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 3kxp_1_J DATA FIRST_RESID 11 DATA SEQUENCE HFISRRVDIG RITLNVREKG SGPLXLFFHG ITSNSAVFEP LXIRLSDRFT DATA SEQUENCE TIAVDQRGHG LSDKPETGYE ANDYADDIAG LIRTLARGHA ILVGHSLGAR DATA SEQUENCE NSVTAAAKYP DLVRSVVAID FTPYIETEAL DALEARVNAG SQLFEDIKAV DATA SEQUENCE EAYLAGRYPN IPADAIRIRA ESGYQPVDGG LRPLASSAAX AQTARGLRSD DATA SEQUENCE LVPAYRDVTK PVLIVRGESS KLVSAAALAK TSRLRPDLPV VVVPGADHYV DATA SEQUENCE NEVSPEITLK AITNFIDA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 11 H C 0.000 175.155 175.328 -0.289 0.000 0.993 11 H CA 0.000 55.970 56.048 -0.131 0.000 1.023 11 H CB 0.000 29.706 29.762 -0.094 0.000 1.292 12 F N 3.025 123.045 119.950 0.116 0.000 2.469 12 F HA 0.423 4.950 4.527 -0.000 0.000 0.332 12 F C 0.727 176.545 175.800 0.031 0.000 1.103 12 F CA -1.060 56.971 58.000 0.052 0.000 0.979 12 F CB 1.560 40.575 39.000 0.025 0.000 1.137 12 F HN -0.034 nan 8.300 nan 0.000 0.463 13 I N 0.271 120.945 120.570 0.174 0.000 2.315 13 I HA 0.575 4.745 4.170 -0.000 0.000 0.291 13 I C -0.483 175.699 176.117 0.107 0.000 1.006 13 I CA -0.222 61.142 61.300 0.107 0.000 1.265 13 I CB 1.194 39.229 38.000 0.059 0.000 1.387 13 I HN 0.310 nan 8.210 nan 0.000 0.475 14 S N 7.011 122.761 115.700 0.083 0.000 2.554 14 S HA 0.717 5.187 4.470 -0.000 0.000 0.278 14 S C -0.283 174.345 174.600 0.047 0.000 1.242 14 S CA -0.805 57.432 58.200 0.062 0.000 1.051 14 S CB 1.179 64.408 63.200 0.049 0.000 0.986 14 S HN 0.871 nan 8.310 nan 0.000 0.502 15 R N 1.221 121.745 120.500 0.041 0.000 2.634 15 R HA 0.408 4.748 4.340 -0.000 0.000 0.263 15 R C -1.830 174.490 176.300 0.033 0.000 1.060 15 R CA -0.964 55.156 56.100 0.034 0.000 0.898 15 R CB 1.072 31.392 30.300 0.033 0.000 1.253 15 R HN 0.471 nan 8.270 nan 0.000 0.461 16 R N 1.790 122.308 120.500 0.030 0.000 2.202 16 R HA 0.357 4.697 4.340 -0.000 0.000 0.334 16 R C -0.548 175.768 176.300 0.027 0.000 1.036 16 R CA -0.641 55.477 56.100 0.031 0.000 0.878 16 R CB 1.818 32.135 30.300 0.028 0.000 1.067 16 R HN 0.315 nan 8.270 nan 0.000 0.457 17 V N 3.132 123.064 119.914 0.030 0.000 2.407 17 V HA 0.053 4.173 4.120 -0.000 0.000 0.278 17 V C 0.011 176.118 176.094 0.022 0.000 1.037 17 V CA -0.603 61.712 62.300 0.025 0.000 0.900 17 V CB 1.482 33.322 31.823 0.028 0.000 0.983 17 V HN 0.623 nan 8.190 nan 0.000 0.459 18 D N 4.970 125.379 120.400 0.015 0.000 2.339 18 D HA 0.226 4.866 4.640 -0.000 0.000 0.241 18 D C 0.656 176.960 176.300 0.006 0.000 1.183 18 D CA -0.404 53.602 54.000 0.010 0.000 0.859 18 D CB 1.052 41.857 40.800 0.007 0.000 1.067 18 D HN 0.590 nan 8.370 nan 0.000 0.484 19 I N 1.274 121.846 120.570 0.003 0.000 3.874 19 I HA 0.476 4.646 4.170 -0.000 0.000 0.331 19 I C 1.088 177.197 176.117 -0.013 0.000 1.489 19 I CA -0.320 60.978 61.300 -0.004 0.000 1.187 19 I CB -0.020 37.978 38.000 -0.003 0.000 1.150 19 I HN 0.507 nan 8.210 nan 0.000 0.412 20 G N 3.754 112.548 108.800 -0.010 0.000 4.951 20 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.295 20 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.295 20 G C 1.233 176.124 174.900 -0.016 0.000 1.540 20 G CA 0.397 45.489 45.100 -0.013 0.000 1.044 20 G HN 0.583 nan 8.290 nan 0.000 0.731 21 R N 1.172 121.658 120.500 -0.023 0.000 2.211 21 R HA 0.314 4.654 4.340 -0.000 0.000 0.240 21 R C 1.516 177.796 176.300 -0.034 0.000 1.144 21 R CA 1.720 57.802 56.100 -0.030 0.000 0.992 21 R CB 0.126 30.403 30.300 -0.038 0.000 0.869 21 R HN 0.888 nan 8.270 nan 0.000 0.462 22 I N -1.537 119.018 120.570 -0.025 0.000 3.016 22 I HA 0.136 4.306 4.170 -0.000 0.000 0.307 22 I C -1.631 174.485 176.117 -0.002 0.000 1.516 22 I CA -0.726 60.562 61.300 -0.020 0.000 0.938 22 I CB 2.647 40.624 38.000 -0.038 0.000 1.335 22 I HN -0.097 nan 8.210 nan 0.000 0.553 23 T N 4.948 119.507 114.554 0.008 0.000 2.786 23 T HA 0.631 4.981 4.350 -0.000 0.000 0.283 23 T C -0.762 173.959 174.700 0.036 0.000 0.992 23 T CA -0.343 61.769 62.100 0.020 0.000 0.954 23 T CB 0.900 69.780 68.868 0.019 0.000 0.934 23 T HN 0.264 nan 8.240 nan 0.000 0.440 24 L N 3.253 124.503 121.223 0.044 0.000 2.346 24 L HA 0.562 4.902 4.340 -0.000 0.000 0.274 24 L C 0.180 177.085 176.870 0.059 0.000 1.007 24 L CA -1.185 53.695 54.840 0.066 0.000 0.818 24 L CB 1.722 43.831 42.059 0.083 0.000 1.284 24 L HN 0.477 nan 8.230 nan 0.000 0.424 25 N N 1.378 120.118 118.700 0.066 0.000 2.529 25 N HA 0.532 5.272 4.740 -0.000 0.000 0.278 25 N C -1.188 174.350 175.510 0.047 0.000 1.146 25 N CA -0.155 52.926 53.050 0.051 0.000 0.980 25 N CB 1.336 39.852 38.487 0.048 0.000 1.124 25 N HN 0.318 nan 8.380 nan 0.000 0.458 26 V N 2.859 122.795 119.914 0.037 0.000 3.078 26 V HA 0.549 4.669 4.120 -0.000 0.000 0.311 26 V C -0.613 175.502 176.094 0.035 0.000 1.138 26 V CA -0.836 61.481 62.300 0.027 0.000 1.007 26 V CB 2.212 34.052 31.823 0.028 0.000 1.045 26 V HN 0.662 nan 8.190 nan 0.000 0.432 27 R N 1.933 122.450 120.500 0.029 0.000 2.451 27 R HA 0.595 4.935 4.340 -0.000 0.000 0.307 27 R C -0.851 175.540 176.300 0.152 0.000 0.965 27 R CA -0.508 55.636 56.100 0.074 0.000 0.865 27 R CB 2.404 32.678 30.300 -0.044 0.000 1.174 27 R HN 0.785 nan 8.270 nan 0.000 0.455 28 E N 2.591 122.920 120.200 0.215 0.000 2.320 28 E HA 0.527 4.877 4.350 -0.000 0.000 