128 T HN 0.507 nan 8.240 nan 0.000 0.453 129 F N 2.873 122.809 119.950 -0.023 0.000 2.408 129 F HA 0.317 4.844 4.527 -0.000 0.000 0.344 129 F C 1.213 177.010 175.800 -0.004 0.000 1.112 129 F CA -0.991 56.999 58.000 -0.016 0.000 1.096 129 F CB 1.303 40.294 39.000 -0.015 0.000 1.129 129 F HN 0.505 nan 8.300 nan 0.000 0.486 130 Q N 3.904 123.307 119.800 -0.661 0.000 2.431 130 Q HA 0.186 4.526 4.340 -0.000 0.000 0.210 130 Q C 0.632 176.186 176.000 -0.744 0.000 0.958 130 Q CA 0.251 55.719 55.803 -0.559 0.000 0.957 130 Q CB 0.176 28.702 28.738 -0.353 0.000 1.007 130 Q HN 0.894 nan 8.270 nan 0.000 0.511 131 G N 0.057 108.064 108.800 -1.322 0.000 3.209 131 G HA2 0.452 4.412 3.960 -0.000 0.000 0.236 131 G HA3 0.452 4.412 3.960 -0.000 0.000 0.236 131 G C -0.668 174.233 174.900 0.001 0.000 1.329 131 G CA -0.501 44.259 45.100 -0.567 0.000 1.015 131 G HN 0.201 nan 8.290 nan 0.000 0.571 132 S N -0.963 114.880 115.700 0.238 0.000 2.681 132 S HA 0.406 4.876 4.470 -0.000 0.000 0.299 132 S C 1.205 176.004 174.600 0.332 0.000 1.113 132 S CA -0.565 57.801 58.200 0.277 0.000 1.013 132 S CB 1.703 65.029 63.200 0.211 0.000 1.076 132 S HN 0.623 nan 8.310 nan 0.000 0.534 133 L N 2.025 123.397 121.223 0.248 0.000 2.030 133 L HA -0.209 4.131 4.340 -0.000 0.000 0.222 133 L C 2.531 179.450 176.870 0.081 0.000 1.082 133 L CA 2.852 57.755 54.840 0.105 0.000 0.785 133 L CB -1.375 40.708 42.059 0.040 0.000 0.895 133 L HN 1.020 nan 8.230 nan 0.000 0.439 134 S N -1.954 113.822 115.700 0.127 0.000 2.547 134 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 134 S C 1.585 176.253 174.600 0.113 0.000 0.980 134 S CA 1.023 59.293 58.200 0.117 0.000 0.941 134 S CB -0.615 62.643 63.200 0.097 0.000 0.763 134 S HN 0.697 nan 8.310 nan 0.000 0.532 135 E N 0.403 120.709 120.200 0.177 0.000 2.442 135 E HA 0.237 4.587 4.350 -0.000 0.000 0.195 135 E C -0.068 176.564 176.600 0.054 0.000 1.030 135 E CA -0.211 56.317 56.400 0.214 0.000 0.869 135 E CB -0.058 29.876 29.700 0.390 0.000 0.857 135 E HN 0.532 nan 8.360 nan 0.000 0.505 136 L N 1.625 122.719 121.223 -0.215 0.000 2.525 136 L HA -0.050 4.290 4.340 -0.000 0.000 0.278 136 L C 1.791 178.536 176.870 -0.208 0.000 1.218 136 L CA 0.363 54.885 54.840 -0.530 0.000 0.878 136 L CB 0.653 42.403 42.059 -0.515 0.000 1.127 136 L HN 0.154 nan 8.230 nan 0.000 0.492 137 T N -2.629 111.811 114.554 -0.191 0.000 3.057 137 T HA 0.040 4.390 4.350 -0.000 0.000 0.254 137 T C 0.257 174.918 174.700 -0.065 0.000 1.094 137 T CA 0.083 62.135 62.100 -0.079 0.000 1.088 137 T CB 0.132 68.974 68.868 -0.044 0.000 0.934 137 T HN 0.557 nan 8.240 nan 0.000 0.497 138 D N 0.901 121.246 120.400 -0.091 0.000 2.764 138 D HA 0.228 4.868 4.640 -0.000 0.000 0.227 138 D C 0.124 176.399 176.300 -0.042 0.000 1.347 138 D CA -0.648 53.324 54.000 -0.046 0.000 0.953 138 D CB 2.082 42.857 40.800 -0.042 0.000 1.476 138 D HN 0.094 nan 8.370 nan 0.000 0.585 139 V N 1.645 121.578 119.914 0.032 0.000 3.121 139 V HA 0.346 4.466 4.120 -0.000 0.000 0.344 139 V C 0.639 176.831 176.094 0.164 0.000 1.390 139 V CA -0.021 62.327 62.300 0.079 0.000 1.177 139 V CB -0.590 31.341 31.823 0.180 0.000 1.163 139 V HN 0.444 nan 8.190 nan 0.000 0.484 140 S N -0.960 114.804 115.700 0.107 0.000 2.603 140 S HA 0.345 4.815 4.470 -0.000 0.000 0.268 140 S C 0.792 175.464 174.600 0.121 0.000 1.317 140 S CA 0.076 58.352 58.200 0.128 0.000 1.012 140 S CB 0.875 64.117 63.200 0.069 0.000 0.926 140 S HN 0.442 nan 8.310 nan 0.000 0.539 141 Y N 2.282 122.608 120.300 0.044 0.000 2.069 141 Y HA -0.270 4.280 4.550 -0.000 0.000 0.278 141 Y C 2.094 178.006 175.900 0.021 0.000 1.175 141 Y CA 2.546 60.664 58.100 0.031 0.000 1.134 141 Y CB -0.407 38.060 38.460 0.013 0.000 0.965 141 Y HN 0.702 nan 8.280 nan 0.000 0.498 142 N N -0.363 118.401 118.700 0.107 0.000 2.376 142 N HA -0.035 4.705 4.740 -0.000 0.000 0.177 142 N C 1.978 177.472 175.510 -0.026 0.000 1.024 142 N CA 1.006 54.069 53.050 0.021 0.000 0.893 142 N CB -0.606 37.943 38.487 0.104 0.000 0.980 142 N HN 0.535 nan 8.380 nan 0.000 0.439 143 G N 1.807 110.601 108.800 -0.010 0.000 2.432 143 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.219 143 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.219 143 G C 1.665 176.533 174.900 -0.054 0.000 1.135 143 G CA 0.233 45.319 45.100 -0.024 0.000 0.767 143 G HN 0.204 nan 8.290 nan 0.000 0.550 144 L N 0.146 121.322 121.223 -0.078 0.000 2.089 144 L HA -0.154 4.186 4.340 -0.000 0.000 0.213 144 L C 2.846 179.665 176.870 -0.085 0.000 1.079 144 L CA 0.836 55.617 54.840 -0.098 0.000 0.758 144 L CB -0.452 41.530 42.059 -0.127 0.000 0.891 144 L HN 0.181 nan 8.230 nan 0.000 0.433 145 M N -0.888 118.657 119.600 -0.090 0.000 2.530 145 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 145 M C 1.807 178.084 176.300 -0.039 0.000 1.067 145 M CA 1.253 56.513 55.300 -0.068 0.000 1.071 145 M CB -1.092 31.468 32.600 -0.066 0.000 1.405 145 M HN 0.148 nan 8.290 nan 0.000 0.478 146 S N -0.503 115.178 115.700 -0.032 0.000 2.539 146 S HA 0.319 4.789 4.470 -0.000 0.000 0.221 146 S C 1.821 176.425 174.600 0.006 0.000 0.987 146 S CA 0.324 58.516 58.200 -0.013 0.000 0.929 146 S CB 0.204 63.397 63.200 -0.012 0.000 0.832 146 S HN 0.499 nan 8.310 nan 0.000 0.492 147 A N 1.519 124.340 122.820 0.001 0.000 2.024 147 A HA 0.012 4.332 4.320 -0.000 0.000 0.220 147 A C 1.347 179.041 177.584 0.182 0.000 1.164 147 A CA 1.536 53.604 52.037 0.051 0.000 0.643 147 A CB -0.178 18.814 19.000 -0.013 0.000 0.806 147 A HN 0.412 nan 8.150 nan 0.000 0.451 148 T N -3.954 110.660 114.554 0.100 0.000 2.900 148 T HA 0.560 4.909 4.350 -0.000 0.000 0.303 148 T C 0.373 175.087 174.700 0.024 0.000 1.142 148 T CA 0.091 62.235 62.100 0.075 0.000 1.007 148 T CB 1.717 70.616 68.868 0.052 0.000 1.156 148 T HN 0.448 nan 8.240 nan 0.000 0.490 149 A N 2.804 125.629 122.820 0.008 0.000 2.195 149 A HA 0.304 4.623 4.320 -0.000 0.000 0.210 149 A C 0.703 178.272 177.584 -0.024 0.000 1.165 149 A CA -0.032 52.001 52.037 -0.007 0.000 0.806 149 A CB -0.225 18.771 19.000 -0.007 0.000 0.847 149 A HN 0.727 nan 8.150 nan 0.000 0.482 150 N N 0.836 119.518 118.700 -0.031 0.000 2.431 150 N HA 0.087 4.827 4.740 -0.000 0.000 0.265 150 N C 0.634 176.105 175.510 -0.066 0.000 1.184 150 N CA -0.166 52.853 53.050 -0.051 0.000 0.943 150 N CB 1.076 39.527 38.487 -0.060 0.000 1.080 150 N HN 0.233 nan 8.380 nan 0.000 0.477 151 I N 2.398 122.926 120.570 -0.071 0.000 2.335 151 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 151 I C 1.120 177.164 176.117 -0.123 0.000 1.129 151 I CA 1.312 62.562 61.300 -0.083 0.000 1.402 151 I CB -0.091 37.863 38.000 -0.076 0.000 1.069 151 I HN 0.411 nan 8.210 nan 0.000 0.424 152 N N 0.634 119.246 118.700 -0.148 0.000 2.434 152 N HA -0.012 4.728 4.740 -0.000 0.000 0.196 152 N C 0.127 175.502 175.510 -0.225 0.000 1.183 152 N CA 0.442 53.357 53.050 -0.225 0.000 0.849 152 N CB -0.027 38.311 38.487 -0.249 0.000 0.992 152 N HN 0.442 nan 8.380 nan 0.000 0.460 153 D N 0.356 120.665 120.400 -0.150 0.000 2.535 153 D HA 0.090 4.730 4.640 -0.000 0.000 0.229 153 D C 0.036 176.285 176.300 -0.086 0.000 1.238 153 D CA 0.166 54.096 54.000 -0.117 0.000 0.824 153 D CB 0.837 41.591 40.800 -0.077 0.000 1.045 153 D HN 0.395 nan 8.370 nan 0.000 0.500 154 K N -0.234 120.106 120.400 -0.101 0.000 2.532 154 K HA 0.692 5.011 4.320 -0.000 0.000 0.265 154 K C -1.427 175.123 176.600 -0.084 0.000 0.948 154 K CA -0.930 55.312 56.287 -0.075 0.000 0.842 154 K CB 2.662 35.127 32.500 -0.059 0.000 1.392 154 K HN -0.156 nan 8.250 nan 0.000 0.436 155 I N 0.429 120.962 120.570 -0.062 0.000 2.680 155 I HA 0.537 4.707 4.170 -0.000 0.000 0.291 155 I C -1.327 174.771 176.117 -0.031 0.000 1.244 155 I CA 0.029 61.303 61.300 -0.043 0.000 1.042 155 I CB 2.442 40.427 38.000 -0.025 0.000 1.277 155 I HN 0.883 nan 8.210 nan 0.000 0.423 156 G N 4.072 112.863 108.800 -0.015 0.000 2.542 156 G HA2 0.416 4.376 3.960 -0.000 0.000 0.311 156 G HA3 0.416 4.376 3.960 -0.000 0.000 0.311 156 G C -0.545 174.382 174.900 0.045 0.000 1.298 156 G CA -0.577 44.519 45.100 -0.006 0.000 0.973 156 G HN 0.669 nan 8.290 nan 0.000 0.487 157 N N -0.685 118.069 118.700 0.091 0.000 2.716 157 N HA -0.164 4.576 4.740 -0.000 0.000 0.250 157 N C 0.323 175.902 175.510 0.115 0.000 1.033 157 N CA 0.717 53.855 53.050 0.146 0.000 0.727 157 N CB -0.988 37.576 38.487 0.127 0.000 0.950 157 N HN 0.398 nan 8.380 nan 0.000 0.541 158 V N 0.930 120.912 119.914 0.112 0.000 2.614 158 V HA 0.151 4.271 4.120 -0.000 0.000 0.291 158 V C 1.336 177.493 176.094 0.104 0.000 1.049 158 V CA -0.564 61.794 62.300 0.097 0.000 1.038 158 V CB 1.084 32.964 31.823 0.095 0.000 0.980 158 V HN 0.152 nan 8.190 nan 0.000 0.481 159 L N 4.514 125.787 121.223 0.083 0.000 2.455 159 L HA 0.125 4.465 4.340 -0.000 0.000 0.272 159 L C 1.444 178.356 176.870 0.071 0.000 1.174 159 L CA 0.085 54.969 54.840 0.074 0.000 0.869 159 L CB 0.536 42.629 42.059 0.056 0.000 1.130 159 L HN 0.476 nan 8.230 nan 0.000 0.474 160 V N 3.916 123.872 119.914 0.070 0.000 2.380 160 V HA -0.243 3.877 4.120 -0.000 0.000 0.251 160 V C 2.126 178.238 176.094 0.030 0.000 1.063 160 V CA 2.535 64.867 62.300 0.053 0.000 1.055 160 V CB -0.456 31.391 31.823 0.041 0.000 0.657 160 V HN 1.100 nan 8.190 nan 0.000 0.455 161 G N -1.264 107.553 108.800 0.028 0.000 2.443 161 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 161 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 161 G C 1.388 176.305 174.900 0.027 0.000 1.131 161 G CA 0.765 45.878 45.100 0.021 0.000 0.775 161 G HN 0.622 nan 8.290 nan 0.000 0.547 162 E N -0.075 120.148 120.200 0.039 0.000 2.122 162 E HA 0.277 4.627 4.350 -0.000 0.000 0.190 162 E C 1.444 178.074 176.600 0.049 0.000 0.977 162 E CA 0.316 56.743 56.400 0.045 0.000 0.820 162 E CB 0.052 29.785 29.700 0.055 0.000 0.770 162 E HN 0.424 nan 8.360 nan 0.000 0.462 163 G N 0.830 109.662 108.800 0.053 0.000 2.746 163 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.685 163 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.685 163 G C -0.830 174.113 174.900 0.072 0.000 1.350 163 G CA -0.397 44.736 45.100 0.054 0.000 0.837 163 G HN 0.162 nan 8.290 nan 0.000 0.564 164 V N 0.564 120.520 119.914 0.070 0.000 2.769 164 V HA 0.868 4.988 4.120 -0.000 0.000 0.312 164 V C 0.339 176.457 176.094 0.041 0.000 1.061 164 V CA -0.015 62.335 62.300 0.082 0.000 0.931 164 V CB 2.472 34.353 31.823 0.095 0.000 1.010 164 V HN 1.252 nan 8.190 nan 0.000 0.433 165 T N 3.830 118.401 114.554 0.029 0.000 2.792 165 T HA 0.537 4.887 4.350 -0.000 0.000 0.280 165 T C -0.689 173.972 174.700 -0.065 0.000 0.990 165 T CA -0.331 61.697 62.100 -0.119 0.000 0.960 165 T CB 1.518 70.154 68.868 -0.386 0.000 0.939 165 T HN 0.369 nan 8.240 nan 0.000 0.439 166 V N 4.567 124.391 119.914 -0.151 0.000 2.383 166 V HA 0.491 4.610 4.120 -0.000 0.000 0.275 166 V C -0.357 175.633 176.094 -0.175 0.000 1.036 166 V CA -0.758 61.465 62.300 -0.129 0.000 0.889 166 V CB 1.169 32.843 31.823 -0.248 0.000 0.985 166 V HN 0.656 nan 8.190 nan 0.000 0.459 167 L N 4.800 125.990 121.223 -0.055 0.000 2.341 167 L HA 0.601 4.941 4.340 -0.000 0.000 0.278 167 L C 0.268 177.121 176.870 -0.029 0.000 1.005 167 L CA 0.374 55.179 54.840 -0.059 0.000 0.818 167 L CB 2.137 44.253 42.059 0.095 0.000 1.259 167 L HN 0.581 nan 8.230 nan 0.000 0.418 168 S N 5.649 121.319 115.700 -0.051 0.000 2.448 168 S HA 0.544 5.014 4.470 -0.000 0.000 0.279 168 S C -0.247 174.352 174.600 -0.001 0.000 1.195 168 S CA -0.337 57.846 58.200 -0.027 0.000 1.051 168 S CB -0.088 63.093 63.200 -0.032 0.000 0.948 168 S HN 0.483 nan 8.310 nan 0.000 0.493 169 L N 5.439 126.660 121.223 -0.004 0.000 2.331 169 L HA 0.525 4.865 4.340 -0.000 0.000 0.275 169 L C -1.747 175.103 176.870 -0.033 0.000 1.022 169 L CA -2.340 52.502 54.840 0.003 0.000 0.812 169 L CB 1.041 43.096 42.059 -0.007 0.000 1.257 169 L HN 0.399 nan 8.230 nan 0.000 0.435 170 P HA 0.020 nan 4.420 nan 0.000 0.267 170 P C -0.392 176.768 177.300 -0.233 0.000 1.200 170 P CA -0.055 62.907 63.100 -0.231 0.000 0.772 170 P CB 0.568 31.953 31.700 -0.524 0.000 0.855 171 T N -2.070 112.326 114.554 -0.263 0.000 3.514 171 T HA 0.473 4.823 4.350 -0.000 0.000 0.259 171 T C -0.185 174.350 174.700 -0.275 0.000 1.466 171 T CA -0.577 61.396 62.100 -0.213 0.000 1.562 171 T CB -0.857 67.922 68.868 -0.149 0.000 0.924 171 T HN 0.718 nan 8.240 nan 0.000 0.678 172 S N 0.399 115.888 115.700 -0.352 0.000 2.978 172 S HA -0.079 4.391 4.470 -0.000 0.000 0.855 172 S C -1.068 173.258 174.600 -0.455 0.000 0.951 172 S CA -0.757 57.247 58.200 -0.328 0.000 1.377 172 S CB -0.921 62.147 63.200 -0.219 0.000 0.983 172 S HN 0.684 nan 8.310 nan 0.000 0.235 173 Y N 1.483 121.753 120.300 -0.051 0.000 2.699 173 Y HA 0.501 5.051 4.550 -0.000 0.000 0.326 173 Y C 1.079 176.944 175.900 -0.058 0.000 1.141 173 Y CA -0.240 57.827 58.100 -0.055 0.000 1.246 173 Y CB 0.709 39.141 38.460 -0.047 0.000 1.426 173 Y HN 0.832 nan 8.280 nan 0.000 0.559 174 D N 0.745 121.247 120.400 0.170 0.000 2.772 174 D HA -0.177 4.463 4.640 -0.000 0.000 0.233 174 D C -1.128 175.203 176.300 0.051 0.000 1.143 174 D CA 0.720 54.767 54.000 0.079 0.000 0.700 174 D CB -1.072 39.764 40.800 0.061 0.000 1.076 174 D HN 0.265 nan 8.370 nan 0.000 0.430 175 L N -0.033 121.217 121.223 0.044 0.000 2.395 175 L HA 0.462 4.802 4.340 -0.000 0.000 0.269 175 L C 1.815 178.760 176.870 0.126 0.000 1.133 175 L CA -0.085 54.765 54.840 0.017 0.000 0.812 175 L CB 1.020 43.034 42.059 -0.075 0.000 1.125 175 L HN 0.063 nan 8.230 nan 0.000 0.452 176 G N 0.756 109.689 108.800 0.221 0.000 2.599 176 G HA2 0.210 4.170 3.960 -0.000 0.000 0.264 176 G HA3 0.210 4.170 3.960 -0.000 0.000 0.264 176 G C -0.883 174.167 174.900 0.251 0.000 1.200 176 G CA -0.345 44.903 45.100 0.248 0.000 0.896 176 G HN 0.328 nan 8.290 nan 0.000 0.536 177 Y N -0.998 119.346 120.300 0.073 0.000 2.480 177 Y HA 0.285 4.835 4.550 -0.000 0.000 0.338 177 Y C 0.862 176.798 175.900 0.061 0.000 1.220 177 Y CA 0.065 58.204 58.100 0.065 0.000 1.430 177 Y CB 1.114 39.581 38.460 0.012 0.000 1.311 177 Y HN 0.145 nan 8.280 nan 0.000 0.575 178 V N 4.327 124.282 119.914 0.070 0.000 2.483 178 V HA 0.371 4.491 4.120 -0.000 0.000 0.295 178 V C -0.059 176.056 176.094 0.036 0.000 1.035 178 V CA -1.200 61.033 62.300 -0.112 0.000 0.896 178 V CB 1.496 32.991 31.823 -0.546 0.000 0.986 178 V HN 0.560 nan 8.190 nan 0.000 0.447 179 R N 2.974 123.460 120.500 -0.023 0.000 2.537 179 R HA 0.241 4.581 4.340 -0.000 0.000 0.280 179 R C 0.496 176.670 176.300 -0.209 0.000 1.058 179 R CA 0.300 56.237 56.100 -0.273 0.000 1.057 179 R CB 0.233 30.406 30.300 -0.212 0.000 0.973 179 R HN 0.705 nan 8.270 nan 0.000 0.438 180 L N 3.257 124.347 121.223 -0.222 0.000 2.591 180 L HA 0.238 4.578 4.340 -0.000 0.000 0.228 180 L C 1.038 177.867 176.870 -0.068 0.000 1.133 180 L CA 0.679 55.447 54.840 -0.120 0.000 0.880 180 L CB 0.173 42.182 42.059 -0.084 0.000 1.033 180 L HN 1.090 nan 8.230 nan 0.000 0.450 181 G N 0.721 109.469 108.800 -0.088 0.000 2.182 181 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 181 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 181 G C -0.044 174.829 174.900 -0.045 0.000 1.042 181 G CA 0.203 45.275 45.100 -0.047 0.000 0.775 181 G HN 0.534 nan 8.290 nan 0.000 0.501 182 D N 0.302 120.657 120.400 -0.075 0.000 2.382 182 D HA 0.331 4.971 4.640 -0.000 0.000 0.240 182 D C -2.101 174.168 176.300 -0.053 0.000 1.146 182 D CA -1.134 52.828 54.000 -0.063 0.000 0.897 182 D CB 1.354 42.099 40.800 -0.092 0.000 1.197 182 D HN 0.275 nan 8.370 nan 0.000 0.432 183 P HA 0.235 nan 4.420 nan 0.000 0.278 183 P C -0.115 177.163 177.300 -0.038 0.000 1.238 183 P CA -0.472 62.608 63.100 -0.033 0.000 0.794 183 P CB 1.196 32.881 31.700 -0.024 0.000 0.955 184 I N -0.707 119.843 120.570 -0.033 0.000 2.750 184 I HA 0.615 4.785 4.170 -0.000 0.000 0.308 184 I C -2.535 173.568 176.117 -0.023 0.000 1.016 184 I CA -3.454 57.827 61.300 -0.031 0.000 1.098 184 I CB 1.072 39.054 38.000 -0.031 0.000 1.279 184 I HN 0.047 nan 8.210 nan 0.000 0.454 185 P HA 0.363 nan 4.420 nan 0.000 0.266 185 P C -0.927 176.365 177.300 -0.014 0.000 1.215 185 P CA 0.104 63.194 63.100 -0.017 0.000 0.763 185 P CB 0.586 32.277 31.700 -0.015 0.000 0.806 186 A N 3.469 126.282 122.820 -0.013 0.000 2.605 186 A HA 0.756 5.076 4.320 -0.000 0.000 0.294 186 A C -1.119 176.460 177.584 -0.009 0.000 1.062 186 A CA -0.686 51.345 52.037 -0.011 0.000 0.682 186 A CB 1.173 20.166 19.000 -0.012 0.000 1.278 186 A HN 0.590 nan 8.150 nan 0.000 0.410 187 I N -0.988 119.577 120.570 -0.008 0.000 2.686 187 I HA 0.968 5.138 4.170 -0.000 0.000 0.295 187 I C -0.145 175.969 176.117 -0.006 0.000 1.114 187 I CA -0.728 60.569 61.300 -0.006 0.000 1.038 187 I CB 2.269 40.266 38.000 -0.006 0.000 1.238 187 I HN 1.080 nan 8.210 nan 0.000 0.420 188 G N 4.128 112.925 108.800 -0.005 0.000 2.684 188 G HA2 0.469 4.429 3.960 -0.000 0.000 0.290 188 G HA3 0.469 4.429 3.960 -0.000 0.000 0.290 188 G C -0.148 174.750 174.900 -0.004 0.000 1.425 188 G CA -0.863 44.234 45.100 -0.004 0.000 0.822 188 G HN 0.710 nan 8.290 nan 0.000 0.482 189 L N -0.483 120.738 121.223 -0.004 0.000 2.156 189 L HA 0.082 4.421 4.340 -0.000 0.000 0.208 189 L C 0.814 177.682 176.870 -0.003 0.000 1.095 189 L CA 0.620 55.458 54.840 -0.003 0.000 0.770 189 L CB 0.088 42.145 42.059 -0.003 0.000 0.914 189 L HN 0.371 nan 8.230 nan 0.000 0.439 190 D N 0.787 121.185 120.400 -0.003 0.000 2.317 190 D HA 0.071 4.711 4.640 -0.000 0.000 0.252 190 D C -1.472 174.827 176.300 -0.002 0.000 1.174 190 D CA -1.883 52.116 54.000 -0.003 0.000 0.866 190 D CB 1.657 42.455 40.800 -0.003 0.000 1.127 190 D HN -0.012 nan 8.370 nan 0.000 0.467 191 P HA -0.046 nan 4.420 nan 0.000 0.230 191 P C 0.510 177.810 177.300 0.000 0.000 1.158 191 P CA 0.586 63.685 63.100 -0.001 0.000 0.769 191 P CB 0.471 32.171 31.700 -0.000 0.000 0.807 192 K N -0.915 119.485 120.400 0.000 0.000 2.404 192 K HA 0.178 4.498 4.320 -0.000 0.000 0.194 192 K C 1.271 177.871 176.600 0.000 0.000 1.023 192 K CA -0.304 55.983 56.287 0.001 0.000 1.094 192 K CB -0.087 32.414 32.500 0.002 0.000 0.841 192 K HN 0.207 nan 8.250 nan 0.000 0.523 193 M N 1.947 121.546 119.600 -0.001 0.000 2.250 193 M HA 0.011 4.491 4.480 -0.000 0.000 0.337 193 M C -0.903 175.396 176.300 -0.002 0.000 1.161 193 M CA 0.669 55.968 55.300 -0.002 0.000 1.088 193 M CB 0.550 33.148 32.600 -0.004 0.000 1.639 193 M HN -0.227 nan 8.290 nan 0.000 0.447 194 V N 4.052 123.964 119.914 -0.003 0.000 2.760 194 V HA 0.828 4.948 4.120 -0.000 0.000 0.309 194 V C -0.827 175.263 176.094 -0.007 0.000 1.077 194 V CA -0.790 61.508 62.300 -0.004 0.000 0.910 194 V CB 1.719 33.542 31.823 -0.000 0.000 1.008 194 V HN 0.966 nan 8.190 nan 0.000 0.424 195 A N 2.999 125.813 122.820 -0.011 0.000 2.402 195 A HA 0.940 5.259 4.320 -0.000 0.000 0.291 195 A C -0.320 177.250 177.584 -0.022 0.000 1.051 195 A CA -0.187 51.840 52.037 -0.016 0.000 0.716 195 A CB 1.829 20.819 19.000 -0.016 0.000 1.223 195 A HN 1.064 nan 8.150 nan 0.000 0.425 196 T N -1.969 112.568 114.554 -0.028 0.000 2.864 196 T HA 0.571 4.921 4.350 -0.000 0.000 0.299 196 T C -0.781 173.887 174.700 -0.053 0.000 1.166 196 T CA -0.699 61.378 62.100 -0.038 0.000 1.007 196 T CB 1.344 70.194 68.868 -0.031 0.000 1.219 196 T HN 1.184 nan 8.240 nan 0.000 0.506 197 C N 2.684 121.942 119.300 -0.070 0.000 2.239 197 C HA 0.614 5.074 4.460 -0.000 0.000 0.325 197 C C -0.443 174.488 174.990 -0.098 0.000 1.231 197 C CA -0.418 58.548 59.018 -0.086 0.000 1.652 197 C CB -1.413 26.266 27.740 -0.101 0.000 2.284 197 C HN 0.865 nan 8.230 nan 0.000 0.499 198 D N 3.004 123.349 120.400 -0.092 0.000 2.340 198 D HA 0.257 4.897 4.640 -0.000 0.000 0.251 198 D C 0.037 176.296 176.300 -0.069 0.000 1.080 198 D CA 0.019 53.974 54.000 -0.076 0.000 0.971 198 D CB 1.149 41.908 40.800 -0.068 0.000 1.137 198 D HN 0.522 nan 8.370 nan 0.000 0.475 199 S N -0.198 115.472 115.700 -0.049 0.000 2.498 199 S HA 0.180 4.650 4.470 -0.000 0.000 0.281 199 S C 1.056 175.659 174.600 0.004 0.000 1.265 199 S CA -0.258 57.906 58.200 -0.061 0.000 1.071 199 S CB 0.363 63.508 63.200 -0.091 0.000 0.894 199 S HN 0.529 nan 8.310 nan 0.000 0.491 200 S N 1.294 117.000 115.700 0.011 0.000 2.918 200 S HA 0.129 4.598 4.470 -0.000 0.000 0.264 200 S C -0.363 174.287 174.600 0.083 0.000 1.078 200 S CA -0.500 57.739 58.200 0.064 0.000 0.918 200 S CB -0.428 62.781 63.200 0.015 0.000 0.882 200 S HN 0.547 nan 8.310 nan 0.000 0.466 201 D N 3.352 123.794 120.400 0.070 0.000 2.525 201 D HA 0.276 4.916 4.640 -0.000 0.000 0.235 201 D C 0.157 176.529 176.300 0.120 0.000 1.137 201 D CA 0.672 54.729 54.000 0.095 0.000 0.868 201 D CB -0.002 40.867 40.800 0.114 0.000 1.180 201 D HN 0.194 nan 8.370 nan 0.000 0.465 202 R N -0.484 120.078 120.500 0.103 0.000 3.184 202 R HA -0.103 4.237 4.340 -0.000 0.000 0.257 202 R C -2.444 173.899 176.300 0.072 0.000 0.999 202 R CA -0.008 56.147 56.100 0.091 0.000 0.670 202 R CB -1.888 28.495 30.300 0.138 0.000 1.197 202 R HN 0.470 nan 8.270 nan 0.000 0.419 203 P HA 0.044 nan 4.420 nan 0.000 0.272 203 P C -0.296 176.990 177.300 -0.024 0.000 1.223 203 P CA -0.021 63.099 63.100 0.033 0.000 0.784 203 P CB 0.703 32.429 31.700 0.044 0.000 0.923 204 R N 1.422 121.886 