0.264 28 E C -1.314 175.387 176.600 0.169 0.000 0.923 28 E CA -0.834 55.679 56.400 0.187 0.000 0.796 28 E CB 2.034 31.793 29.700 0.097 0.000 1.262 28 E HN 0.399 nan 8.360 nan 0.000 0.428 29 K N 1.220 121.660 120.400 0.067 0.000 2.703 29 K HA 0.449 4.769 4.320 -0.000 0.000 0.285 29 K C -0.823 175.752 176.600 -0.042 0.000 1.014 29 K CA 0.134 56.352 56.287 -0.116 0.000 0.858 29 K CB 1.201 33.377 32.500 -0.541 0.000 1.467 29 K HN 0.812 nan 8.250 nan 0.000 0.383 30 G N 0.797 109.555 108.800 -0.070 0.000 2.796 30 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.226 30 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.226 30 G C -0.860 174.047 174.900 0.011 0.000 1.381 30 G CA -0.148 44.941 45.100 -0.018 0.000 0.867 30 G HN 1.412 nan 8.290 nan 0.000 0.552 31 S N -1.262 114.447 115.700 0.016 0.000 2.607 31 S HA 1.098 5.568 4.470 -0.000 0.000 0.273 31 S C 0.449 175.049 174.600 -0.000 0.000 1.148 31 S CA 0.564 58.770 58.200 0.011 0.000 0.833 31 S CB 1.701 64.894 63.200 -0.010 0.000 1.130 31 S HN 3.192 nan 8.310 nan 0.000 0.470 32 G N 0.405 109.202 108.800 -0.006 0.000 2.362 32 G HA2 0.197 4.157 3.960 -0.000 0.000 0.517 32 G HA3 0.197 4.157 3.960 -0.000 0.000 0.517 32 G C -3.446 171.471 174.900 0.028 0.000 1.256 32 G CA -0.719 44.353 45.100 -0.046 0.000 1.027 32 G HN 0.799 nan 8.290 nan 0.000 0.491 33 P HA 0.383 nan 4.420 nan 0.000 0.266 33 P C 0.449 177.907 177.300 0.263 0.000 1.193 33 P CA -0.308 62.892 63.100 0.166 0.000 0.770 33 P CB 0.509 32.338 31.700 0.215 0.000 0.836 37 F N 2.158 121.652 119.950 -0.761 0.000 2.482 37 F HA 0.709 5.236 4.527 -0.000 0.000 0.331 37 F C -0.483 174.596 175.800 -1.202 0.000 1.115 37 F CA -0.569 56.846 58.000 -0.974 0.000 0.955 37 F CB 1.621 39.881 39.000 -1.234 0.000 1.136 37 F HN 0.033 nan 8.300 nan 0.000 0.452 38 F N 2.573 122.300 119.950 -0.372 0.000 2.507 38 F HA 0.323 4.850 4.527 -0.000 0.000 0.328 38 F C 0.520 176.391 175.800 0.118 0.000 1.136 38 F CA -1.145 56.774 58.000 -0.136 0.000 0.930 38 F CB 0.997 39.890 39.000 -0.178 0.000 1.166 38 F HN 0.509 nan 8.300 nan 0.000 0.436 39 H N 0.695 120.062 119.070 0.496 0.000 2.639 39 H HA 0.616 5.172 4.556 -0.000 0.000 0.373 39 H C 0.109 175.547 175.328 0.183 0.000 1.372 39 H CA -0.363 55.968 56.048 0.472 0.000 1.448 39 H CB 0.513 30.444 29.762 0.281 0.000 1.544 39 H HN 0.715 nan 8.280 nan 0.000 0.615 40 G N -0.334 108.596 108.800 0.218 0.000 2.535 40 G HA2 0.366 4.326 3.960 -0.000 0.000 0.303 40 G HA3 0.366 4.326 3.960 -0.000 0.000 0.303 40 G C -0.233 174.801 174.900 0.224 0.000 1.237 40 G CA -1.014 44.121 45.100 0.058 0.000 0.986 40 G HN 0.752 nan 8.290 nan 0.000 0.494 41 I N 0.496 121.186 120.570 0.200 0.000 2.775 41 I HA 0.040 4.210 4.170 -0.000 0.000 0.290 41 I C 1.777 178.153 176.117 0.432 0.000 1.203 41 I CA 1.861 63.382 61.300 0.368 0.000 1.433 41 I CB 0.752 38.903 38.000 0.252 0.000 1.354 41 I HN 1.127 nan 8.210 nan 0.000 0.579 42 T N 0.835 115.715 114.554 0.542 0.000 8.466 42 T HA -0.256 4.094 4.350 -0.000 0.000 0.319 42 T C 0.491 175.349 174.700 0.263 0.000 2.022 42 T CA 1.182 63.456 62.100 0.290 0.000 3.147 42 T CB -1.639 67.372 68.868 0.238 0.000 2.153 42 T HN 0.725 nan 8.240 nan 0.000 1.109 43 S N 1.923 117.813 115.700 0.317 0.000 2.607 43 S HA 0.715 5.185 4.470 -0.000 0.000 0.272 43 S C 0.120 174.597 174.600 -0.205 0.000 1.166 43 S CA 0.231 58.491 58.200 0.101 0.000 1.021 43 S CB 0.891 64.178 63.200 0.145 0.000 1.113 43 S HN 1.319 nan 8.310 nan 0.000 0.531 44 N N -2.045 116.449 118.700 -0.343 0.000 3.020 44 N HA 0.259 4.999 4.740 -0.000 0.000 0.248 44 N C 0.344 175.749 175.510 -0.175 0.000 1.480 44 N CA -0.063 52.666 53.050 -0.536 0.000 0.874 44 N CB 0.705 39.047 38.487 -0.242 0.000 1.433 44 N HN 0.362 nan 8.380 nan 0.000 0.530 45 S N -1.082 114.592 115.700 -0.044 0.000 2.419 45 S HA -0.167 4.303 4.470 -0.000 0.000 0.235 45 S C 1.875 176.502 174.600 0.045 0.000 1.019 45 S CA 0.904 59.180 58.200 0.126 0.000 0.982 45 S CB -1.015 62.216 63.200 0.051 0.000 0.789 45 S HN 0.787 nan 8.310 nan 0.000 0.490 46 A N 2.020 124.802 122.820 -0.062 0.000 2.024 46 A HA 0.011 4.331 4.320 -0.000 0.000 0.220 46 A C 2.444 179.933 177.584 -0.159 0.000 1.164 46 A CA 1.609 53.569 52.037 -0.128 0.000 0.643 46 A CB -1.270 17.667 19.000 -0.105 0.000 0.806 46 A HN 1.202 nan 8.150 nan 0.000 0.451 47 V N -4.307 115.499 119.914 -0.180 0.000 3.026 47 V HA -0.119 4.001 4.120 -0.000 0.000 0.265 47 V C 1.829 177.677 176.094 -0.409 0.000 1.121 47 V CA 1.739 63.851 62.300 -0.314 0.000 1.142 47 V CB -1.213 30.358 31.823 -0.420 0.000 0.730 47 V HN 0.417 nan 8.190 nan 0.000 0.503 48 F N 0.464 120.300 119.950 -0.190 0.000 2.749 48 F HA 0.291 4.818 4.527 -0.000 0.000 0.300 48 F C 2.290 177.846 175.800 -0.405 0.000 1.103 48 F CA 0.415 58.255 58.000 -0.267 0.000 1.342 48 F CB -0.075 38.739 39.000 -0.311 0.000 1.098 48 F HN 0.133 nan 8.300 nan 0.000 0.586 49 E N 1.012 121.028 120.200 -0.307 0.000 2.070 49 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 49 E C -0.603 175.905 176.600 -0.152 0.000 1.004 49 E CA 1.472 57.583 56.400 -0.481 0.000 0.805 49 E CB -1.372 27.968 29.700 -0.599 0.000 0.744 49 E HN 0.326 nan 8.360 nan 0.000 0.451 50 P HA -0.121 nan 4.420 nan 0.000 0.218 50 P C 0.549 177.844 177.300 -0.008 0.000 1.148 50 P CA 0.761 63.842 63.100 -0.031 0.000 0.822 50 P CB 0.085 31.756 31.700 -0.048 0.000 0.784 54 R N 1.322 121.852 120.500 0.050 0.000 2.276 54 R HA 0.244 4.584 4.340 -0.000 0.000 0.203 54 R C 1.465 177.824 176.300 0.097 0.000 1.017 54 R CA 0.916 57.051 56.100 0.059 0.000 1.010 54 R CB 0.064 30.401 30.300 0.061 0.000 0.900 54 R HN 0.394 nan 8.270 nan 0.000 0.469 55 L N -0.564 120.736 121.223 0.129 0.000 2.817 55 L HA 0.181 4.521 4.340 -0.000 0.000 0.248 55 L C 1.644 178.663 176.870 0.248 0.000 1.133 55 L CA 0.011 54.986 54.840 0.224 0.000 0.935 55 L CB 0.313 42.510 42.059 0.229 0.000 1.266 55 L HN -0.078 nan 8.230 nan 0.000 0.535 56 S N 1.193 116.970 115.700 0.130 0.000 2.374 56 S HA -0.235 4.235 4.470 -0.000 0.000 0.227 56 S C 1.469 176.104 174.600 0.058 0.000 1.037 56 S CA 2.210 60.454 58.200 0.073 0.000 1.024 56 S CB -0.373 62.797 63.200 -0.049 0.000 0.861 56 S HN 0.693 nan 8.310 nan 0.000 0.456 57 D N 0.816 121.240 120.400 0.040 0.000 2.263 57 D HA -0.147 4.493 4.640 -0.000 0.000 0.208 57 D C 1.662 177.952 176.300 -0.017 0.000 0.971 57 D CA 1.021 55.026 54.000 0.007 0.000 0.867 57 D CB -0.184 40.618 40.800 0.003 0.000 0.929 57 D HN 0.371 nan 8.370 nan 0.000 0.492 58 R N -1.699 118.802 120.500 0.002 0.000 2.344 58 R HA 0.304 4.644 4.340 -0.000 0.000 0.209 58 R C -0.384 175.637 176.300 -0.466 0.000 0.886 58 R CA -0.048 55.915 56.100 -0.228 0.000 1.040 58 R CB 0.539 30.672 30.300 -0.279 0.000 1.114 58 R HN 0.103 nan 8.270 nan 0.000 0.547 59 F N -0.800 119.175 119.950 0.041 0.000 2.603 59 F HA 0.327 4.854 4.527 -0.000 0.000 0.317 59 F C 0.088 175.924 175.800 0.060 0.000 1.066 59 F CA -1.102 56.933 58.000 0.057 0.000 0.941 59 F CB 1.894 40.947 39.000 0.087 0.000 1.291 59 F HN -0.372 nan 8.300 nan 0.000 0.472 60 T N 0.988 115.701 114.554 0.265 0.000 2.992 60 T HA 0.216 4.566 4.350 -0.000 0.000 0.299 60 T C 0.061 174.889 174.700 0.213 0.000 1.027 60 T CA -0.479 61.724 62.100 0.173 0.000 1.001 60 T CB -0.632 68.308 68.868 0.120 0.000 1.005 60 T HN 0.646 nan 8.240 nan 0.000 0.599 61 T N 2.167 116.855 114.554 0.223 0.000 2.761 61 T HA 0.582 4.932 4.350 -0.000 0.000 0.296 61 T C -0.032 174.776 174.700 0.180 0.000 0.934 61 T CA -0.632 61.623 62.100 0.258 0.000 1.091 61 T CB -0.081 68.898 68.868 0.184 0.000 0.896 61 T HN 0.437 nan 8.240 nan 0.000 0.515 62 I N 2.912 123.591 120.570 0.183 0.000 2.439 62 I HA 0.525 4.695 4.170 -0.000 0.000 0.285 62 I C 0.267 176.382 176.117 -0.003 0.000 1.021 62 I CA -1.221 60.127 61.300 0.079 0.000 1.091 62 I CB 1.654 39.688 38.000 0.056 0.000 1.242 62 I HN 0.850 nan 8.210 nan 0.000 0.439 63 A N 6.517 129.277 122.820 -0.099 0.000 2.310 63 A HA 0.794 5.114 4.320 -0.000 0.000 0.299 63 A C -0.527 176.972 177.584 -0.141 0.000 1.147 63 A CA -0.401 51.529 52.037 -0.179 0.000 0.818 63 A CB 1.048 19.947 19.000 -0.169 0.000 1.096 63 A HN 0.455 nan 8.150 nan 0.000 0.495 64 V N 2.718 122.508 119.914 -0.208 0.000 2.487 64 V HA 0.259 4.379 4.120 -0.000 0.000 0.298 64 V C -0.908 175.268 176.094 0.136 0.000 1.028 64 V CA -0.832 61.418 62.300 -0.082 0.000 0.860 64 V CB 1.796 33.502 31.823 -0.194 0.000 0.991 64 V HN 0.877 nan 8.190 nan 0.000 0.427 65 D N 3.955 124.448 120.400 0.155 0.000 2.325 65 D HA 0.301 4.941 4.640 -0.000 0.000 0.251 65 D C 0.245 176.750 176.300 0.343 0.000 1.196 65 D CA 0.173 54.311 54.000 0.230 0.000 0.866 65 D CB 0.969 41.839 40.800 0.117 0.000 1.101 65 D HN 0.552 nan 8.370 nan 0.000 0.476 66 Q N 1.244 121.389 119.800 0.574 0.000 2.317 66 Q HA 0.264 4.604 4.340 -0.000 0.000 0.229 66 Q C 0.383 176.666 176.000 0.472 0.000 0.984 66 Q CA -0.849 55.223 55.803 0.449 0.000 0.911 66 Q CB 1.135 30.112 28.738 0.398 0.000 1.217 66 Q HN 0.386 nan 8.270 nan 0.000 0.501 67 R N -0.179 120.510 120.500 0.315 0.000 2.566 67 R HA 0.066 4.406 4.340 -0.000 0.000 0.273 67 R C 0.654 177.287 176.300 0.554 0.000 0.981 67 R CA 0.763 57.002 56.100 0.231 0.000 1.091 67 R CB -0.449 29.761 30.300 -0.151 0.000 0.924 67 R HN 0.901 nan 8.270 nan 0.000 0.411 68 G N 0.858 109.915 108.800 0.427 0.000 2.234 68 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 68 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 68 G C -0.059 174.872 174.900 0.051 0.000 0.987 68 G CA 0.403 45.676 45.100 0.290 0.000 0.625 68 G HN 0.861 nan 8.290 nan 0.000 0.532 69 H N -0.110 119.085 119.070 0.207 0.000 2.651 69 H HA 0.490 5.046 4.556 -0.000 0.000 0.353 69 H C 1.387 176.738 175.328 0.037 0.000 1.178 69 H CA -0.332 55.787 56.048 0.117 0.000 1.224 69 H CB 1.236 31.107 29.762 0.181 0.000 1.702 69 H HN 0.851 nan 8.280 nan 0.000 0.550 70 G N 0.661 109.506 108.800 0.074 0.000 2.698 70 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.346 70 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.346 70 G C 0.585 175.500 174.900 0.024 0.000 1.287 70 G CA 0.904 46.007 45.100 0.006 0.000 0.990 70 G HN 0.565 nan 8.290 nan 0.000 0.545 71 L N 1.416 122.659 121.223 0.034 0.000 2.791 71 L HA 0.348 4.688 4.340 -0.000 0.000 0.239 71 L C 0.847 177.749 176.870 0.054 0.000 1.203 71 L CA -0.224 54.637 54.840 0.036 0.000 1.002 71 L CB 0.193 42.267 42.059 0.026 0.000 1.295 71 L HN 0.258 nan 8.230 nan 0.000 0.504 72 S N -0.933 114.816 115.700 0.083 0.000 2.693 72 S HA 