120.500 -0.060 0.000 2.407 204 R HA 0.523 4.863 4.340 -0.000 0.000 0.303 204 R C -1.283 174.902 176.300 -0.192 0.000 0.981 204 R CA -0.724 55.284 56.100 -0.153 0.000 0.905 204 R CB 0.914 31.103 30.300 -0.185 0.000 1.099 204 R HN 0.271 nan 8.270 nan 0.000 0.459 205 V N 5.134 124.898 119.914 -0.251 0.000 2.588 205 V HA 0.389 4.509 4.120 -0.000 0.000 0.304 205 V C -1.263 174.678 176.094 -0.256 0.000 1.042 205 V CA -0.723 61.468 62.300 -0.181 0.000 0.877 205 V CB 1.545 33.313 31.823 -0.092 0.000 0.996 205 V HN 0.689 nan 8.190 nan 0.000 0.425 206 Y N 1.556 121.829 120.300 -0.045 0.000 2.377 206 Y HA 0.635 5.184 4.550 -0.000 0.000 0.339 206 Y C 0.658 176.513 175.900 -0.076 0.000 1.011 206 Y CA -0.578 57.491 58.100 -0.050 0.000 1.093 206 Y CB 2.210 40.646 38.460 -0.041 0.000 1.201 206 Y HN 0.512 nan 8.280 nan 0.000 0.455 207 T N 5.098 119.691 114.554 0.066 0.000 2.792 207 T HA 0.629 4.979 4.350 -0.000 0.000 0.280 207 T C -0.637 174.013 174.700 -0.083 0.000 0.990 207 T CA -0.517 61.566 62.100 -0.029 0.000 0.960 207 T CB 0.417 69.260 68.868 -0.042 0.000 0.939 207 T HN 0.374 nan 8.240 nan 0.000 0.439 208 I N 2.614 123.077 120.570 -0.178 0.000 2.447 208 I HA 0.296 4.465 4.170 -0.000 0.000 0.287 208 I C 0.034 175.951 176.117 -0.334 0.000 1.023 208 I CA -0.694 60.420 61.300 -0.311 0.000 1.083 208 I CB 2.106 39.783 38.000 -0.538 0.000 1.245 208 I HN 0.478 nan 8.210 nan 0.000 0.434 209 T N 5.536 119.927 114.554 -0.272 0.000 2.891 209 T HA 0.274 4.624 4.350 -0.000 0.000 0.315 209 T C 1.090 175.634 174.700 -0.260 0.000 1.054 209 T CA -0.368 61.602 62.100 -0.217 0.000 0.958 209 T CB 1.317 70.105 68.868 -0.132 0.000 1.008 209 T HN 0.748 nan 8.240 nan 0.000 0.521 210 A N 2.731 125.363 122.820 -0.314 0.000 2.066 210 A HA 0.562 4.882 4.320 -0.000 0.000 0.218 210 A C 1.205 178.743 177.584 -0.076 0.000 1.157 210 A CA 0.611 52.501 52.037 -0.245 0.000 0.670 210 A CB 0.056 18.994 19.000 -0.104 0.000 0.804 210 A HN 0.918 nan 8.150 nan 0.000 0.453 211 A N -0.913 121.869 122.820 -0.064 0.000 2.555 211 A HA 0.538 4.857 4.320 -0.000 0.000 0.297 211 A C -1.906 175.685 177.584 0.011 0.000 1.060 211 A CA -0.305 51.739 52.037 0.012 0.000 0.710 211 A CB 1.003 20.041 19.000 0.064 0.000 1.282 211 A HN 0.028 nan 8.150 nan 0.000 0.399 212 D N 2.158 122.594 120.400 0.061 0.000 2.400 212 D HA 0.414 5.054 4.640 -0.000 0.000 0.272 212 D C -0.672 175.675 176.300 0.079 0.000 1.220 212 D CA 0.296 54.320 54.000 0.041 0.000 0.897 212 D CB 0.191 41.005 40.800 0.025 0.000 1.134 212 D HN 0.465 nan 8.370 nan 0.000 0.507 213 D N 1.791 122.235 120.400 0.074 0.000 2.775 213 D HA -0.281 4.359 4.640 -0.000 0.000 0.235 213 D C -0.483 175.892 176.300 0.124 0.000 1.120 213 D CA 0.404 54.454 54.000 0.084 0.000 0.708 213 D CB -1.785 39.054 40.800 0.065 0.000 1.084 213 D HN 0.478 nan 8.370 nan 0.000 0.434 214 Y N 1.546 121.891 120.300 0.075 0.000 2.465 214 Y HA 0.186 4.736 4.550 -0.000 0.000 0.331 214 Y C 0.441 176.432 175.900 0.151 0.000 1.102 214 Y CA 0.107 58.275 58.100 0.113 0.000 1.358 214 Y CB 0.623 39.174 38.460 0.150 0.000 1.213 214 Y HN -0.078 nan 8.280 nan 0.000 0.525 215 Q N 7.850 127.193 119.800 -0.762 0.000 2.331 215 Q HA 0.193 4.533 4.340 -0.000 0.000 0.257 215 Q C -1.304 174.161 176.000 -0.893 0.000 0.957 215 Q CA -0.396 55.055 55.803 -0.587 0.000 0.923 215 Q CB 1.451 29.994 28.738 -0.325 0.000 1.212 215 Q HN 0.726 nan 8.270 nan 0.000 0.443 216 F N 1.315 120.743 119.950 -0.869 0.000 2.450 216 F HA 0.581 5.108 4.527 -0.000 0.000 0.332 216 F C -0.576 174.850 175.800 -0.622 0.000 1.093 216 F CA -0.593 56.881 58.000 -0.878 0.000 1.003 216 F CB 1.785 39.802 39.000 -1.637 0.000 1.151 216 F HN 0.363 nan 8.300 nan 0.000 0.474 217 S N 3.851 118.645 115.700 -1.509 0.000 2.562 217 S HA 0.642 5.111 4.470 -0.000 0.000 0.274 217 S C -1.510 172.455 174.600 -1.058 0.000 1.160 217 S CA -0.404 57.142 58.200 -1.088 0.000 0.933 217 S CB 1.181 64.068 63.200 -0.521 0.000 1.100 217 S HN 1.008 nan 8.310 nan 0.000 0.468 218 S N 2.813 118.059 115.700 -0.755 0.000 2.552 218 S HA 0.405 4.875 4.470 -0.000 0.000 0.272 218 S C -1.634 172.889 174.600 -0.129 0.000 1.150 218 S CA -0.530 57.442 58.200 -0.379 0.000 0.849 218 S CB 1.701 64.723 63.200 -0.296 0.000 1.113 218 S HN 0.827 nan 8.310 nan 0.000 0.458 219 Q N 2.410 122.176 119.800 -0.057 0.000 2.364 219 Q HA 0.163 4.503 4.340 -0.000 0.000 0.267 219 Q C -0.478 175.578 176.000 0.094 0.000 0.999 219 Q CA -0.120 55.697 55.803 0.025 0.000 0.886 219 Q CB 0.346 29.095 28.738 0.017 0.000 1.243 219 Q HN 0.765 nan 8.270 nan 0.000 0.415 220 Y N 2.820 123.131 120.300 0.018 0.000 2.410 220 Y HA -0.126 4.424 4.550 -0.000 0.000 0.356 220 Y C -0.390 175.533 175.900 0.038 0.000 1.259 220 Y CA 0.976 59.100 58.100 0.041 0.000 1.518 220 Y CB 0.509 38.989 38.460 0.033 0.000 1.350 220 Y HN 0.721 nan 8.280 nan 0.000 0.699 221 Q N 1.638 120.793 119.800 -1.074 0.000 2.599 221 Q HA 0.156 4.495 4.340 -0.000 0.000 0.248 221 Q C -1.571 173.826 176.000 -1.004 0.000 0.964 221 Q CA -0.431 54.966 55.803 -0.678 0.000 1.011 221 Q CB 1.294 29.856 28.738 -0.294 0.000 1.592 221 Q HN 0.803 nan 8.270 nan 0.000 0.443 222 S N 1.109 116.495 115.700 -0.523 0.000 2.537 222 S HA 0.434 4.904 4.470 -0.000 0.000 0.286 222 S C 1.098 175.582 174.600 -0.193 0.000 1.299 222 S CA 1.942 59.984 58.200 -0.263 0.000 1.067 222 S CB 0.160 63.343 63.200 -0.029 0.000 0.864 222 S HN 1.138 nan 8.310 nan 0.000 0.494 223 G N 2.864 111.587 108.800 -0.128 0.000 2.194 223 G HA2 0.105 4.065 3.960 -0.000 0.000 0.236 223 G HA3 0.105 4.065 3.960 -0.000 0.000 0.236 223 G C 1.159 176.010 174.900 -0.081 0.000 0.987 223 G CA 0.227 45.282 45.100 -0.075 0.000 0.635 223 G HN 2.204 nan 8.290 nan 0.000 0.520 224 G N -2.159 106.552 108.800 -0.148 0.000 2.758 224 G HA2 0.253 4.213 3.960 -0.000 0.000 0.686 224 G HA3 0.253 4.213 3.960 -0.000 0.000 0.686 224 G C -0.358 174.513 174.900 -0.050 0.000 1.389 224 G CA 0.005 45.056 45.100 -0.082 0.000 0.845 224 G HN 1.528 nan 8.290 nan 0.000 0.572 225 V N 1.248 121.180 119.914 0.031 0.000 2.398 225 V HA 0.681 4.801 4.120 -0.000 0.000 0.286 225 V C 0.758 176.906 176.094 0.089 0.000 1.026 225 V CA -0.101 62.251 62.300 0.087 0.000 0.868 225 V CB 1.615 33.568 31.823 0.217 0.000 0.982 225 V HN 0.993 nan 8.190 nan 0.000 0.443 226 T N 6.616 121.209 114.554 0.065 0.000 2.859 226 T HA 0.769 5.119 4.350 -0.000 0.000 0.281 226 T C -0.278 174.462 174.700 0.067 0.000 1.005 226 T CA -0.149 61.979 62.100 0.047 0.000 1.025 226 T CB 1.064 69.945 68.868 0.021 0.000 0.977 226 T HN 0.685 nan 8.240 nan 0.000 0.458 227 I N -0.978 119.627 120.570 0.058 0.000 2.969 227 I HA 0.703 4.873 4.170 -0.000 0.000 0.307 227 I C -0.833 175.300 176.117 0.027 0.000 1.149 227 I CA -0.926 60.418 61.300 0.073 0.000 1.008 227 I CB 2.628 40.715 38.000 0.145 0.000 1.232 227 I HN 0.355 nan 8.210 nan 0.000 0.435 228 T N 4.465 119.016 114.554 -0.005 0.000 2.963 228 T HA 0.278 4.628 4.350 -0.000 0.000 0.343 228 T C 0.702 175.363 174.700 -0.066 0.000 1.146 228 T CA -0.274 61.782 62.100 -0.073 0.000 1.016 228 T CB 1.060 69.859 68.868 -0.114 0.000 1.046 228 T HN 0.614 nan 8.240 nan 0.000 0.496 229 L N 3.629 124.823 121.223 -0.048 0.000 2.043 229 L HA 0.104 4.444 4.340 -0.000 0.000 0.212 229 L C 0.264 177.163 176.870 0.049 0.000 1.075 229 L CA 1.944 56.779 54.840 -0.008 0.000 0.752 229 L CB -0.231 41.892 42.059 0.107 0.000 0.891 229 L HN 0.731 nan 8.230 nan 0.000 0.432 230 F N -3.933 115.992 119.950 -0.041 0.000 2.741 230 F HA 0.623 5.150 4.527 -0.000 0.000 0.311 230 F C -0.777 175.004 175.800 -0.032 0.000 1.149 230 F CA -1.007 56.965 58.000 -0.048 0.000 0.930 230 F CB 0.702 39.667 39.000 -0.057 0.000 1.312 230 F HN -0.353 nan 8.300 nan 0.000 0.450 231 S N 1.161 116.940 115.700 0.133 0.000 2.572 231 S HA 0.899 5.369 4.470 -0.000 0.000 0.274 231 S C -1.459 173.262 174.600 0.201 0.000 1.150 231 S CA 0.107 58.330 58.200 0.039 0.000 0.944 231 S CB 1.213 64.386 63.200 -0.044 0.000 1.071 231 S HN 1.632 nan 8.310 nan 0.000 0.479 232 A N 3.957 126.889 122.820 0.187 0.000 2.515 232 A HA 0.727 5.047 4.320 -0.000 0.000 0.298 232 A C -1.076 176.509 177.584 0.002 0.000 1.059 232 A CA -0.884 51.214 52.037 0.101 0.000 0.698 232 A CB 1.141 20.199 19.000 0.098 0.000 1.289 232 A HN 0.725 nan 8.150 nan 0.000 0.404 233 N N 1.266 119.950 118.700 -0.026 0.000 2.458 233 N HA 0.577 5.317 4.740 -0.000 0.000 0.270 233 N C -0.377 175.026 175.510 -0.178 0.000 1.102 233 N CA 0.285 53.304 53.050 -0.051 0.000 0.967 233 N CB 0.950 39.440 38.487 0.005 0.000 1.078 233 N HN 0.749 nan 8.380 nan 0.000 0.471 234 I N -2.038 118.396 120.570 -0.226 0.000 3.195 234 I HA 0.570 4.740 4.170 -0.000 0.000 0.313 234 I C -1.245 174.810 176.117 -0.104 0.000 1.237 234 I CA -0.953 60.059 61.300 -0.479 0.000 0.963 234 I CB 2.780 40.292 38.000 -0.813 0.000 1.278 234 I HN 0.047 nan 8.210 nan 0.000 0.460 235 D N 2.137 122.578 120.400 0.068 0.000 2.649 235 D HA 0.724 5.364 4.640 -0.000 0.000 0.249 235 D C -1.182 175.186 176.300 0.114 0.000 1.112 235 D CA -0.238 53.833 54.000 0.118 0.000 0.850 235 D CB 2.453 43.356 40.800 0.172 0.000 1.399 235 D HN 0.912 nan 8.370 nan 0.000 0.503 236 A N 2.078 124.931 122.820 0.055 0.000 2.540 236 A HA 0.527 4.846 4.320 -0.000 0.000 0.297 236 A C -0.345 177.229 177.584 -0.017 0.000 1.056 236 A CA -0.497 51.561 52.037 0.035 0.000 0.700 236 A CB 0.996 20.017 19.000 0.035 0.000 1.280 236 A HN 0.573 nan 8.150 nan 0.000 0.398 237 I N 0.474 121.020 120.570 -0.041 0.000 4.338 237 I HA 0.116 4.286 4.170 -0.000 0.000 0.315 237 I C 1.064 177.158 176.117 -0.040 0.000 1.262 237 I CA 1.114 62.347 61.300 -0.112 0.000 1.298 237 I CB 0.889 38.734 38.000 -0.259 0.000 1.257 237 I HN 0.824 nan 8.210 nan 0.000 0.444 238 T N -1.707 112.865 114.554 0.030 0.000 2.773 238 T HA 0.396 4.746 4.350 -0.000 0.000 0.278 238 T C 0.233 174.983 174.700 0.084 0.000 1.011 238 T CA -0.511 61.630 62.100 0.067 0.000 1.014 238 T CB 1.261 70.202 68.868 0.122 0.000 1.293 238 T HN 0.116 nan 8.240 nan 0.000 0.554 239 S N 0.590 116.357 115.700 0.113 0.000 2.571 239 S HA 0.278 4.747 4.470 -0.000 0.000 0.298 239 S C 0.058 174.790 174.600 0.220 0.000 1.280 239 S CA -0.278 58.024 58.200 0.170 0.000 1.052 239 S CB -1.081 62.233 63.200 0.190 0.000 0.799 239 S HN 1.255 nan 8.310 nan 0.000 0.501 240 L N -0.584 120.727 121.223 0.147 0.000 2.479 240 L HA 0.926 5.266 4.340 -0.000 0.000 0.255 240 L C -0.808 176.076 176.870 0.024 0.000 1.026 240 L CA -1.088 53.715 54.840 -0.061 0.000 0.842 240 L CB 1.953 43.992 42.059 -0.033 0.000 1.444 240 L HN 0.794 nan 8.230 nan 0.000 0.409 241 S N 0.206 115.868 115.700 -0.064 0.000 2.548 241 S HA 0.837 5.307 4.470 -0.000 0.000 0.286 241 S C -0.798 173.824 174.600 0.036 0.000 1.098 241 S CA -0.659 57.578 58.200 0.061 0.000 0.930 241 S CB 1.867 65.163 63.200 0.160 0.000 1.070 241 S HN 0.619 nan 8.310 nan 0.000 0.480 242 I N 1.518 122.134 120.570 0.076 0.000 2.418 242 I HA 0.685 4.855 4.170 -0.000 0.000 0.287 242 I C 0.427 176.617 176.117 0.122 0.000 1.008 242 I CA -0.434 60.917 61.300 0.085 0.000 1.104 242 I CB 1.861 39.934 38.000 0.121 0.000 1.264 242 I HN 0.925 nan 8.210 nan 0.000 0.438 243 G N 3.023 111.867 108.800 0.074 0.000 2.658 243 G HA2 0.878 4.837 3.960 -0.000 0.000 0.292 243 G HA3 0.878 4.837 3.960 -0.000 0.000 0.292 243 G C -0.519 174.393 174.900 0.021 0.000 1.320 243 G CA -0.460 44.700 45.100 0.100 0.000 0.933 243 G HN 0.995 nan 8.290 nan 0.000 0.476 244 G N -0.794 108.053 108.800 0.079 0.000 2.318 244 G HA2 0.514 4.474 3.960 -0.000 0.000 0.367 244 G HA3 0.514 4.474 3.960 -0.000 0.000 0.367 244 G C -0.752 174.262 174.900 0.189 0.000 1.260 244 G CA 0.474 45.577 45.100 0.004 0.000 1.055 244 G HN 1.753 nan 8.290 nan 0.000 0.484 245 E N -1.528 118.731 120.200 0.099 0.000 2.388 245 E HA 0.593 4.943 4.350 -0.000 0.000 0.282 245 E C -1.754 174.978 176.600 0.220 0.000 1.026 245 E CA -1.087 55.513 56.400 0.335 0.000 0.820 245 E CB 1.146 30.977 29.700 0.219 0.000 1.226 245 E HN 0.727 nan 8.360 nan 0.000 0.432 246 L N 2.282 123.733 121.223 0.380 0.000 2.317 246 L HA 0.637 4.977 4.340 -0.000 0.000 0.281 246 L C -0.800 176.104 176.870 0.056 0.000 1.024 246 L CA -1.381 53.544 54.840 0.141 0.000 0.810 246 L CB 1.934 44.135 42.059 0.238 0.000 1.240 246 L HN 0.471 nan 8.230 nan 0.000 0.427 247 V N 3.095 122.917 119.914 -0.154 0.000 2.417 247 V HA 0.419 4.539 4.120 -0.000 0.000 0.291 247 V C -0.526 175.353 176.094 -0.358 0.000 1.024 247 V CA -0.444 61.779 62.300 -0.129 0.000 0.861 247 V CB 1.472 33.209 31.823 -0.144 0.000 0.985 247 V HN 0.358 nan 8.190 nan 0.000 0.436 248 F N 2.923 122.785 119.950 -0.146 0.000 2.450 248 F HA 0.603 5.130 4.527 -0.000 0.000 0.332 248 F C 0.465 176.276 175.800 0.020 0.000 1.093 248 F CA -0.395 57.536 58.000 -0.115 0.000 1.003 248 F CB 1.334 40.218 39.000 -0.193 0.000 1.151 248 F HN 0.474 nan 8.300 nan 0.000 0.474 249 H N -0.016 119.219 119.070 0.276 0.000 2.637 249 H HA 0.633 5.189 4.556 -0.000 0.000 0.363 249 H C -0.712 174.789 175.328 0.289 0.000 1.131 249 H CA -0.888 55.294 56.048 0.223 0.000 1.183 249 H CB 2.436 32.291 29.762 0.155 0.000 1.637 249 H HN 0.575 nan 8.280 nan 0.000 0.531 250 T N 0.114 114.879 114.554 0.350 0.000 2.885 250 T HA 0.162 4.512 4.350 -0.000 0.000 0.322 250 T C 0.117 174.929 174.700 0.187 0.000 1.387 250 T CA -0.489 61.788 62.100 0.294 0.000 1.041 250 T CB 1.163 70.228 68.868 0.327 0.000 1.287 250 T HN 0.652 nan 8.240 nan 0.000 0.491 251 S N 0.770 116.563 115.700 0.155 0.000 2.526 251 S HA 0.295 4.765 4.470 -0.000 0.000 0.220 251 S C 0.465 175.133 174.600 0.114 0.000 1.017 251 S CA -0.212 58.052 58.200 0.107 0.000 0.930 251 S CB 0.235 63.481 63.200 0.077 0.000 0.856 251 S HN 0.510 nan 8.310 nan 0.000 0.497 252 V N 3.935 123.932 119.914 0.138 0.000 2.546 252 V HA 0.277 4.396 4.120 -0.000 0.000 0.284 252 V C 0.446 176.640 176.094 0.166 0.000 1.050 252 V CA -0.642 61.740 62.300 0.138 0.000 0.981 252 V CB 0.743 32.648 31.823 0.137 0.000 0.990 252 V HN 0.532 nan 8.190 nan 0.000 0.474 253 H N 3.118 122.226 119.070 0.063 0.000 2.488 253 H HA 0.406 4.962 4.556 -0.000 0.000 0.347 253 H C 1.078 176.438 175.328 0.054 0.000 1.174 253 H CA 0.437 56.517 56.048 0.053 0.000 1.307 253 H CB 1.623 31.404 29.762 0.033 0.000 1.517 253 H HN 0.886 nan 8.280 nan 0.000 0.554 254 G N 2.935 111.237 108.800 -0.830 0.000 2.153 254 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.252 254 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.252 254 G C 0.079 174.873 174.900 -0.176 0.000 0.994 254 G CA 0.458 45.217 45.100 -0.568 0.000 0.698 254 G HN 0.494 nan 8.290 nan 0.000 0.521 255 L N 0.197 121.379 121.223 -0.068 0.000 2.350 255 L HA 0.702 5.042 4.340 -0.000 0.000 0.275 255 L C 0.658 177.519 176.870 -0.014 0.000 1.099 255 L CA -0.118 54.742 54.840 0.034 0.000 0.808 255 L CB 1.629 43.777 42.059 0.148 0.000 1.149 255 L HN 0.357 nan 8.230 nan 0.000 0.442 256 A N 4.377 127.192 122.820 -0.009 0.000 2.414 256 A HA 0.808 5.128 4.320 -0.000 0.000 0.306 256 A C -1.028 176.497 177.584 -0.099 0.000 1.054 256 A CA -0.553 51.443 52.037 -0.068 0.000 0.724 256 A CB 1.442 20.411 19.000 -0.052 0.000 1.267 256 A HN 0.613 nan 8.150 nan 0.000 0.418 257 L N 1.391 122.492 121.223 -0.203 0.000 2.334 257 L HA 0.545 4.885 4.340 -0.000 0.000 0.273 257 L C -1.096 175.645 176.870 -0.214 0.000 1.013 257 L CA -0.890 53.785 54.840 -0.274 0.000 0.816 257 L CB 2.035 43.755 42.059 -0.565 0.000 1.278 257 L HN 0.595 nan 8.230 nan 0.000 0.431 258 D N 2.225 122.523 120.400 -0.170 0.000 2.593 258 D HA 0.597 5.237 4.640 -0.000 0.000 0.251 258 D C -0.828 175.398 176.300 -0.123 0.000 1.140 258 D CA -0.085 53.837 54.000 -0.129 0.000 0.855 258 D CB 2.357 43.112 40.800 -0.075 0.000 1.267 258 D HN 0.564 nan 8.370 nan 0.000 0.532 259 A N 1.846 124.583 122.820 -0.138 0.000 2.355 259 A HA 0.783 5.103 4.320 -0.000 0.000 0.317 259 A C -0.390 177.141 177.584 -0.088 0.000 1.094 259 A CA -0.498 51.481 52.037 -0.097 0.000 0.764 259 A CB 1.481 20.407 19.000 -0.125 0.000 1.230 259 A HN 0.331 nan 8.150 nan 0.000 0.448 260 T N 2.247 116.782 114.554 -0.032 0.000 2.921 260 T HA 0.500 4.850 4.350 -0.000 0.000 0.297 260 T C -0.682 173.973 174.700 -0.076 0.000 1.013 260 T CA -0.073 61.959 62.100 -0.112 0.000 0.990 260 T CB 0.957 69.715 68.868 -0.184 0.000 1.023 260 T HN 0.490 nan 8.240 nan 0.000 0.447 261 I N 3.043 123.529 120.570 -0.140 0.000 2.385 261 I HA 0.457 4.627 4.170 -0.000 0.000 0.294 261 I C -1.113 174.880 176.117 -0.206 0.000 0.988 261 I CA -0.604 60.675 61.300 -0.035 0.000 1.265 261 I CB 0.897 38.940 38.000 0.071 0.000 1.388 261 I HN 0.582 nan 8.210 nan 0.000 0.480 262 Y N 6.158 126.434 120.300 -0.039 0.000 2.409 262 Y HA 0.574 5.124 4.550 -0.000 0.000 0.343 262 Y C -0.537 175.343 175.900 -0.034 0.000 0.973 262 Y CA -0.769 57.307 58.100 -0.039 0.000 1.064 262 Y CB 1.462 39.887 38.460 -0.057 0.000 1.207 262 Y HN 0.242 nan 8.280 nan 0.000 0.452 263 L N 5.119 126.402 121.223 0.101 0.000 2.305 263 L HA 0.497 4.837 4.340 -0.000 0.000 0.284 263 L C -0.927 175.977 176.870 0.058 0.000 1.013 263 L CA -0.651 54.223 54.840 0.057 0.000 0.819 263 L CB 0.920 42.995 42.059 0.027 0.000 1.227 263 L HN 0.455 nan 8.230 nan 0.000 0.417 264 I N 2.226 122.820 120.570 0.039 0.000 2.437 264 I HA 0.441 4.611 4.170 -0.000 0.000 0.298 264 I C 0.894 177.024 176.117 0.021 0.000 0.984 264 I CA -0.240 61.076 61.300 0.026 0.000 1.214 264 I CB 1.443 39.444 38.000 0.002 0.000 1.365 264 I HN 0.557 nan 8.210 nan 0.000 0.469 265 G N 3.142 111.955 108.800 0.022 0.000 2.588 265 G HA2 0.200 4.160 3.960 -0.000 0.000 0.281 265 G HA3 0.200 4.160 3.960 -0.000 0.000 0.281 265 G C 0.359 175.303 174.900 0.074 0.000 1.236 265 G CA -0.311 44.816 45.100 0.045 0.000 0.969 265 G HN 0.562 nan 8.290 nan 0.000 0.504 266 F N 0.523 120.433 119.950 -0.066 0.000 2.269 266 F HA -0.091 4.436 4.527 -0.000 0.000 0.301 266 F C 2.103 177.802 175.800 -0.168 0.000 1.082 266 F CA 1.785 59.678 58.000 -0.179 0.000 1.360 266 F CB 0.209 38.966 39.000 -0.404 0.000 1.041 266 F HN 0.408 nan 8.300 nan 0.000 0.512 267 D N -1.101 119.246 120.400 -0.089 0.000 2.325 267 D HA 0.171 4.811 4.640 -0.000 0.000 0.225 267 D C 1.840 178.092 176.300 -0.081 0.000 1.096 267 D CA 0.675 54.616 54.000 -0.099 0.000 0.844 267 D CB -0.491 40.413 40.800 0.173 0.000 0.925 267 D HN 0.391 nan 8.370 nan 0.000 0.513 268 G N 0.270 109.013 108.800 -0.096 0.000 2.234 268 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 268 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 268 G C 0.606 175.489 174.900 -0.029 0.000 0.987 268 G CA 0.686 45.742 45.100 -0.072 0.000 0.625 268 G HN 0.827 nan 8.290 nan 0.000 0.532 269 T N -0.814 113.744 114.554 0.007 0.000 2.868 269 T HA 0.536 4.886 4.350 -0.000 0.000 0.292 269 T C 0.402 175.119 174.700 0.029 0.000 1.028 269 T CA 0.631 62.746 62.100 0.025 0.000 1.059 269 T CB 1.514 70.415 68.868 0.055 0.000 0.991 269 T HN 0.338 nan 8.240 nan 0.000 0.531 270 T N 2.284 116.865 114.554 0.044 0.000 2.761 270 T HA 0.327 4.677 4.350 -0.000 0.000 0.296 270 T C 1.264 175.998 174.700 0.057 0.000 0.934 270 T CA -0.701 61.445 62.100 0.077 0.000 1.091 270 T CB 0.947 69.895 68.868 0.133 0.000 0.896 270 T HN 0.546 nan 8.240 nan 0.000 0.515 271 V N 3.675 123.614 119.914 0.043 0.000 2.788 271 V HA 0.324 4.444 4.120 -0.000 0.000 0.241 271 V C 0.396 176.498 176.094 0.013 0.000 1.083 271 V CA 0.529 62.838 62.300 0.015 0.000 1.103 271 V CB 0.057 31.873 31.823 -0.011 0.000 0.800 271 V HN 0.649 nan 8.190 nan 0.000 0.476 272 I N 0.300 120.879 120.570 0.015 0.000 2.619 272 I HA 0.498 4.667 4.170 -0.000 0.000 0.292 272 I C -0.300 175.784 176.117 -0.056 0.000 1.100 272 I CA 0.030 61.322 61.300 -0.013 0.000 1.043 272 I CB 2.321 40.314 38.000 -0.012 0.000 1.239 272 I HN 0.218 nan 8.210 nan 0.000 0.420 273 T N 3.537 118.023 114.554 -0.113 0.000 2.861 273 T HA 0.783 5.133 4.350 -0.000 0.000 0.287 273 T C -0.530 174.043 174.700 -0.211 0.000 1.003 273 T CA -0.940 60.994 62.100 -0.277 0.000 0.977 273 T CB 1.895 70.566 68.868 -0.329 0.000 0.996 273 T HN 0.338 nan 8.240 nan 0.000 0.448 274 R N 1.322 121.677 120.500 -0.241 0.000 2.574 274 R HA 0.712 5.051 4.340 -0.000 0.000 0.288 274 R C -0.534 175.664 176.300 -0.171 0.000 1.004 274 R CA -0.683 55.326 56.100 -0.152 0.000 0.895 274 R CB 2.028 32.279 30.300 -0.082 0.000 1.191 274 R HN 0.992 nan 8.270 nan 0.000 0.444 275 A N 1.998 124.733 122.820 -0.142 0.000 2.401 275 A HA 0.371 4.690 4.320 -0.000 0.000 0.259 275 A C 0.741 178.237 177.584 -0.147 0.000 1.103 275 A CA -0.248 51.705 52.037 -0.141 0.000 0.789 275 A CB 0.648 19.579 19.000 -0.115 0.000 1.035 275 A HN 0.479 nan 8.150 nan 0.000 0.491 276 V N 1.123 120.925 119.914 -0.186 0.000 3.359 276 V HA 0.424 4.544 4.120 -0.000 0.000 0.245 276 V C 0.901 176.818 176.094 -0.294 0.000 1.247 276 V CA 1.325 63.453 62.300 -0.287 0.000 1.145 276 V CB 0.257 31.822 31.823 -0.430 0.000 0.906 276 V HN 1.146 nan 8.190 nan 0.000 0.464 277 A N -0.561 122.119 122.820 -0.233 0.000 2.455 277 A HA 0.785 5.105 4.320 -0.000 0.000 0.300 277 A C -0.697 176.789 177.584 -0.163 0.000 1.040 277 A CA -0.235 51.673 52.037 -0.214 0.000 0.697 277 A CB 2.009 20.852 19.000 -0.262 0.000 1.265 277 A HN 0.067 nan 8.150 nan 0.000 0.407 278 S N 2.041 117.658 115.700 -0.138 0.000 2.779 278 S HA 0.478 4.948 4.470 -0.000 0.000 0.293 278 S C -0.373 174.169 174.600 -0.097 0.000 1.150 278 S CA -0.050 58.087 58.200 -0.105 0.000 1.057 278 S CB 0.581 63.729 63.200 -0.085 0.000 1.021 278 S HN 1.031 nan 8.310 nan 0.000 0.485 279 D N 3.367 123.712 120.400 -0.092 0.000 2.686 279 D HA -0.233 4.406 4.640 -0.000 0.000 0.235 279 D C -0.162 176.080 176.300 -0.096 0.000 1.160 279 D CA 0.807 54.759 54.000 -0.080 0.000 0.645 279 D CB -1.271 39.496 40.800 -0.055 0.000 1.039 279 D HN 0.838 nan 8.370 nan 0.000 0.423 280 N N -0.215 118.403 118.700 -0.137 0.000 2.401 280 N HA 0.368 5.107 4.740 -0.000 0.000 0.255 280 N C 0.499 175.919 175.510 -0.150 0.000 1.110 280 N CA -0.022 52.937 53.050 -0.151 0.000 0.949 280 N CB 0.525 38.885 38.487 -0.211 0.000 1.110 280 N HN 0.230 nan 8.380 nan 0.000 0.490 281 G N 3.285 112.025 108.800 -0.101 0.000 2.432 281 G HA2 0.338 4.298 3.960 -0.000 0.000 0.257 281 G HA3 0.338 4.298 3.960 -0.000 0.000 0.257 281 G C -0.189 174.666 174.900 -0.075 0.000 1.238 281 G CA -0.529 44.522 45.100 -0.083 0.000 0.838 281 G HN 0.535 nan 8.290 nan 0.000 0.547 282 L N 1.648 122.835 121.223 -0.059 0.000 2.282 282 L HA 0.338 4.678 4.340 -0.000 0.000 0.288 282 L C 0.504 177.399 176.870 0.041 0.000 1.033 282 L CA -0.561 54.272 54.840 -0.012 0.000 0.807 282 L CB 1.650 43.713 42.059 0.007 0.000 1.209 282 L HN 0.356 nan 8.230 nan 0.000 0.423 283 T N 1.372 115.965 114.554 0.065 0.000 2.837 283 T HA 0.288 4.637 4.350 -0.000 0.000 0.285 283 T C 0.357 175.123 174.700 0.111 0.000 0.984 283 T CA -0.489 61.664 62.100 0.088 0.000 1.049 283 T CB 1.138 70.050 68.868 0.073 0.000 0.947 283 T HN 0.701 nan 8.240 nan 0.000 0.472 284 T N 0.569 115.194 114.554 0.118 0.000 2.900 284 T HA 0.424 4.774 4.350 -0.000 0.000 0.307 284 T C 1.426 176.169 174.700 0.071 0.000 1.065 284 T CA -0.076 62.089 62.100 0.108 0.000 1.105 284 T CB 0.477 69.412 68.868 0.110 0.000 0.979 284 T HN 0.998 nan 8.240 nan 0.000 0.544 285 G N 0.730 109.557 108.800 0.046 0.000 2.258 285 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.274 285 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.274 285 G C -0.181 174.711 174.900 -0.012 0.000 1.021 285 G CA 0.519 45.615 45.100 -0.007 0.000 0.798 285 G HN 0.845 nan 8.290 nan 0.000 0.507 286 I N -0.546 120.045 120.570 0.035 0.000 3.074 286 I HA 0.386 4.556 4.170 -0.000 0.000 0.310 286 I C -0.789 175.442 176.117 0.190 0.000 1.153 286 I CA -1.356 59.987 61.300 0.071 0.000 0.993 286 I CB 1.818 39.864 38.000 0.077 0.000 1.237 286 I HN -0.023 nan 8.210 nan 0.000 0.443 287 D N 4.200 124.729 120.400 0.214 0.000 2.336 287 D HA 0.147 4.787 4.640 -0.000 0.000 0.249 287 D C -0.615 175.801 176.300 0.193 0.000 1.213 287 D CA 0.118 54.299 54.000 0.303 0.000 0.870 287 D CB 0.355 41.287 40.800 0.220 0.000 1.076 287 D HN 0.330 nan 8.370 nan 0.000 0.483 288 N N 3.099 121.924 118.700 0.208 0.000 2.414 288 N HA 0.190 4.930 4.740 -0.000 0.000 0.256 288 N C -0.142 175.456 175.510 0.146 0.000 1.029 288 N CA -0.305 52.833 53.050 0.147 0.000 0.948 288 N CB 1.766 40.338 38.487 0.142 0.000 1.102 288 N HN 0.235 nan 8.380 nan 0.000 0.496 289 L N 2.525 123.806 121.223 0.096 0.000 2.276 289 L HA 0.426 4.766 4.340 -0.000 0.000 0.286 289 L C 0.448 177.361 176.870 0.071 0.000 1.061 289 L CA -0.198 54.699 54.840 0.094 0.000 0.807 289 L CB 1.120 43.220 42.059 0.068 0.000 1.177 289 L HN 0.395 nan 8.230 nan 0.000 0.429 290 M N 7.267 126.939 119.600 0.119 0.000 2.065 290 M HA 0.400 4.880 4.480 -0.000 0.000 0.332 290 M C -2.550 173.766 176.300 0.027 0.000 0.988 290 M CA -1.673 53.643 55.300 0.026 0.000 0.944 290 M CB 1.368 34.011 32.600 0.071 0.000 1.357 290 M HN 0.217 nan 8.290 nan 0.000 0.388 291 P HA 0.299 nan 4.420 nan 0.000 0.276 291 P C -1.404 175.841 177.300 -0.091 0.000 1.244 291 P CA -0.107 63.045 63.100 0.086 0.000 0.801 291 P CB 0.791 32.524 31.700 0.055 0.000 1.006 292 F N 0.722 120.684 119.950 0.020 0.000 2.467 292 F HA 0.385 4.911 4.527 -0.000 0.000 0.336 292 F C 0.872 176.682 175.800 0.018 0.000 1.123 292 F CA -0.381 57.631 58.000 0.020 0.000 0.964 292 F CB 1.264 40.283 39.000 0.031 0.000 1.136 292 F HN 0.149 nan 8.300 nan 0.000 0.447 293 N N 5.104 123.875 118.700 0.118 0.000 2.703 293 N HA 0.279 5.019 4.740 -0.000 0.000 0.283 293 N C -1.392 174.161 175.510 0.071 0.000 1.851 293 N CA -0.084 53.018 53.050 0.086 0.000 0.826 293 N CB 1.253 39.765 38.487 0.042 0.000 1.239 293 N HN 0.444 nan 8.380 nan 0.000 0.495 294 L N 0.483 121.767 121.223 0.102 0.000 2.309 294 L HA 0.646 4.986 4.340 -0.000 0.000 0.282 294 L C -0.039 176.879 176.870 0.080 0.000 1.036 294 L CA -0.990 53.897 54.840 0.078 0.000 0.806 294 L CB 2.019 44.132 42.059 0.089 0.000 1.220 294 L HN -0.201 nan 8.230 nan 0.000 0.429 295 V N 4.396 124.349 119.914 0.064 0.000 2.443 295 V HA 0.374 4.494 4.120 -0.000 0.000 0.293 295 V C -0.430 175.701 176.094 0.062 0.000 1.021 295 V CA -0.304 62.044 62.300 0.080 0.000 0.848 295 V CB 1.994 33.858 31.823 0.070 0.000 0.998 295 V HN 0.444 nan 8.190 nan 0.000 0.424 296 I N 8.861 129.474 120.570 0.072 0.000 2.330 296 I HA 0.418 4.588 4.170 -0.000 0.000 0.286 296 I C -2.005 174.149 176.117 0.062 0.000 1.025 296 I CA -2.197 59.134 61.300 0.052 0.000 1.197 296 I CB 1.710 39.733 38.000 0.039 0.000 1.358 296 I HN 0.413 nan 8.210 nan 0.000 0.467 297 P HA 0.131 nan 4.420 nan 0.000 0.274 297 P C 0.599 177.922 177.300 0.037 0.000 1.231 297 P CA -0.212 62.913 63.100 0.042 0.000 0.790 297 P CB 0.932 32.646 31.700 0.024 0.000 0.951 298 T N 1.187 115.765 114.554 0.040 0.000 2.665 298 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 298 T C 1.635 176.348 174.700 0.022 0.000 1.035 298 T CA 2.093 64.213 62.100 0.034 0.000 1.151 298 T CB -0.921 67.971 68.868 0.040 0.000 0.862 298 T HN 0.643 nan 8.240 nan 0.000 0.438 299 N N 1.416 120.128 118.700 0.020 0.000 2.513 299 N HA -0.161 4.579 4.740 -0.000 0.000 0.187 299 N C 1.352 176.872 175.510 0.016 0.000 1.056 299 N CA 1.022 54.083 53.050 0.019 0.000 0.907 299 N CB -0.232 38.266 38.487 0.017 0.000 0.954 299 N HN 0.519 nan 8.380 nan 0.000 0.445 300 E N 0.108 120.316 120.200 0.013 0.000 2.385 300 E HA 0.197 4.547 4.350 -0.000 0.000 0.194 300 E C 0.170 176.771 176.600 0.002 0.000 1.013 300 E CA -0.047 56.358 56.400 0.009 0.000 0.866 300 E CB 0.313 30.017 29.700 0.008 0.000 0.832 300 E HN 0.414 nan 8.360 nan 0.000 0.500 301 I N 2.216 122.785 120.570 -0.002 0.000 2.363 301 I HA -0.021 4.148 4.170 -0.000 0.000 0.292 301 I C 1.281 177.376 176.117 -0.036 0.000 1.075 301 I CA 0.039 61.327 61.300 -0.021 0.000 1.333 301 I CB 1.092 39.080 38.000 -0.021 0.000 1.415 301 I HN 0.036 nan 8.210 nan 0.000 0.502 302 T N 1.735 116.255 114.554 -0.057 0.000 3.065 302 T HA 0.111 4.461 4.350 -0.000 0.000 0.252 302 T C 0.390 174.954 174.700 -0.226 0.000 1.099 302 T CA -0.027 62.038 62.100 -0.058 0.000 1.063 302 T CB 0.035 68.903 68.868 -0.000 0.000 0.948 302 T HN 0.724 nan 8.240 nan 0.000 0.506 303 Q N -0.517 119.083 119.800 -0.333 0.000 2.578 303 Q HA 0.533 4.873 4.340 -0.000 0.000 0.284 303 Q C -3.491 172.362 176.000 -0.245 0.000 0.960 303 Q CA -2.438 53.013 55.803 -0.586 0.000 0.809 303 Q CB 0.620 28.605 28.738 -1.254 0.000 1.462 303 Q HN -0.141 nan 8.270 nan 0.000 0.392 304 P HA -0.012 nan 4.420 nan 0.000 0.261 304 P C -0.639 176.670 177.300 0.015 0.000 1.173 304 P CA 0.242 63.336 63.100 -0.010 0.000 0.760 304 P CB 0.272 32.045 31.700 0.122 0.000 0.783 305 I N 3.423 123.998 120.570 0.008 0.000 2.395 305 I HA 0.103 4.273 4.170 -0.000 0.000 0.289 305 I C 1.448 177.591 176.117 0.044 0.000 1.023 305 I CA 0.368 61.679 61.300 0.020 0.000 1.350 305 I CB 0.662 38.667 38.000 0.007 0.000 1.409 305 I HN 0.418 nan 8.210 nan 0.000 0.507 306 T N 0.150 114.736 114.554 0.055 0.000 3.043 306 T HA 0.258 4.608 4.350 -0.000 0.000 0.272 306 T C 0.357 175.069 174.700 0.019 0.000 0.990 306 T CA -0.145 61.993 62.100 0.064 0.000 0.897 306 T CB 0.111 69.064 68.868 0.141 0.000 1.111 306 T HN 0.631 nan 8.240 nan 0.000 0.529 307 S N 0.408 116.107 115.700 -0.000 0.000 2.587 307 S HA 0.712 5.182 4.470 -0.000 0.000 0.269 307 S C -1.624 172.971 174.600 -0.008 0.000 1.154 307 S CA -1.078 57.111 58.200 -0.018 0.000 0.824 307 S CB 1.689 64.882 63.200 -0.013 0.000 1.118 307 S HN 0.449 nan 8.310 nan 0.000 0.462 308 I N 1.309 121.881 120.570 0.003 0.000 2.533 308 I HA 0.682 4.851 4.170 -0.000 0.000 0.290 308 I C -1.542 174.564 176.117 -0.019 0.000 1.056 308 I CA -0.670 60.649 61.300 0.031 0.000 1.057 308 I CB 1.767 39.808 38.000 0.069 0.000 1.240 308 I HN 1.003 nan 8.210 nan 0.000 0.423 309 K N 6.449 126.789 120.400 -0.100 0.000 2.469 309 K HA 0.577 4.897 4.320 -0.000 0.000 0.254 309 K C -2.083 174.310 176.600 -0.345 0.000 0.939 309 K CA -0.944 55.122 56.287 -0.370 0.000 0.812 309 K CB 2.554 34.901 32.500 -0.256 0.000 1.301 309 K HN 0.448 nan 8.250 nan 0.000 0.433 310 L N 1.501 122.297 121.223 -0.712 0.000 2.296 310 L HA 0.417 4.757 4.340 -0.000 0.000 0.286 310 L C -0.998 175.799 176.870 -0.122 0.000 1.023 310 L CA 0.016 54.682 54.840 -0.290 0.000 0.812 310 L CB 1.436 43.358 42.059 -0.228 0.000 1.223 310 L HN 0.811 nan 8.230 nan 0.000 0.421 311 E N 5.112 125.349 120.200 0.062 0.000 2.166 311 E HA 0.554 4.904 4.350 -0.000 0.000 0.275 311 E C -1.171 175.469 176.600 0.067 0.000 0.941 311 E CA -0.400 56.043 56.400 0.072 0.000 0.784 311 E CB 1.673 31.471 29.700 0.163 0.000 1.115 311 E HN 0.552 nan 8.360 nan 0.000 0.399 312 I N 3.188 123.788 120.570 0.049 0.000 2.465 312 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 312 I C -0.838 175.284 176.117 0.008 0.000 1.014 312 I CA -1.061 60.251 61.300 0.021 0.000 1.093 312 I CB 1.975 40.011 38.000 0.059 0.000 1.267 312 I HN 0.195 nan 8.210 nan 0.000 0.431 313 V N 4.713 124.614 119.914 -0.022 0.000 2.334 313 V HA 0.322 4.442 4.120 -0.000 0.000 0.281 313 V C 0.082 176.172 176.094 -0.007 0.000 1.016 313 V CA -0.406 61.890 62.300 -0.007 0.000 0.832 313 V CB 1.548 33.366 31.823 -0.007 0.000 0.999 313 V HN 0.728 nan 8.190 nan 0.000 0.439 314 T N 4.252 118.835 114.554 0.048 0.000 2.799 314 T HA 0.621 4.971 4.350 -0.000 0.000 0.286 314 T C -0.015 174.773 174.700 0.147 0.000 0.973 314 T CA -0.299 61.886 62.100 0.142 0.000 1.035 314 T CB 1.107 70.156 68.868 0.302 0.000 0.932 314 T HN 0.750 nan 8.240 nan 0.000 0.469 315 S N 2.520 118.302 115.700 0.136 0.000 2.618 315 S HA 0.665 5.135 4.470 -0.000 0.000 0.277 315 S C -1.030 173.686 174.600 0.193 0.000 1.138 315 S CA -1.125 57.170 58.200 0.158 0.000 0.844 315 S CB 2.239 65.497 63.200 0.097 0.000 1.127 315 S HN 0.615 nan 8.310 nan 0.000 0.474 316 