0.274 4.744 4.470 -0.000 0.000 0.276 72 S C -0.179 174.472 174.600 0.085 0.000 1.192 72 S CA -0.768 57.488 58.200 0.094 0.000 0.994 72 S CB 1.311 64.595 63.200 0.141 0.000 1.012 72 S HN 0.124 nan 8.310 nan 0.000 0.550 73 D N 1.548 121.990 120.400 0.070 0.000 2.400 73 D HA 0.169 4.809 4.640 -0.000 0.000 0.238 73 D C -0.246 176.107 176.300 0.088 0.000 1.157 73 D CA 0.490 54.525 54.000 0.058 0.000 0.889 73 D CB 0.373 41.191 40.800 0.031 0.000 1.199 73 D HN 0.321 nan 8.370 nan 0.000 0.436 74 K N 2.151 122.606 120.400 0.091 0.000 2.679 74 K HA 0.254 4.574 4.320 -0.000 0.000 0.188 74 K C -2.229 174.462 176.600 0.152 0.000 1.055 74 K CA -1.285 55.093 56.287 0.153 0.000 1.006 74 K CB 1.491 34.055 32.500 0.106 0.000 1.317 74 K HN 0.281 nan 8.250 nan 0.000 0.584 75 P HA -0.031 nan 4.420 nan 0.000 0.269 75 P C 0.377 177.781 177.300 0.174 0.000 1.217 75 P CA 0.065 63.212 63.100 0.077 0.000 0.783 75 P CB 1.016 32.689 31.700 -0.046 0.000 0.898 76 E N -0.653 119.612 120.200 0.109 0.000 2.265 76 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 76 E C 0.676 177.383 176.600 0.178 0.000 0.996 76 E CA 1.106 57.575 56.400 0.114 0.000 0.832 76 E CB 0.097 29.834 29.700 0.062 0.000 0.756 76 E HN 0.548 nan 8.360 nan 0.000 0.491 77 T N -2.932 111.729 114.554 0.179 0.000 2.769 77 T HA 0.513 4.863 4.350 -0.000 0.000 0.306 77 T C -1.171 173.517 174.700 -0.021 0.000 1.400 77 T CA -0.169 62.049 62.100 0.197 0.000 1.007 77 T CB 1.410 70.339 68.868 0.101 0.000 1.392 77 T HN 0.228 nan 8.240 nan 0.000 0.500 78 G N 1.631 110.412 108.800 -0.032 0.000 2.919 78 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.225 78 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.225 78 G C -0.517 174.035 174.900 -0.580 0.000 1.117 78 G CA -0.033 44.913 45.100 -0.256 0.000 1.033 78 G HN 0.651 nan 8.290 nan 0.000 0.532 79 Y N 0.002 120.287 120.300 -0.026 0.000 2.716 79 Y HA 0.344 4.894 4.550 -0.000 0.000 0.260 79 Y C 1.041 177.056 175.900 0.193 0.000 1.141 79 Y CA -0.682 57.431 58.100 0.022 0.000 1.168 79 Y CB 0.538 39.071 38.460 0.121 0.000 1.189 79 Y HN 0.306 nan 8.280 nan 0.000 0.549 80 E N 0.137 120.442 120.200 0.174 0.000 2.342 80 E HA 0.314 4.664 4.350 -0.000 0.000 0.257 80 E C 1.152 177.878 176.600 0.210 0.000 1.150 80 E CA 0.369 56.871 56.400 0.169 0.000 0.926 80 E CB 1.123 30.875 29.700 0.085 0.000 1.074 80 E HN 0.281 nan 8.360 nan 0.000 0.449 81 A N 1.624 124.523 122.820 0.131 0.000 1.940 81 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 81 A C 1.862 179.495 177.584 0.081 0.000 1.176 81 A CA 2.105 54.193 52.037 0.085 0.000 0.631 81 A CB -0.655 18.350 19.000 0.009 0.000 0.814 81 A HN 0.756 nan 8.150 nan 0.000 0.446 82 N N -0.588 118.143 118.700 0.053 0.000 2.120 82 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 82 N C 1.075 176.604 175.510 0.030 0.000 1.024 82 N CA 1.305 54.373 53.050 0.030 0.000 0.852 82 N CB -0.128 38.366 38.487 0.012 0.000 1.003 82 N HN 0.469 nan 8.380 nan 0.000 0.424 83 D N -0.031 120.370 120.400 0.002 0.000 2.097 83 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 83 D C 1.581 177.824 176.300 -0.095 0.000 0.989 83 D CA 1.200 55.142 54.000 -0.096 0.000 0.827 83 D CB -0.512 40.146 40.800 -0.236 0.000 0.966 83 D HN 0.427 nan 8.370 nan 0.000 0.456 84 Y N 1.477 121.739 120.300 -0.063 0.000 2.242 84 Y HA -0.113 4.437 4.550 -0.000 0.000 0.291 84 Y C 2.598 178.443 175.900 -0.091 0.000 1.137 84 Y CA 1.039 59.096 58.100 -0.072 0.000 1.181 84 Y CB -0.233 38.176 38.460 -0.086 0.000 0.989 84 Y HN -0.059 nan 8.280 nan 0.000 0.527 85 A N -0.123 122.751 122.820 0.091 0.000 1.929 85 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 85 A C 1.815 179.464 177.584 0.109 0.000 1.176 85 A CA 1.810 53.879 52.037 0.053 0.000 0.628 85 A CB -0.502 18.531 19.000 0.056 0.000 0.816 85 A HN 0.330 nan 8.150 nan 0.000 0.444 86 D N 0.234 120.697 120.400 0.106 0.000 2.178 86 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 86 D C 1.062 177.346 176.300 -0.026 0.000 0.974 86 D CA 1.176 55.225 54.000 0.081 0.000 0.841 86 D CB -0.344 40.495 40.800 0.064 0.000 0.953 86 D HN 0.341 nan 8.370 nan 0.000 0.478 87 D N 0.479 120.870 120.400 -0.015 0.000 2.144 87 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 87 D C 2.236 178.542 176.300 0.010 0.000 0.984 87 D CA 0.380 54.375 54.000 -0.009 0.000 0.834 87 D CB -0.141 40.666 40.800 0.012 0.000 0.955 87 D HN 0.286 nan 8.370 nan 0.000 0.465 88 I N 0.660 121.227 120.570 -0.005 0.000 2.252 88 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 88 I C 2.393 178.471 176.117 -0.064 0.000 1.102 88 I CA 0.816 62.115 61.300 -0.002 0.000 1.385 88 I CB -0.181 37.734 38.000 -0.141 0.000 1.064 88 I HN -0.068 nan 8.210 nan 0.000 0.414 89 A N 1.039 123.738 122.820 -0.202 0.000 1.877 89 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 89 A C 2.441 179.861 177.584 -0.273 0.000 1.186 89 A CA 1.889 53.660 52.037 -0.444 0.000 0.620 89 A CB -1.433 16.819 19.000 -1.247 0.000 0.822 89 A HN 0.443 nan 8.150 nan 0.000 0.443 90 G N -0.378 108.307 108.800 -0.193 0.000 2.418 90 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 90 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 90 G C 1.487 176.355 174.900 -0.054 0.000 1.158 90 G CA 0.987 46.021 