K N 1.284 121.867 120.400 0.305 0.000 2.578 316 K HA 0.376 4.696 4.320 -0.000 0.000 0.250 316 K C 0.802 177.492 176.600 0.150 0.000 0.955 316 K CA -0.421 55.973 56.287 0.178 0.000 0.825 316 K CB 1.139 33.717 32.500 0.131 0.000 1.151 316 K HN 0.737 nan 8.250 nan 0.000 0.432 317 S N 2.221 117.952 115.700 0.052 0.000 2.351 317 S HA -0.126 4.344 4.470 -0.000 0.000 0.220 317 S C 1.351 175.934 174.600 -0.028 0.000 1.035 317 S CA 1.051 59.272 58.200 0.035 0.000 1.031 317 S CB -0.421 62.783 63.200 0.006 0.000 0.928 317 S HN 0.697 nan 8.310 nan 0.000 0.433 318 G N 1.989 110.742 108.800 -0.078 0.000 3.636 318 G HA2 0.540 4.500 3.960 -0.000 0.000 0.260 318 G HA3 0.540 4.500 3.960 -0.000 0.000 0.260 318 G C 0.127 174.877 174.900 -0.249 0.000 1.014 318 G CA -0.184 44.848 45.100 -0.112 0.000 1.797 318 G HN 0.646 nan 8.290 nan 0.000 0.637 319 G N -0.202 108.285 108.800 -0.522 0.000 2.434 319 G HA2 0.614 4.573 3.960 -0.000 0.000 0.330 319 G HA3 0.614 4.573 3.960 -0.000 0.000 0.330 319 G C -0.537 173.845 174.900 -0.865 0.000 1.155 319 G CA -0.547 43.932 45.100 -1.035 0.000 0.917 319 G HN 0.435 nan 8.290 nan 0.000 0.493 320 Q N -0.552 118.910 119.800 -0.563 0.000 2.397 320 Q HA 0.563 4.903 4.340 -0.000 0.000 0.275 320 Q C -0.289 175.724 176.000 0.022 0.000 1.090 320 Q CA -0.996 54.702 55.803 -0.175 0.000 0.809 320 Q CB 2.619 31.301 28.738 -0.093 0.000 1.362 320 Q HN 0.794 nan 8.270 nan 0.000 0.431 321 A N 0.770 123.666 122.820 0.126 0.000 2.580 321 A HA 0.359 4.679 4.320 -0.000 0.000 0.244 321 A C 1.191 178.827 177.584 0.087 0.000 1.045 321 A CA 1.409 53.535 52.037 0.150 0.000 0.761 321 A CB -0.852 18.206 19.000 0.098 0.000 0.962 321 A HN 1.060 nan 8.150 nan 0.000 0.512 322 G N 2.140 110.998 108.800 0.096 0.000 2.313 322 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.215 322 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.215 322 G C 0.156 175.088 174.900 0.053 0.000 1.023 322 G CA 0.209 45.341 45.100 0.053 0.000 0.626 322 G HN 0.869 nan 8.290 nan 0.000 0.503 323 D N 1.273 121.710 120.400 0.062 0.000 2.667 323 D HA 0.348 4.988 4.640 -0.000 0.000 0.226 323 D C 0.681 177.024 176.300 0.071 0.000 1.137 323 D CA 0.856 54.881 54.000 0.042 0.000 0.855 323 D CB 0.553 41.338 40.800 -0.024 0.000 1.194 323 D HN 0.372 nan 8.370 nan 0.000 0.492 324 Q N 1.400 121.226 119.800 0.043 0.000 2.278 324 Q HA 0.469 4.809 4.340 -0.000 0.000 0.257 324 Q C -0.775 175.264 176.000 0.065 0.000 0.928 324 Q CA -0.168 55.653 55.803 0.031 0.000 0.932 324 Q CB 1.063 29.804 28.738 0.006 0.000 1.221 324 Q HN 0.335 nan 8.270 nan 0.000 0.434 325 M N 2.285 121.923 119.600 0.063 0.000 2.142 325 M HA 0.560 5.040 4.480 -0.000 0.000 0.299 325 M C -1.035 175.294 176.300 0.049 0.000 0.960 325 M CA -0.725 54.663 55.300 0.148 0.000 0.920 325 M CB 1.781 34.545 32.600 0.273 0.000 1.541 325 M HN 0.644 nan 8.290 nan 0.000 0.429 326 S N 2.256 118.012 115.700 0.092 0.000 2.541 326 S HA 0.892 5.361 4.470 -0.000 0.000 0.271 326 S C -1.602 173.119 174.600 0.201 0.000 1.133 326 S CA -0.845 57.337 58.200 -0.029 0.000 0.876 326 S CB 2.127 65.268 63.200 -0.099 0.000 1.105 326 S HN 0.931 nan 8.310 nan 0.000 0.470 327 W N -0.324 121.174 121.300 0.330 0.000 3.146 327 W HA 0.739 5.399 4.660 -0.000 0.000 0.319 327 W C -1.396 175.269 176.519 0.243 0.000 1.258 327 W CA -0.785 56.742 57.345 0.303 0.000 1.189 327 W CB 1.129 30.825 29.460 0.392 0.000 1.412 327 W HN 0.770 nan 8.180 nan 0.000 0.567 328 S N 0.843 116.910 115.700 0.612 0.000 2.503 328 S HA 0.862 5.332 4.470 -0.000 0.000 0.301 328 S C -0.861 173.924 174.600 0.308 0.000 1.087 328 S CA -0.158 58.272 58.200 0.384 0.000 1.042 328 S CB 1.317 64.656 63.200 0.232 0.000 1.043 328 S HN 0.956 nan 8.310 nan 0.000 0.489 329 A N 2.605 125.535 122.820 0.183 0.000 2.498 329 A HA 0.870 5.190 4.320 -0.000 0.000 0.298 329 A C -0.812 176.693 177.584 -0.131 0.000 1.075 329 A CA -0.603 51.301 52.037 -0.222 0.000 0.714 329 A CB 1.913 20.587 19.000 -0.544 0.000 1.299 329 A HN 0.715 nan 8.150 nan 0.000 0.407 330 S N -0.985 114.565 115.700 -0.250 0.000 2.546 330 S HA 0.929 5.399 4.470 -0.000 0.000 0.274 330 S C -0.320 174.188 174.600 -0.154 0.000 1.121 330 S CA 0.044 58.161 58.200 -0.139 0.000 0.887 330 S CB 2.093 65.226 63.200 -0.112 0.000 1.094 330 S HN 2.240 nan 8.310 nan 0.000 0.474 331 G N 0.905 109.640 108.800 -0.109 0.000 2.358 331 G HA2 0.459 4.419 3.960 -0.000 0.000 0.301 331 G HA3 0.459 4.419 3.960 -0.000 0.000 0.301 331 G C -1.651 173.168 174.900 -0.135 0.000 1.539 331 G CA -0.555 44.482 45.100 -0.106 0.000 0.893 331 G HN 0.643 nan 8.290 nan 0.000 0.636 332 S N -0.479 115.133 115.700 -0.147 0.000 2.548 332 S HA 0.830 5.300 4.470 -0.000 0.000 0.286 332 S C -0.229 174.218 174.600 -0.256 0.000 1.098 332 S CA -0.670 57.414 58.200 -0.192 0.000 0.930 332 S CB 1.364 64.484 63.200 -0.133 0.000 1.070 332 S HN 0.616 nan 8.310 nan 0.000 0.480 333 L N 1.614 122.650 121.223 -0.312 0.000 2.319 333 L HA 0.927 5.266 4.340 -0.000 0.000 0.267 333 L C -0.317 176.441 176.870 -0.187 0.000 1.011 333 L CA -1.083 53.554 54.840 -0.337 0.000 0.818 333 L CB 1.734 43.528 42.059 -0.443 0.000 1.316 333 L HN 0.704 nan 8.230 nan 0.000 0.432 334 A N 1.533 124.281 122.820 -0.121 0.000 2.353 334 A HA 0.705 5.025 4.320 -0.000 0.000 0.299 334 A C -0.971 176.604 177.584 -0.014 0.000 1.089 334 A CA -0.448 51.559 52.037 -0.050 0.000 0.736 334 A CB 1.539 20.519 19.000 -0.033 0.000 1.195 334 A HN 0.354 nan 8.150 nan 0.000 0.447 335 V N 2.728 122.665 119.914 0.038 0.000 2.350 335 V HA 0.436 4.555 4.120 -0.000 0.000 0.276 335 V C 0.110 176.248 176.094 0.074 0.000 1.028 335 V CA -0.174 62.168 62.300 0.070 0.000 0.860 335 V CB 1.363 33.253 31.823 0.112 0.000 0.990 335 V HN 0.873 nan 8.190 nan 0.000 0.453 336 T N 6.656 121.196 114.554 -0.023 0.000 2.770 336 T HA 0.488 4.838 4.350 -0.000 0.000 0.297 336 T C -0.094 174.453 174.700 -0.256 0.000 0.997 336 T CA -0.276 61.753 62.100 -0.118 0.000 0.949 336 T CB 0.463 69.246 68.868 -0.142 0.000 0.941 336 T HN 0.317 nan 8.240 nan 0.000 0.457 337 I N 4.524 125.009 120.570 -0.142 0.000 2.291 337 I HA 0.165 4.334 4.170 -0.000 0.000 0.292 337 I C 0.722 176.757 176.117 -0.137 0.000 1.064 337 I CA -0.850 60.378 61.300 -0.120 0.000 1.269 337 I CB -0.256 37.767 38.000 0.039 0.000 1.418 337 I HN 0.552 nan 8.210 nan 0.000 0.485 338 H N 5.254 124.352 119.070 0.047 0.000 3.107 338 H HA 0.070 4.626 4.556 -0.000 0.000 0.301 338 H C 1.480 176.825 175.328 0.029 0.000 0.981 338 H CA 0.963 57.031 56.048 0.032 0.000 1.443 338 H CB 0.446 30.223 29.762 0.025 0.000 1.479 338 H HN 0.941 nan 8.280 nan 0.000 0.564 339 G N 2.799 111.681 108.800 0.136 0.000 2.166 339 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 339 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 339 G C 1.547 176.504 174.900 0.095 0.000 0.986 339 G CA 0.763 45.917 45.100 0.091 0.000 0.683 339 G HN 0.866 nan 8.290 nan 0.000 0.527 340 G N 0.170 109.013 108.800 0.071 0.000 2.450 340 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 340 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 340 G C 1.291 176.224 174.900 0.057 0.000 1.130 340 G CA 1.312 46.448 45.100 0.061 0.000 0.760 340 G HN 0.518 nan 8.290 nan 0.000 0.557 341 N N -0.844 117.882 118.700 0.042 0.000 2.322 341 N HA 0.077 4.817 4.740 -0.000 0.000 0.194 341 N C -0.346 175.193 175.510 0.049 0.000 1.126 341 N CA -0.492 52.569 53.050 0.018 0.000 0.845 341 N CB -0.094 38.379 38.487 -0.024 0.000 0.976 341 N HN 0.437 nan 8.380 nan 0.000 0.475 342 Y N 2.597 122.882 120.300 -0.025 0.000 2.569 342 Y HA 0.178 4.728 4.550 -0.000 0.000 0.332 342 Y C -2.133 173.745 175.900 -0.036 0.000 1.120 342 Y CA -2.125 55.955 58.100 -0.032 0.000 1.416 342 Y CB 0.532 38.966 38.460 -0.044 0.000 1.210 342 Y HN 0.002 nan 8.280 nan 0.000 0.528 343 P HA 0.071 nan 4.420 nan 0.000 0.258 343 P C 0.489 177.714 177.300 -0.126 0.000 1.187 343 P CA 2.021 64.957 63.100 -0.273 0.000 0.767 343 P CB 0.312 31.797 31.700 -0.359 0.000 0.770 344 G N 3.153 111.972 108.800 0.032 0.000 2.259 344 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 344 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 344 G C 1.148 176.187 174.900 0.231 0.000 1.001 344 G CA 0.294 45.476 45.100 0.137 0.000 0.627 344 G HN 0.617 nan 8.290 nan 0.000 0.501 345 A N -0.250 122.698 122.820 0.214 0.000 1.929 345 A HA 0.566 4.886 4.320 -0.000 0.000 0.216 345 A C 2.228 179.952 177.584 0.235 0.000 1.176 345 A CA 1.964 54.120 52.037 0.199 0.000 0.628 345 A CB -0.187 18.898 19.000 0.140 0.000 0.816 345 A HN 0.868 nan 8.150 nan 0.000 0.444 346 L N -2.293 119.036 121.223 0.177 0.000 2.885 346 L HA 0.217 4.557 4.340 -0.000 0.000 0.251 346 L C 0.768 177.761 176.870 0.205 0.000 1.071 346 L CA -0.095 54.838 54.840 0.155 0.000 0.956 346 L CB 0.322 42.454 42.059 0.121 0.000 1.483 346 L HN 0.425 nan 8.230 nan 0.000 0.525 347 R N 0.805 121.394 120.500 0.149 0.000 2.807 347 R HA 0.590 4.930 4.340 -0.000 0.000 0.276 347 R C -2.971 173.382 176.300 0.088 0.000 0.979 347 R CA -1.707 54.455 56.100 0.103 0.000 0.928 347 R CB 1.680 31.982 30.300 0.004 0.000 1.191 347 R HN -0.285 nan 8.270 nan 0.000 0.471 348 P HA 0.215 nan 4.420 nan 0.000 0.293 348 P C -0.725 176.666 177.300 0.152 0.000 1.304 348 P CA -0.564 62.563 63.100 0.044 0.000 0.767 348 P CB 1.134 32.827 31.700 -0.012 0.000 1.247 349 V N -4.939 115.067 119.914 0.153 0.000 2.789 349 V HA 0.663 4.783 4.120 -0.000 0.000 0.311 349 V C -0.681 175.475 176.094 0.104 0.000 1.073 349 V CA -0.480 61.906 62.300 0.144 0.000 0.921 349 V CB 1.469 33.388 31.823 0.160 0.000 1.009 349 V HN 0.438 nan 8.190 nan 0.000 0.426 350 T N 6.270 120.858 114.554 0.057 0.000 2.791 350 T HA 0.644 4.994 4.350 -0.000 0.000 0.288 350 T C -0.385 174.347 174.700 0.053 0.000 0.999 350 T CA -0.297 61.850 62.100 0.078 0.000 0.952 350 T CB 0.760 69.690 68.868 0.104 0.000 0.938 350 T HN 0.662 nan 8.240 nan 0.000 0.444 351 L N 3.372 124.602 121.223 0.012 0.000 2.309 351 L HA 0.717 5.057 4.340 -0.000 0.000 0.282 351 L C -0.489 176.387 176.870 0.010 0.000 1.036 351 L CA -1.179 53.633 54.840 -0.046 0.000 0.806 351 L CB 1.568 43.567 42.059 -0.100 0.000 1.220 351 L HN 0.284 nan 8.230 nan 0.000 0.429 352 V N 2.439 122.367 119.914 0.023 0.000 2.349 352 V HA 0.594 4.714 4.120 -0.000 0.000 0.284 352 V C 0.182 176.356 176.094 0.134 0.000 1.014 352 V CA -0.429 61.928 62.300 0.096 0.000 0.826 352 V CB 1.447 33.373 31.823 0.173 0.000 1.009 352 V HN 0.888 nan 8.190 nan 0.000 0.431 353 A N 5.410 128.310 122.820 0.134 0.000 2.324 353 A HA 0.952 5.272 4.320 -0.000 0.000 0.330 353 A C -0.995 176.849 177.584 0.433 0.000 1.165 353 A CA -0.512 51.652 52.037 0.213 0.000 0.813 353 A CB 1.072 20.149 19.000 0.129 0.000 1.197 353 A HN 1.052 nan 8.150 nan 0.000 0.484 354 Y N -0.147 120.356 120.300 0.338 0.000 2.499 354 Y HA 0.787 5.337 4.550 -0.000 0.000 0.347 354 Y C -0.435 175.543 175.900 0.130 0.000 0.987 354 Y CA -0.907 57.361 58.100 0.281 0.000 1.044 354 Y CB 1.416 39.973 38.460 0.161 0.000 1.245 354 Y HN 0.858 nan 8.280 nan 0.000 0.461 355 E N 1.254 121.476 120.200 0.037 0.000 2.433 355 E HA 0.569 4.918 4.350 -0.000 0.000 0.278 355 E C -0.679 175.879 176.600 -0.070 0.000 0.976 355 E CA -1.340 54.957 56.400 -0.172 0.000 0.793 355 E CB 1.487 30.854 29.700 -0.554 0.000 1.311 355 E HN 0.595 nan 8.360 nan 0.000 0.460 356 R N -0.957 119.511 120.500 -0.054 0.000 3.776 356 R HA -0.097 4.243 4.340 -0.000 0.000 0.312 356 R C -0.640 175.682 176.300 0.037 0.000 1.181 356 R CA 0.733 56.820 56.100 -0.021 0.000 0.836 356 R CB -2.940 27.331 30.300 -0.049 0.000 1.324 356 R HN 0.456 nan 8.270 nan 0.000 0.501 357 V N 1.021 120.995 119.914 0.101 0.000 2.567 357 V HA 0.557 4.677 4.120 -0.000 0.000 0.289 357 V C 1.313 177.451 176.094 0.073 0.000 1.049 357 V CA -0.327 62.032 62.300 0.098 0.000 0.969 357 V CB 1.760 33.669 31.823 0.143 0.000 0.995 357 V HN 0.398 nan 8.190 nan 0.000 0.471 358 A N 3.665 126.511 122.820 0.043 0.000 2.546 358 A HA 0.296 4.616 4.320 -0.000 0.000 0.243 358 A C 0.770 178.380 177.584 0.043 0.000 1.063 358 A CA 0.084 52.141 52.037 0.034 0.000 0.757 358 A CB -0.371 18.642 19.000 0.021 0.000 0.991 358 A HN 0.868 nan 8.150 nan 0.000 0.503 359 T N 1.993 116.571 114.554 0.041 0.000 2.933 359 T HA 0.387 4.737 4.350 -0.000 0.000 0.306 359 T C 1.582 176.303 174.700 0.036 0.000 1.045 359 T CA 1.582 63.709 62.100 0.046 0.000 1.143 359 T CB 0.394 69.282 68.868 0.033 0.000 1.003 359 T HN 2.057 nan 8.240 nan 0.000 0.540 360 G N 2.896 111.720 108.800 0.041 0.000 2.176 360 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 360 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 360 G C 0.462 175.373 174.900 0.018 0.000 0.979 360 G CA 0.132 45.249 45.100 0.028 0.000 0.641 360 G HN 0.794 nan 8.290 nan 0.000 0.530 361 S N -0.943 114.766 115.700 0.016 0.000 2.608 361 S HA 0.537 5.007 4.470 -0.000 0.000 0.261 361 S C 0.456 175.043 174.600 -0.023 0.000 1.314 361 S CA -0.041 58.156 58.200 -0.005 0.000 0.992 361 S CB 2.026 65.218 63.200 -0.014 0.000 0.935 361 S HN 0.712 nan 8.310 nan 0.000 0.564 362 V N 2.194 122.085 119.914 -0.038 0.000 2.370 362 V HA 0.311 4.431 4.120 -0.000 0.000 0.283 362 V C -0.388 175.649 176.094 -0.096 0.000 1.023 362 V CA -0.580 61.688 62.300 -0.053 0.000 0.857 362 V CB 1.488 33.292 31.823 -0.032 0.000 0.985 362 V HN 0.617 nan 8.190 nan 0.000 0.443 363 V N 4.708 124.529 119.914 -0.157 0.000 2.348 363 V HA 0.309 4.429 4.120 -0.000 0.000 0.270 363 V C 0.494 176.507 176.094 -0.135 0.000 1.037 363 V CA -0.128 62.042 62.300 -0.216 0.000 0.872 363 V CB 1.613 33.176 31.823 -0.434 0.000 1.002 363 V HN 0.941 nan 8.190 nan 0.000 0.464 364 T N 5.286 119.795 114.554 -0.075 0.000 2.767 364 T HA 0.508 4.858 4.350 -0.000 0.000 0.288 364 T C -0.165 174.542 174.700 0.013 0.000 0.963 364 T CA -0.247 61.840 62.100 -0.021 0.000 1.019 364 T CB 1.377 70.238 68.868 -0.013 0.000 0.923 364 T HN 0.335 nan 8.240 nan 0.000 0.468 365 V N 2.658 122.613 119.914 0.068 0.000 2.459 365 V HA 0.824 4.944 4.120 -0.000 0.000 0.295 365 V C -0.061 176.102 176.094 0.115 0.000 1.029 365 V CA -0.830 61.546 62.300 0.127 0.000 0.874 365 V CB 1.358 33.317 31.823 0.227 0.000 0.985 365 V HN 1.066 nan 8.190 nan 0.000 0.438 366 A N 3.459 126.321 122.820 0.070 0.000 2.402 366 A HA 0.963 5.283 4.320 -0.000 0.000 0.291 366 A C -0.145 177.443 177.584 0.007 0.000 1.051 366 A CA 0.104 52.162 52.037 0.036 0.000 0.716 366 A CB 1.752 20.759 19.000 0.012 0.000 1.223 366 A HN 1.236 nan 8.150 nan 0.000 0.425 367 G N -0.317 108.490 108.800 0.012 0.000 2.721 367 G HA2 0.667 4.627 3.960 -0.000 0.000 0.296 367 G HA3 0.667 4.627 3.960 -0.000 0.000 0.296 367 G C -1.741 173.155 174.900 -0.005 0.000 1.383 367 G CA -0.478 44.606 45.100 -0.025 0.000 0.788 367 G HN 1.218 nan 8.290 nan 0.000 0.500 368 V N -0.106 119.790 119.914 -0.029 0.000 2.789 368 V HA 0.743 4.863 4.120 -0.000 0.000 0.311 368 V C -0.367 175.698 176.094 -0.049 0.000 1.073 368 V CA -0.744 61.548 62.300 -0.013 0.000 0.921 368 V CB 1.990 33.801 31.823 -0.019 0.000 1.009 368 V HN 0.777 nan 8.190 nan 0.000 0.426 369 S N 3.446 119.126 115.700 -0.034 0.000 2.500 369 S HA 0.583 5.053 4.470 -0.000 0.000 0.301 369 S C -0.783 173.618 174.600 -0.332 0.000 1.092 369 S CA -0.815 57.252 58.200 -0.222 0.000 1.030 369 S CB 1.291 64.413 63.200 -0.129 0.000 1.031 369 S HN 0.750 nan 8.310 nan 0.000 0.483 370 N N 1.788 120.170 118.700 -0.531 0.000 2.342 370 N HA 0.640 5.380 4.740 -0.000 0.000 0.293 370 N C -1.478 173.725 175.510 -0.511 0.000 1.026 370 N CA -0.215 52.650 53.050 -0.308 0.000 0.857 370 N CB 1.398 39.811 38.487 -0.124 0.000 1.256 370 N HN 0.383 nan 8.380 nan 0.000 0.484 371 F N -0.131 119.825 119.950 0.010 0.000 2.620 371 F HA 0.403 4.929 4.527 -0.000 0.000 0.320 371 F C 0.449 176.243 175.800 -0.009 0.000 1.069 371 F CA -0.901 57.088 58.000 -0.019 0.000 0.953 371 F CB 1.556 40.517 39.000 -0.065 0.000 1.322 371 F HN 0.145 nan 8.300 nan 0.000 0.479 372 E N 1.889 122.196 120.200 0.179 0.000 2.151 372 E HA 0.674 5.024 4.350 -0.000 0.000 0.275 372 E C -1.263 175.446 176.600 0.181 0.000 0.936 372 E CA -0.474 55.991 56.400 0.109 0.000 0.777 372 E CB 1.810 31.367 29.700 -0.238 0.000 1.108 372 E HN 0.408 nan 8.360 nan 0.000 0.401 373 L N 3.311 124.683 121.223 0.248 0.000 2.350 373 L HA 0.604 4.944 4.340 -0.000 0.000 0.260 373 L C -0.667 176.396 176.870 0.322 0.000 1.015 373 L CA -0.964 53.986 54.840 0.183 0.000 0.821 373 L CB 1.933 43.825 42.059 -0.279 0.000 1.370 373 L HN 0.435 nan 8.230 nan 0.000 0.416 374 I N 3.222 124.002 120.570 0.351 0.000 2.418 374 I HA 0.339 4.509 4.170 -0.000 0.000 0.287 374 I C -2.207 174.129 176.117 0.364 0.000 1.008 374 I CA -1.891 59.583 61.300 0.290 0.000 1.104 374 I CB 2.317 40.456 38.000 0.230 0.000 1.264 374 I HN 0.267 nan 8.210 nan 0.000 0.438 375 P HA 0.048 nan 4.420 nan 0.000 0.272 375 P C -1.015 176.299 177.300 0.023 0.000 1.230 375 P CA -0.326 62.841 63.100 0.111 0.000 0.788 375 P CB 0.478 32.188 31.700 0.018 0.000 0.949 376 N N 2.029 120.674 118.700 -0.092 0.000 2.317 376 N HA 0.094 4.834 4.740 -0.000 0.000 0.245 376 N C -1.979 173.500 175.510 -0.052 0.000 1.294 376 N CA -1.734 51.278 53.050 -0.063 0.000 0.924 376 N CB -1.466 36.961 38.487 -0.099 0.000 1.186 376 N HN 0.146 nan 8.380 nan 0.000 0.495 377 P HA -0.164 nan 4.420 nan 0.000 0.216 377 P C 0.998 178.275 177.300 -0.038 0.000 1.153 377 P CA 1.599 64.683 63.100 -0.027 0.000 0.858 377 P CB 0.180 31.868 31.700 -0.021 0.000 0.789 378 E N -0.883 119.285 120.200 -0.052 0.000 2.047 378 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 378 E C 1.776 178.339 176.600 -0.063 0.000 0.987 378 E CA 0.791 57.159 56.400 -0.053 0.000 0.799 378 E CB -1.121 28.546 29.700 -0.056 0.000 0.752 378 E HN 0.013 nan 8.360 nan 0.000 0.449 379 L N 0.007 121.173 121.223 -0.096 0.000 2.141 379 L HA 0.063 4.403 4.340 -0.000 0.000 0.209 379 L C 1.992 178.822 176.870 -0.066 0.000 1.094 379 L CA 1.679 56.453 54.840 -0.110 0.000 0.763 379 L CB -0.682 41.245 42.059 -0.220 0.000 0.908 379 L HN 0.160 nan 8.230 nan 0.000 0.437 380 A N -0.801 121.989 122.820 -0.050 0.000 2.076 380 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 380 A C 2.223 179.796 177.584 -0.018 0.000 1.160 380 A CA 1.662 53.686 52.037 -0.021 0.000 0.653 380 A CB -0.518 18.475 19.000 -0.013 0.000 0.801 380 A HN 0.516 nan 8.150 nan 0.000 0.455 381 K N -0.572 119.814 120.400 -0.023 0.000 2.288 381 K HA -0.008 4.312 4.320 -0.000 0.000 0.201 381 K C 0.539 177.131 176.600 -0.014 0.000 1.048 381 K CA 1.040 57.316 56.287 -0.017 0.000 0.956 381 K CB 0.017 32.505 32.500 -0.019 0.000 0.746 381 K HN 0.427 nan 8.250 nan 0.000 0.461 382 N N -0.080 118.610 118.700 -0.016 0.000 2.143 382 N HA 0.071 4.811 4.740 -0.000 0.000 0.222 382 N C -1.022 174.487 175.510 -0.000 0.000 1.264 382 N CA -0.011 53.034 53.050 -0.009 0.000 0.897 382 N CB 0.987 39.467 38.487 -0.012 0.000 1.092 382 N HN -0.029 nan 8.380 nan 0.000 0.516 383 L N 1.791 123.015 121.223 0.002 0.000 2.319 383 L HA 0.395 4.734 4.340 -0.000 0.000 0.281 383 L C -0.348 176.533 176.870 0.018 0.000 1.005 383 L CA -0.641 54.212 54.840 0.021 0.000 0.828 383 L CB 1.837 43.919 42.059 0.038 0.000 1.227 383 L HN -0.260 nan 8.230 nan 0.000 0.415 384 V N 2.590 122.512 119.914 0.014 0.000 2.686 384 V HA 0.484 4.604 4.120 -0.000 0.000 0.295 384 V C 0.577 176.664 176.094 -0.012 0.000 1.055 384 V CA -0.307 61.992 62.300 -0.001 0.000 1.050 384 V CB 1.278 33.099 31.823 -0.002 0.000 0.984 384 V HN 0.876 nan 8.190 nan 0.000 0.482 385 T N 1.804 116.333 114.554 -0.041 0.000 2.887 385 T HA 0.808 5.158 4.350 -0.000 0.000 0.288 385 T C -0.719 173.894 174.700 -0.145 0.000 1.021 385 T CA -0.810 61.239 62.100 -0.086 0.000 1.000 385 T CB 2.354 71.173 68.868 -0.080 0.000 1.034 385 T HN 0.699 nan 8.240 nan 0.000 0.467 386 E N 0.176 120.237 120.200 -0.231 0.000 2.456 386 E HA 0.345 4.695 4.350 -0.000 0.000 0.276 386 E C -0.548 175.863 176.600 -0.315 0.000 0.981 386 E CA -0.903 55.372 56.400 -0.209 0.000 0.814 386 E CB 1.488 31.128 29.700 -0.100 0.000 1.382 386 E HN 0.678 nan 8.360 nan 0.000 0.459 387 Y N 0.607 120.863 120.300 -0.075 0.000 2.475 387 Y HA 0.197 4.747 4.550 -0.000 0.000 0.289 387 Y C 1.026 176.949 175.900 0.038 0.000 1.121 387 Y CA 1.147 59.251 58.100 0.006 0.000 1.257 387 Y CB 0.690 39.166 38.460 0.026 0.000 1.026 387 Y HN 0.714 nan 8.280 nan 0.000 0.555 388 G N 1.186 110.052 108.800 0.110 0.000 2.879 388 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.686 388 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.686 388 G C -0.528 174.473 174.900 0.170 0.000 1.115 388 G CA -0.609 44.565 45.100 0.124 0.000 0.770 388 G HN 0.329 nan 8.290 nan 0.000 0.601 389 R N 0.496 121.077 120.500 0.135 0.000 2.669 389 R HA 0.020 4.360 4.340 -0.000 0.000 0.283 389 R C 0.349 176.761 176.300 0.187 0.000 0.851 389 R CA 0.115 56.295 56.100 0.133 0.000 1.126 389 R CB -0.101 30.251 30.300 0.088 0.000 0.883 389 R HN 0.847 nan 8.270 nan 0.000 0.418 390 F N 4.778 124.746 119.950 0.031 0.000 2.427 390 F HA 0.204 4.731 4.527 -0.000 0.000 0.352 390 F C -0.291 175.517 175.800 0.014 0.000 1.100 390 F CA -0.994 57.016 58.000 0.018 0.000 1.191 390 F CB 0.953 39.957 39.000 0.007 0.000 1.128 390 F HN 0.533 nan 