45.100 -0.109 0.000 0.771 90 G HN 0.415 nan 8.290 nan 0.000 0.545 91 L N 0.636 121.849 121.223 -0.017 0.000 2.141 91 L HA 0.090 4.430 4.340 -0.000 0.000 0.209 91 L C 2.630 179.512 176.870 0.020 0.000 1.094 91 L CA 1.369 56.224 54.840 0.024 0.000 0.763 91 L CB -0.573 41.535 42.059 0.082 0.000 0.908 91 L HN 0.266 nan 8.230 nan 0.000 0.437 92 I N -0.326 120.247 120.570 0.005 0.000 2.315 92 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 92 I C 2.682 178.794 176.117 -0.008 0.000 1.117 92 I CA 0.808 62.115 61.300 0.011 0.000 1.404 92 I CB -0.199 37.802 38.000 0.003 0.000 1.071 92 I HN 0.237 nan 8.210 nan 0.000 0.419 93 R N 0.230 120.707 120.500 -0.038 0.000 2.062 93 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 93 R C 2.349 178.638 176.300 -0.018 0.000 1.136 93 R CA 1.989 58.067 56.100 -0.037 0.000 0.948 93 R CB -0.727 29.537 30.300 -0.060 0.000 0.845 93 R HN 0.244 nan 8.270 nan 0.000 0.430 94 T N 1.685 116.230 114.554 -0.015 0.000 2.737 94 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 94 T C 1.777 176.479 174.700 0.004 0.000 1.040 94 T CA 1.192 63.289 62.100 -0.005 0.000 1.142 94 T CB -0.158 68.710 68.868 -0.000 0.000 0.861 94 T HN 0.134 nan 8.240 nan 0.000 0.456 95 L N 0.540 121.770 121.223 0.010 0.000 2.156 95 L HA 0.157 4.497 4.340 -0.000 0.000 0.208 95 L C 1.646 178.523 176.870 0.013 0.000 1.095 95 L CA 0.372 55.222 54.840 0.018 0.000 0.770 95 L CB -0.751 41.326 42.059 0.030 0.000 0.914 95 L HN 0.291 nan 8.230 nan 0.000 0.439 96 A N 1.199 124.022 122.820 0.006 0.000 2.415 96 A HA -0.251 4.069 4.320 -0.000 0.000 0.292 96 A C 0.778 178.363 177.584 0.002 0.000 1.452 96 A CA 0.946 52.983 52.037 -0.000 0.000 0.750 96 A CB -1.474 17.524 19.000 -0.004 0.000 1.099 96 A HN 0.614 nan 8.150 nan 0.000 0.391 97 R N -0.214 120.292 120.500 0.011 0.000 2.668 97 R HA 0.451 4.791 4.340 -0.000 0.000 0.435 97 R C 0.849 177.155 176.300 0.010 0.000 1.059 97 R CA 0.331 56.439 56.100 0.013 0.000 1.073 97 R CB 0.437 30.755 30.300 0.031 0.000 1.401 97 R HN 2.097 nan 8.270 nan 0.000 0.590 98 G N 1.573 110.364 108.800 -0.016 0.000 2.756 98 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.678 98 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.678 98 G C -0.447 174.474 174.900 0.035 0.000 1.349 98 G CA -0.579 44.481 45.100 -0.068 0.000 0.847 98 G HN 0.569 nan 8.290 nan 0.000 0.548 99 H N -0.565 118.515 119.070 0.017 0.000 2.836 99 H HA 0.714 5.270 4.556 -0.000 0.000 0.368 99 H C 0.538 175.881 175.328 0.026 0.000 1.164 99 H CA 0.048 56.107 56.048 0.017 0.000 1.425 99 H CB 0.299 30.069 29.762 0.014 0.000 1.414 99 H HN 1.782 nan 8.280 nan 0.000 0.614 100 A N 2.072 124.992 122.820 0.167 0.000 2.380 100 A HA 0.588 4.908 4.320 -0.000 0.000 0.315 100 A C -0.377 177.189 177.584 -0.029 0.000 1.101 100 A CA -1.004 51.083 52.037 0.083 0.000 0.771 100 A CB 0.926 19.976 19.000 0.083 0.000 1.287 100 A HN 0.693 nan 8.150 nan 0.000 0.436 101 I N 1.289 121.824 120.570 -0.058 0.000 2.365 101 I HA 0.241 4.411 4.170 -0.000 0.000 0.291 101 I C -1.043 174.998 176.117 -0.126 0.000 1.004 101 I CA -0.526 60.700 61.300 -0.124 0.000 1.311 101 I CB 1.265 39.157 38.000 -0.181 0.000 1.401 101 I HN 0.343 nan 8.210 nan 0.000 0.491 102 L N 7.647 128.811 121.223 -0.098 0.000 2.287 102 L HA 0.407 4.747 4.340 -0.000 0.000 0.287 102 L C -0.263 176.524 176.870 -0.138 0.000 1.022 102 L CA -0.432 54.374 54.840 -0.056 0.000 0.814 102 L CB 1.523 43.571 42.059 -0.019 0.000 1.217 102 L HN 0.221 nan 8.230 nan 0.000 0.420 103 V N 3.055 122.798 119.914 -0.285 0.000 2.313 103 V HA 0.819 4.939 4.120 -0.000 0.000 0.278 103 V C 0.476 176.492 176.094 -0.129 0.000 1.017 103 V CA -0.456 61.647 62.300 -0.329 0.000 0.823 103 V CB 1.230 32.587 31.823 -0.777 0.000 1.010 103 V HN 0.829 nan 8.190 nan 0.000 0.443 104 G N 2.317 111.137 108.800 0.033 0.000 2.524 104 G HA2 0.568 4.528 3.960 -0.000 0.000 0.310 104 G HA3 0.568 4.528 3.960 -0.000 0.000 0.310 104 G C -1.456 173.596 174.900 0.253 0.000 1.279 104 G CA -0.506 44.687 45.100 0.155 0.000 0.974 104 G HN 0.730 nan 8.290 nan 0.000 0.484 105 H N 1.578 120.779 119.070 0.218 0.000 2.539 105 H HA 0.472 5.028 4.556 -0.000 0.000 0.332 105 H C 0.869 176.266 175.328 0.115 0.000 1.031 105 H CA 0.185 56.337 56.048 0.173 0.000 1.206 105 H CB 1.532 31.428 29.762 0.223 0.000 1.446 105 H HN 0.740 nan 8.280 nan 0.000 0.496 106 S N 2.792 118.468 115.700 -0.041 0.000 4.155 106 S HA -0.366 4.104 4.470 -0.000 0.000 0.542 106 S C 1.647 176.128 174.600 -0.197 0.000 1.863 106 S CA 1.891 60.129 58.200 0.064 0.000 4.239 106 S CB -1.237 61.944 63.200 -0.033 0.000 0.331 106 S HN 0.693 nan 8.310 nan 0.000 0.461 107 L N 2.765 123.825 121.223 -0.272 0.000 2.051 107 L HA 0.049 4.389 4.340 -0.000 0.000 0.214 107 L C 2.348 178.942 176.870 -0.459 0.000 1.076 107 L CA 3.205 57.761 54.840 -0.473 0.000 0.758 107 L CB -1.343 40.487 42.059 -0.380 0.000 0.890 107 L HN 0.660 nan 8.230 nan 0.000 0.433 108 G N -1.291 107.348 108.800 -0.270 0.000 2.418 108 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 108 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 108 G C 1.581 176.378 174.900 -0.172 0.000 1.158 108 G CA 0.837 45.842 45.100 -0.158 0.000 0.771 108 G HN 0.687 nan 8.290 nan 0.000 0.545 