8.300 nan 0.000 0.533 391 D N 9.115 129.187 120.400 -0.547 0.000 2.429 391 D HA 0.218 4.857 4.640 -0.000 0.000 0.255 391 D C -1.717 174.207 176.300 -0.627 0.000 1.257 391 D CA -1.653 52.031 54.000 -0.527 0.000 0.890 391 D CB 1.366 42.055 40.800 -0.184 0.000 1.267 391 D HN 0.268 nan 8.370 nan 0.000 0.521 392 P HA -0.176 nan 4.420 nan 0.000 0.222 392 P C 1.089 178.300 177.300 -0.148 0.000 1.157 392 P CA 1.477 64.266 63.100 -0.518 0.000 0.905 392 P CB 0.254 31.718 31.700 -0.394 0.000 0.792 393 G N -1.763 106.963 108.800 -0.124 0.000 3.126 393 G HA2 0.302 4.262 3.960 -0.000 0.000 0.224 393 G HA3 0.302 4.262 3.960 -0.000 0.000 0.224 393 G C 1.578 176.505 174.900 0.045 0.000 1.142 393 G CA 0.551 45.647 45.100 -0.008 0.000 0.759 393 G HN 0.396 nan 8.290 nan 0.000 0.550 394 A N 0.958 123.775 122.820 -0.004 0.000 1.892 394 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 394 A C 2.195 179.858 177.584 0.131 0.000 1.188 394 A CA 2.201 54.278 52.037 0.067 0.000 0.631 394 A CB -0.266 18.748 19.000 0.024 0.000 0.822 394 A HN 0.407 nan 8.150 nan 0.000 0.447 395 M N 0.230 119.861 119.600 0.052 0.000 2.175 395 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 395 M C 1.469 177.835 176.300 0.110 0.000 1.063 395 M CA 1.616 56.943 55.300 0.044 0.000 1.119 395 M CB -0.794 31.799 32.600 -0.011 0.000 1.377 395 M HN 0.391 nan 8.290 nan 0.000 0.415 396 N N -0.914 117.854 118.700 0.114 0.000 2.166 396 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 396 N C 1.761 177.354 175.510 0.140 0.000 1.019 396 N CA 1.422 54.539 53.050 0.112 0.000 0.856 396 N CB -0.580 37.965 38.487 0.097 0.000 0.993 396 N HN 0.515 nan 8.380 nan 0.000 0.426 397 Y N 1.787 122.129 120.300 0.071 0.000 2.224 397 Y HA -0.164 4.386 4.550 -0.000 0.000 0.289 397 Y C 2.391 178.367 175.900 0.126 0.000 1.146 397 Y CA 1.535 59.688 58.100 0.088 0.000 1.182 397 Y CB -0.340 38.170 38.460 0.084 0.000 0.983 397 Y HN 0.020 nan 8.280 nan 0.000 0.524 398 T N -0.031 114.714 114.554 0.319 0.000 2.746 398 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 398 T C 1.777 176.595 174.700 0.196 0.000 1.039 398 T CA 1.745 64.026 62.100 0.301 0.000 1.142 398 T CB -0.160 68.941 68.868 0.388 0.000 0.866 398 T HN 0.253 nan 8.240 nan 0.000 0.444 399 K N 0.459 120.950 120.400 0.152 0.000 2.097 399 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 399 K C 2.176 178.804 176.600 0.047 0.000 1.049 399 K CA 0.825 57.174 56.287 0.104 0.000 0.933 399 K CB -0.303 32.249 32.500 0.086 0.000 0.717 399 K HN 0.151 nan 8.250 nan 0.000 0.442 400 L N 1.303 122.525 121.223 -0.002 0.000 2.027 400 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 400 L C 1.871 178.702 176.870 -0.063 0.000 1.074 400 L CA 1.496 56.296 54.840 -0.066 0.000 0.745 400 L CB -0.215 41.743 42.059 -0.169 0.000 0.898 400 L HN 0.113 nan 8.230 nan 0.000 0.433 401 I N -0.793 119.738 120.570 -0.064 0.000 2.179 401 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 401 I C 2.356 178.503 176.117 0.050 0.000 1.088 401 I CA 1.575 62.879 61.300 0.006 0.000 1.357 401 I CB -0.287 37.767 38.000 0.090 0.000 1.051 401 I HN 0.267 nan 8.210 nan 0.000 0.409 402 L N -0.085 121.180 121.223 0.070 0.000 2.141 402 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 402 L C 2.712 179.598 176.870 0.027 0.000 1.094 402 L CA 1.458 56.334 54.840 0.060 0.000 0.763 402 L CB -0.644 41.466 42.059 0.084 0.000 0.908 402 L HN 0.339 nan 8.230 nan 0.000 0.437 403 S N -0.421 115.291 115.700 0.019 0.000 2.402 403 S HA -0.133 4.336 4.470 -0.000 0.000 0.229 403 S C 1.613 176.211 174.600 -0.003 0.000 1.021 403 S CA 0.889 59.091 58.200 0.005 0.000 0.974 403 S CB -0.088 63.114 63.200 0.002 0.000 0.800 403 S HN 0.325 nan 8.310 nan 0.000 0.484 404 E N 1.170 121.369 120.200 -0.001 0.000 2.403 404 E HA 0.192 4.542 4.350 -0.000 0.000 0.188 404 E C 1.599 178.201 176.600 0.004 0.000 1.056 404 E CA -0.195 56.204 56.400 -0.001 0.000 0.892 404 E CB -0.312 29.387 29.700 -0.001 0.000 1.049 404 E HN 0.513 nan 8.360 nan 0.000 0.465 405 R N 1.000 121.499 120.500 -0.001 0.000 2.113 405 R HA -0.232 4.107 4.340 -0.000 0.000 0.244 405 R C 1.015 177.286 176.300 -0.048 0.000 1.142 405 R CA 1.706 57.795 56.100 -0.017 0.000 0.953 405 R CB 0.280 30.562 30.300 -0.030 0.000 0.860 405 R HN 0.056 nan 8.270 nan 0.000 0.438 406 E N -0.478 119.693 120.200 -0.048 0.000 2.107 406 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 406 E C 2.000 178.571 176.600 -0.048 0.000 0.982 406 E CA 1.003 57.366 56.400 -0.061 0.000 0.809 406 E CB -0.205 29.463 29.700 -0.053 0.000 0.756 406 E HN 0.271 nan 8.360 nan 0.000 0.459 407 R N 0.350 120.834 120.500 -0.026 0.000 2.115 407 R HA -0.024 4.316 4.340 -0.000 0.000 0.230 407 R C 1.627 177.925 176.300 -0.002 0.000 1.111 407 R CA 0.935 57.026 56.100 -0.014 0.000 0.976 407 R CB -0.068 30.229 30.300 -0.004 0.000 0.870 407 R HN 0.209 nan 8.270 nan 0.000 0.445 408 L N -0.369 120.863 121.223 0.015 0.000 2.558 408 L HA 0.227 4.567 4.340 -0.000 0.000 0.225 408 L C 1.039 177.928 176.870 0.032 0.000 1.128 408 L CA 0.450 55.330 54.840 0.066 0.000 0.868 408 L CB 0.235 42.374 42.059 0.133 0.000 1.006 408 L HN 0.529 nan 8.230 nan 0.000 0.454 409 G N 1.483 110.244 108.800 -0.065 0.000 2.221 409 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.265 409 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.265 409 G C 0.195 174.872 174.900 -0.372 0.000 1.041 409 G CA -0.148 44.842 45.100 -0.184 0.000 0.807 409 G HN 0.329 nan 8.290 nan 0.000 0.502 410 I N 0.915 121.322 120.570 -0.270 0.000 2.406 410 I HA 0.166 4.336 4.170 -0.000 0.000 0.293 410 I C 0.989 176.820 176.117 -0.478 0.000 1.101 410 I CA 0.201 61.307 61.300 -0.323 0.000 1.334 410 I CB 0.305 38.284 38.000 -0.035 0.000 1.421 410 I HN 0.125 nan 8.210 nan 0.000 0.513 411 K N 3.758 123.559 120.400 -0.998 0.000 2.132 411 K HA 0.431 4.751 4.320 -0.000 0.000 0.241 411 K C 0.943 177.231 176.600 -0.519 0.000 1.000 411 K CA -0.633 55.102 56.287 -0.920 0.000 0.911 411 K CB 1.124 32.746 32.500 -1.462 0.000 1.093 411 K HN 0.524 nan 8.250 nan 0.000 0.460 412 T N -3.235 111.120 114.554 -0.333 0.000 3.037 412 T HA 0.084 4.433 4.350 -0.000 0.000 0.252 412 T C 0.655 175.311 174.700 -0.074 0.000 1.073 412 T CA -0.194 61.835 62.100 -0.118 0.000 1.091 412 T CB -0.109 68.709 68.868 -0.083 0.000 0.935 412 T HN 0.404 nan 8.240 nan 0.000 0.488 413 V N -1.508 118.289 119.914 -0.193 0.000 2.577 413 V HA 0.841 4.961 4.120 -0.000 0.000 0.303 413 V C -1.956 174.066 176.094 -0.120 0.000 1.042 413 V CA -1.622 60.645 62.300 -0.054 0.000 0.872 413 V CB 1.025 32.828 31.823 -0.034 0.000 0.998 413 V HN 0.354 nan 8.190 nan 0.000 0.423 414 W N 3.054 124.298 121.300 -0.093 0.000 2.950 414 W HA 0.766 5.426 4.660 -0.000 0.000 0.340 414 W C -2.944 173.568 176.519 -0.012 0.000 1.139 414 W CA -2.656 54.660 57.345 -0.049 0.000 1.188 414 W CB 1.414 30.859 29.460 -0.024 0.000 1.426 414 W HN 0.313 nan 8.180 nan 0.000 0.531 415 P HA 0.145 nan 4.420 nan 0.000 0.282 415 P C 0.881 178.312 177.300 0.218 0.000 1.262 415 P CA 0.271 63.484 63.100 0.188 0.000 0.773 415 P CB 1.003 32.795 31.700 0.153 0.000 0.879 416 T N 2.781 117.424 114.554 0.149 0.000 2.721 416 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 416 T C 1.680 176.463 174.700 0.139 0.000 1.038 416 T CA 1.491 63.667 62.100 0.128 0.000 1.145 416 T CB -0.314 68.601 68.868 0.078 0.000 0.858 416 T HN 0.449 nan 8.240 nan 0.000 0.459 417 R N 0.710 121.282 120.500 0.120 0.000 2.091 417 R HA -0.084 4.256 4.340 -0.000 0.000 0.238 417 R C 2.521 178.896 176.300 0.126 0.000 1.136 417 R CA 1.397 57.558 56.100 0.102 0.000 0.959 417 R CB -0.222 30.130 30.300 0.087 0.000 0.856 417 R HN 0.579 nan 8.270 nan 0.000 0.437 418 E N -0.379 119.934 120.200 0.188 0.000 2.106 418 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 418 E C 1.720 178.475 176.600 0.257 0.000 0.984 418 E CA 0.941 57.491 56.400 0.251 0.000 0.806 418 E CB -0.149 29.748 29.700 0.328 0.000 0.750 418 E HN 0.328 nan 8.360 nan 0.000 0.458 419 Y N 1.907 122.211 120.300 0.006 0.000 2.224 419 Y HA -0.204 4.346 4.550 -0.000 0.000 0.289 419 Y C 2.353 178.123 175.900 -0.217 0.000 1.146 419 Y CA 1.662 59.470 58.100 -0.487 0.000 1.182 419 Y CB -0.414 37.590 38.460 -0.760 0.000 0.983 419 Y HN -0.108 nan 8.280 nan 0.000 0.524 420 T N 0.286 114.763 114.554 -0.129 0.000 2.746 420 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 420 T C 1.398 176.030 174.700 -0.114 0.000 1.039 420 T CA 1.664 63.670 62.100 -0.157 0.000 1.142 420 T CB -0.335 68.516 68.868 -0.027 0.000 0.866 420 T HN 0.372 nan 8.240 nan 0.000 0.444 421 D N 0.461 120.862 120.400 0.002 0.000 2.144 421 D HA -0.050 4.590 4.640 -0.000 0.000 0.199 421 D C 1.709 178.069 176.300 0.101 0.000 0.984 421 D CA 0.681 54.721 54.000 0.068 0.000 0.834 421 D CB -0.420 40.455 40.800 0.124 0.000 0.955 421 D HN 0.347 nan 8.370 nan 0.000 0.465 422 F N 1.983 121.879 119.950 -0.090 0.000 2.134 422 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 422 F C 2.277 177.997 175.800 -0.133 0.000 1.097 422 F CA 1.331 59.288 58.000 -0.072 0.000 1.264 422 F CB -0.043 38.852 39.000 -0.176 0.000 1.001 422 F HN -0.212 nan 8.300 nan 0.000 0.479 423 R N 0.013 120.259 120.500 -0.425 0.000 2.081 423 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 423 R C 2.173 178.348 176.300 -0.209 0.000 1.131 423 R CA 1.790 57.611 56.100 -0.464 0.000 0.960 423 R CB -0.471 29.544 30.300 -0.475 0.000 0.856 423 R HN 0.305 nan 8.270 nan 0.000 0.436 424 E N -0.140 119.987 120.200 -0.122 0.000 2.031 424 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 424 E C 1.505 178.079 176.600 -0.043 0.000 0.994 424 E CA 1.201 57.565 56.400 -0.059 0.000 0.800 424 E CB -0.213 29.472 29.700 -0.025 0.000 0.752 424 E HN 0.295 nan 8.360 nan 0.000 0.447 425 Y N -0.923 119.320 120.300 -0.095 0.000 2.556 425 Y HA -0.215 4.335 4.550 -0.000 0.000 0.290 425 Y C 1.595 177.431 175.900 -0.106 0.000 1.149 425 Y CA 1.240 59.296 58.100 -0.072 0.000 1.329 425 Y CB 0.051 38.502 38.460 -0.014 0.000 0.975 425 Y HN 0.165 nan 8.280 nan 0.000 0.561 426 F N -0.685 119.136 119.950 -0.215 0.000 2.343 426 F HA 0.139 4.666 4.527 0.000 0.000 0.286 426 F C 1.187 176.872 175.800 -0.193 0.000 1.057 426 F CA 0.199 58.045 58.000 -0.256 0.000 1.365 426 F CB -0.145 38.566 39.000 -0.483 0.000 1.114 426 F HN -0.249 nan 8.300 nan 0.000 0.545 427 M N 0.000 119.607 119.600 0.012 0.000 2.572 427 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 427 M CA 0.000 55.263 55.300 -0.061 0.000 0.988 427 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 427 M HN 0.000 nan 8.290 nan 0.000 0.411