109 A N 0.633 123.397 122.820 -0.093 0.000 1.873 109 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 109 A C 2.389 179.896 177.584 -0.129 0.000 1.186 109 A CA 1.823 53.834 52.037 -0.042 0.000 0.616 109 A CB -0.463 18.609 19.000 0.119 0.000 0.823 109 A HN 0.244 nan 8.150 nan 0.000 0.442 110 R N 0.609 120.926 120.500 -0.305 0.000 2.096 110 R HA -0.174 4.166 4.340 -0.000 0.000 0.240 110 R C 1.580 177.712 176.300 -0.281 0.000 1.139 110 R CA 2.221 58.094 56.100 -0.378 0.000 0.952 110 R CB -0.896 28.830 30.300 -0.957 0.000 0.854 110 R HN 0.576 nan 8.270 nan 0.000 0.436 111 N N 0.242 118.727 118.700 -0.358 0.000 2.120 111 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 111 N C 1.859 177.180 175.510 -0.315 0.000 1.024 111 N CA 1.631 54.490 53.050 -0.319 0.000 0.852 111 N CB -0.403 37.844 38.487 -0.400 0.000 1.003 111 N HN 0.158 nan 8.380 nan 0.000 0.424 112 S N 0.502 115.987 115.700 -0.359 0.000 2.355 112 S HA -0.036 4.434 4.470 -0.000 0.000 0.222 112 S C 2.266 176.742 174.600 -0.206 0.000 1.031 112 S CA 0.779 58.786 58.200 -0.322 0.000 0.993 112 S CB -0.293 62.743 63.200 -0.272 0.000 0.859 112 S HN 0.087 nan 8.310 nan 0.000 0.453 113 V N 1.894 121.693 119.914 -0.193 0.000 2.407 113 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 113 V C 2.483 178.477 176.094 -0.166 0.000 1.055 113 V CA 1.976 64.143 62.300 -0.222 0.000 1.049 113 V CB -1.383 30.226 31.823 -0.357 0.000 0.662 113 V HN 0.501 nan 8.190 nan 0.000 0.455 114 T N 0.576 115.052 114.554 -0.129 0.000 2.746 114 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 114 T C 2.099 176.747 174.700 -0.087 0.000 1.039 114 T CA 1.658 63.701 62.100 -0.094 0.000 1.142 114 T CB -0.414 68.408 68.868 -0.077 0.000 0.866 114 T HN 0.575 nan 8.240 nan 0.000 0.444 115 A N 1.398 124.176 122.820 -0.070 0.000 1.902 115 A HA 0.172 4.492 4.320 -0.000 0.000 0.217 115 A C 2.617 180.223 177.584 0.035 0.000 1.181 115 A CA 1.773 53.832 52.037 0.035 0.000 0.623 115 A CB -1.025 17.971 19.000 -0.005 0.000 0.818 115 A HN 0.506 nan 8.150 nan 0.000 0.443 116 A N -0.377 122.417 122.820 -0.042 0.000 1.969 116 A HA 0.241 4.561 4.320 -0.000 0.000 0.218 116 A C 2.400 179.948 177.584 -0.060 0.000 1.169 116 A CA 1.792 53.804 52.037 -0.041 0.000 0.635 116 A CB -0.746 18.207 19.000 -0.079 0.000 0.810 116 A HN 0.974 nan 8.150 nan 0.000 0.445 117 A N -0.444 122.319 122.820 -0.095 0.000 1.968 117 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 117 A C 2.087 179.586 177.584 -0.140 0.000 1.169 117 A CA 1.748 53.724 52.037 -0.102 0.000 0.638 117 A CB -0.265 18.675 19.000 -0.099 0.000 0.812 117 A HN 0.511 nan 8.150 nan 0.000 0.446 118 K N -2.016 118.252 120.400 -0.220 0.000 2.284 118 K HA 0.050 4.370 4.320 -0.000 0.000 0.198 118 K C -0.590 175.647 176.600 -0.606 0.000 1.048 118 K CA 0.485 56.498 56.287 -0.456 0.000 0.987 118 K CB 0.098 32.212 32.500 -0.643 0.000 0.800 118 K HN 0.515 nan 8.250 nan 0.000 0.486 119 Y N 0.690 120.971 120.300 -0.033 0.000 2.470 119 Y HA 0.258 4.808 4.550 -0.000 0.000 0.352 119 Y C -2.015 173.874 175.900 -0.018 0.000 0.967 119 Y CA -2.013 56.074 58.100 -0.021 0.000 1.121 119 Y CB 1.321 39.770 38.460 -0.020 0.000 1.149 119 Y HN 0.086 nan 8.280 nan 0.000 0.641 120 P HA -0.184 nan 4.420 nan 0.000 0.218 120 P C 0.480 177.822 177.300 0.070 0.000 1.148 120 P CA 1.584 64.712 63.100 0.046 0.000 0.822 120 P CB 0.556 32.265 31.700 0.014 0.000 0.784 121 D N -0.562 119.892 120.400 0.090 0.000 2.350 121 D HA -0.010 4.630 4.640 -0.000 0.000 0.216 121 D C 1.861 178.228 176.300 0.112 0.000 0.968 121 D CA 0.704 54.760 54.000 0.093 0.000 0.894 121 D CB -0.348 40.498 40.800 0.077 0.000 0.909 121 D HN 0.290 nan 8.370 nan 0.000 0.520 122 L N -0.394 120.897 121.223 0.114 0.000 2.590 122 L HA 0.148 4.488 4.340 -0.000 0.000 0.227 122 L C 0.156 177.088 176.870 0.103 0.000 1.099 122 L CA 0.066 54.965 54.840 0.098 0.000 0.872 122 L CB 0.759 42.842 42.059 0.040 0.000 1.088 122 L HN -0.233 nan 8.230 nan 0.000 0.479 123 V N -0.019 119.939 119.914 0.073 0.000 2.448 123 V HA 0.247 4.367 4.120 -0.000 0.000 0.295 123 V C 0.881 176.924 176.094 -0.085 0.000 1.025 123 V CA -0.540 61.762 62.300 0.004 0.000 0.859 123 V CB 2.029 33.849 31.823 -0.005 0.000 0.988 123 V HN 0.172 nan 8.190 nan 0.000 0.431 124 R N 3.131 123.489 120.500 -0.238 0.000 2.066 124 R HA 0.113 4.453 4.340 -0.000 0.000 0.224 124 R C 0.674 176.836 176.300 -0.231 0.000 1.122 124 R CA 1.313 57.149 56.100 -0.439 0.000 0.974 124 R CB 0.350 30.195 30.300 -0.759 0.000 0.871 124 R HN 0.873 nan 8.270 nan 0.000 0.435 125 S N -1.665 113.938 115.700 -0.161 0.000 2.611 125 S HA 0.511 4.981 4.470 -0.000 0.000 0.268 125 S C -1.218 173.382 174.600 -0.001 0.000 1.156 125 S CA -1.070 57.089 58.200 -0.068 0.000 0.817 125 S CB 2.190 65.300 63.200 -0.150 0.000 1.122 125 S HN -0.084 nan 8.310 nan 0.000 0.466 126 V N 0.839 120.814 119.914 0.103 0.000 2.841 126 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 126 V C -1.038 175.098 176.094 0.071 0.000 1.090 126 V CA -0.668 61.655 62.300 0.038 0.000 0.930 126 V CB 2.061 33.850 31.823 -0.056 0.000 1.014 126 V HN 0.872 nan 8.190 nan 0.000 0.425 127 V N 3.588 123.498 119.914 -0.006 0.000 2.304 127 V HA 0.620 4.740 4.120 -0.000 0.000 0.278 127 V C 0.424 176.490 176.094 -0.045 0.000 1.018 127 V CA -0.488 61.770 62.300 -0.069 0.000 0.814 127 V CB 1.435 33.231 31.823 -0.046 0.000 1.021 127 V HN 0.974 nan 8.190 nan 0.000 0.440 128 A N 7.032 129.828 122.820 -0.039 0.000 2.391 128 A HA 0.681 5.001 4.320 -0.000 0.000 0.316 128 A C -0.138 177.502 177.584 0.094 0.000 1.381 128 A CA -0.279 51.784 52.037 0.043 0.000 0.998 128 A CB -0.195 18.854 19.000 0.081 0.000 1.147 128 A HN 0.795 nan 8.150 nan 0.000 0.545 129 I N 2.138 122.788 120.570 0.133 0.000 2.291 129 I HA 0.129 4.299 4.170 -0.000 0.000 0.292 129 I C -0.063 176.202 176.117 0.247 0.000 1.064 129 I CA -0.123 61.274 61.300 0.163 0.000 1.269 129 I CB 0.334 38.430 38.000 0.160 0.000 1.418 129 I HN 0.769 nan 8.210 nan 0.000 0.485 130 D N 5.301 125.809 120.400 0.181 0.000 2.828 130 D HA -0.267 4.373 4.640 -0.000 0.000 0.241 130 D C -1.150 175.309 176.300 0.265 0.000 1.142 130 D CA 1.139 55.250 54.000 0.185 0.000 0.755 130 D CB -0.617 40.289 40.800 0.176 0.000 1.014 130 D HN 0.384 nan 8.370 nan 0.000 0.420 131 F N 0.369 120.369 119.950 0.083 0.000 3.306 131 F HA 0.268 4.795 4.527 -0.000 0.000 0.370 131 F C -0.130 175.690 175.800 0.034 0.000 1.251 131 F CA 0.163 58.194 58.000 0.051 0.000 1.276 131 F CB 0.458 39.486 39.000 0.048 0.000 1.682 131 F HN 0.003 nan 8.300 nan 0.000 0.697 132 T N 2.342 116.790 114.554 -0.177 0.000 2.905 132 T HA 0.822 5.172 4.350 -0.000 0.000 0.283 132 T C -3.017 171.442 174.700 -0.401 0.000 1.031 132 T CA -2.520 59.364 62.100 -0.359 0.000 1.002 132 T CB 2.601 71.273 68.868 -0.326 0.000 1.200 132 T HN 0.136 nan 8.240 nan 0.000 0.560 133 P HA 0.391 nan 4.420 nan 0.000 0.282 133 P C -0.599 176.472 177.300 -0.382 0.000 1.287 133 P CA -0.312 62.475 63.100 -0.521 0.000 0.792 133 P CB -0.144 31.075 31.700 -0.803 0.000 1.163 134 Y N -4.039 116.171 120.300 -0.150 0.000 4.798 134 Y HA -0.220 4.330 4.550 -0.000 0.000 0.237 134 Y C 0.468 176.278 175.900 -0.149 0.000 1.017 134 Y CA -0.362 57.660 58.100 -0.130 0.000 2.010 134 Y CB -2.597 35.788 38.460 -0.125 0.000 1.582 134 Y HN 0.209 nan 8.280 nan 0.000 0.621 135 I N 3.744 124.246 120.570 -0.112 0.000 2.668 135 I HA -0.043 4.127 4.170 -0.000 0.000 0.285 135 I C 1.038 177.102 176.117 -0.089 0.000 1.168 135 I CA 0.110 61.313 61.300 -0.162 0.000 1.424 135 I CB 0.318 38.122 38.000 -0.326 0.000 1.377 135 I HN 0.109 nan 8.210 nan 0.000 0.560 136 E N 4.987 125.145 120.200 -0.069 0.000 2.415 136 E HA 0.010 4.360 4.350 -0.000 0.000 0.262 136 E C 0.645 177.218 176.600 -0.045 0.000 1.038 136 E CA -0.209 56.165 56.400 -0.043 0.000 0.921 136 E CB 0.308 29.985 29.700 -0.039 0.000 0.950 136 E HN 0.571 nan 8.360 nan 0.000 0.438 137 T N 2.813 117.351 114.554 -0.026 0.000 2.737 137 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 137 T C 1.279 175.967 174.700 -0.021 0.000 1.040 137 T CA 2.135 64.224 62.100 -0.018 0.000 1.142 137 T CB -0.096 68.767 68.868 -0.008 0.000 0.861 137 T HN 0.501 nan 8.240 nan 0.000 0.456 138 E N 1.092 121.278 120.200 -0.024 0.000 2.153 138 E HA 0.047 4.397 4.350 -0.000 0.000 0.194 138 E C 2.344 178.925 176.600 -0.032 0.000 0.988 138 E CA 0.984 57.370 56.400 -0.023 0.000 0.811 138 E CB -0.405 29.282 29.700 -0.023 0.000 0.746 138 E HN 0.529 nan 8.360 nan 0.000 0.466 139 A N 0.444 123.234 122.820 -0.049 0.000 1.897 139 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 139 A C 2.135 179.682 177.584 -0.062 0.000 1.181 139 A CA 0.940 52.935 52.037 -0.071 0.000 0.620 139 A CB -0.549 18.386 19.000 -0.107 0.000 0.821 139 A HN 0.185 nan 8.150 nan 0.000 0.443 140 L N -0.360 120.834 121.223 -0.048 0.000 2.093 140 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 140 L C 2.034 178.904 176.870 0.000 0.000 1.085 140 L CA 1.290 56.120 54.840 -0.016 0.000 0.755 140 L CB -0.688 41.371 42.059 -0.000 0.000 0.904 140 L HN 0.315 nan 8.230 nan 0.000 0.435 141 D N 0.452 120.850 120.400 -0.004 0.000 2.123 141 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 141 D C 2.224 178.527 176.300 0.005 0.000 0.992 141 D CA 1.613 55.615 54.000 0.004 0.000 0.833 141 D CB -0.041 40.759 40.800 -0.000 0.000 0.954 141 D HN 0.344 nan 8.370 nan 0.000 0.455 142 A N 0.882 123.699 122.820 -0.006 0.000 1.877 142 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 142 A C 2.170 179.758 177.584 0.008 0.000 1.186 142 A CA 1.007 53.042 52.037 -0.004 0.000 0.620 142 A CB -0.727 18.262 19.000 -0.018 0.000 0.822 142 A HN 0.223 nan 8.150 nan 0.000 0.443 143 L N 0.197 121.422 121.223 0.004 0.000 1.994 143 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 143 L C 2.287 179.190 176.870 0.054 0.000 1.071 143 L CA 2.777 57.635 54.840 0.029 0.000 0.745 143 L CB -0.852 41.221 42.059 0.022 0.000 0.892 143 L HN 0.623 nan 8.230 nan 0.000 0.431 144 E N -0.633 119.594 120.200 0.045 0.000 2.038 144 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 144 E C 2.084 178.712 176.600 0.046 0.000 1.000 144 E CA 1.411 57.840 56.400 0.049 0.000 0.803 144 E CB -0.277 29.447 29.700 0.039 0.000 0.750 144 E HN 0.600 nan 8.360 nan 0.000 0.448 145 A N 0.955 123.796 122.820 0.035 0.000 1.978 145 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 145 A C 2.138 179.749 177.584 0.045 0.000 1.170 145 A CA 1.518 53.575 52.037 0.033 0.000 0.636 145 A CB -0.443 18.570 19.000 0.022 0.000 0.810 145 A HN 0.200 nan 8.150 nan 0.000 0.448 146 R N -0.637 119.893 120.500 0.051 0.000 2.075 146 R HA -0.066 4.274 4.340 -0.000 0.000 0.226 146 R C 2.268 178.628 176.300 0.101 0.000 1.114 146 R CA 1.477 57.614 56.100 0.062 0.000 0.972 146 R CB -0.597 29.732 30.300 0.049 0.000 0.869 146 R HN 0.589 nan 8.270 nan 0.000 0.437 147 V N -0.108 119.871 119.914 0.108 0.000 2.358 147 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 147 V C 1.157 177.311 176.094 0.099 0.000 1.047 147 V CA 1.630 64.006 62.300 0.127 0.000 1.035 147 V CB -0.506 31.390 31.823 0.121 0.000 0.658 147 V HN 0.189 nan 8.190 nan 0.000 0.452 148 N N 1.681 120.423 118.700 0.070 0.000 2.551 148 N HA 0.248 4.987 4.740 -0.000 0.000 0.199 148 N C 0.695 176.235 175.510 0.050 0.000 1.277 148 N CA 1.036 54.115 53.050 0.048 0.000 0.870 148 N CB 0.515 39.021 38.487 0.032 0.000 1.028 148 N HN 0.758 nan 8.380 nan 0.000 0.452 149 A N -0.882 121.986 122.820 0.080 0.000 2.806 149 A HA 0.585 4.905 4.320 -0.000 0.000 0.266 149 A C 1.181 178.846 177.584 0.135 0.000 0.926 149 A CA -0.255 51.831 52.037 0.082 0.000 1.068 149 A CB 0.123 19.171 19.000 0.080 0.000 1.189 149 A HN 0.207 nan 8.150 nan 0.000 0.481 150 G N -1.091 107.792 108.800 0.138 0.000 2.599 150 G HA2 0.216 4.176 3.960 -0.000 0.000 0.196 150 G HA3 0.216 4.176 3.960 -0.000 0.000 0.196 150 G C 0.700 175.670 174.900 0.118 0.000 1.148 150 G CA 0.788 46.012 45.100 0.206 0.000 0.809 150 G HN 0.513 nan 8.290 nan 0.000 0.764 151 S N 1.748 117.487 115.700 0.066 0.000 3.355 151 S HA 0.298 4.768 4.470 -0.000 0.000 0.293 151 S C 0.640 175.206 174.600 -0.056 0.000 1.197 151 S CA -0.108 58.109 58.200 0.029 0.000 1.117 151 S CB -0.540 62.664 63.200 0.007 0.000 1.587 151 S HN 0.607 nan 8.310 nan 0.000 0.536 152 Q N 2.580 122.290 119.800 -0.150 0.000 3.353 152 Q HA 0.679 5.019 4.340 -0.000 0.000 0.302 152 Q C -1.383 174.381 176.000 -0.394 0.000 0.991 152 Q CA -1.214 54.395 55.803 -0.324 0.000 0.827 152 Q CB 0.611 29.038 28.738 -0.517 0.000 1.694 152 Q HN 0.393 nan 8.270 nan 0.000 0.458 153 L N 0.785 121.686 121.223 -0.537 0.000 2.381 153 L HA 0.567 4.907 4.340 -0.000 0.000 0.274 153 L C -1.873 174.659 176.870 -0.564 0.000 0.988 153 L CA -0.380 54.233 54.840 -0.379 0.000 0.824 153 L CB 1.541 43.489 42.059 -0.186 0.000 1.263 153 L HN 0.557 nan 8.230 nan 0.000 0.410 154 F N 2.682 122.591 119.950 -0.067 0.000 2.450 154 F HA 0.389 4.916 4.527 -0.000 0.000 0.332 154 F C 1.438 177.205 175.800 -0.055 0.000 1.093 154 F CA -0.461 57.484 58.000 -0.092 0.000 1.003 154 F CB 1.584 40.496 39.000 -0.146 0.000 1.151 154 F HN 0.653 nan 8.300 nan 0.000 0.474 155 E N 0.681 120.950 120.200 0.116 0.000 2.110 155 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 155 E C -0.280 176.356 176.600 0.061 0.000 0.988 155 E CA 1.480 57.917 56.400 0.061 0.000 0.804 155 E CB 0.201 29.924 29.700 0.040 0.000 0.745 155 E HN 0.790 nan 8.360 nan 0.000 0.458 156 D N -2.303 118.137 120.400 0.068 0.000 2.804 156 D HA -0.101 4.539 4.640 -0.000 0.000 0.309 156 D C 0.717 177.011 176.300 -0.011 0.000 1.311 156 D CA -0.535 53.483 54.000 0.031 0.000 0.765 156 D CB -0.245 40.566 40.800 0.019 0.000 1.293 156 D HN -0.022 nan 8.370 nan 0.000 0.434 157 I N 1.111 121.664 120.570 -0.029 0.000 2.185 157 I HA -0.269 3.901 4.170 -0.000 0.000 0.246 157 I C 2.263 178.329 176.117 -0.086 0.000 1.088 157 I CA 1.928 63.186 61.300 -0.070 0.000 1.347 157 I CB -0.339 37.636 38.000 -0.041 0.000 1.041 157 I HN 0.420 nan 8.210 nan 0.000 0.415 158 K N 0.028 120.401 120.400 -0.044 0.000 2.009 158 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 158 K C 2.165 178.743 176.600 -0.036 0.000 1.049 158 K CA 1.621 57.887 56.287 -0.035 0.000 0.929 158 K CB -0.481 32.012 32.500 -0.012 0.000 0.714 158 K HN 0.465 nan 8.250 nan 0.000 0.440 159 A N 0.955 123.771 122.820 -0.007 0.000 1.948 159 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 159 A C 2.321 179.890 177.584 -0.025 0.000 1.177 159 A CA 1.647 53.712 52.037 0.046 0.000 0.636 159 A CB -0.647 18.427 19.000 0.123 0.000 0.815 159 A HN 0.110 nan 8.150 nan 0.000 0.449 160 V N -0.273 119.489 119.914 -0.253 0.000 2.307 160 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 160 V C 2.372 178.259 176.094 -0.346 0.000 1.045 160 V CA 2.192 64.096 62.300 -0.661 0.000 1.024 160 V CB -0.856 30.434 31.823 -0.888 0.000 0.651 160 V HN 0.637 nan 8.190 nan 0.000 0.449 161 E N 0.448 120.524 120.200 -0.206 0.000 2.077 161 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 161 E C 2.348 178.908 176.600 -0.066 0.000 0.989 161 E CA 1.347 57.675 56.400 -0.121 0.000 0.800 161 E CB -0.378 29.271 29.700 -0.085 0.000 0.746 161 E HN 0.584 nan 8.360 nan 0.000 0.452 162 A N 0.879 123.680 122.820 -0.031 0.000 1.883 162 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 162 A C 2.089 179.690 177.584 0.028 0.000 1.186 162 A CA 1.659 53.700 52.037 0.007 0.000 0.624 162 A CB -0.886 18.135 19.000 0.035 0.000 0.822 162 A HN 0.459 nan 8.150 nan 0.000 0.444 163 Y N 0.448 120.713 120.300 -0.059 0.000 2.224 163 Y HA -0.126 4.424 4.550 -0.000 0.000 0.289 163 Y C 1.862 177.732 175.900 -0.051 0.000 1.146 163 Y CA 1.796 59.884 58.100 -0.019 0.000 1.182 163 Y CB -0.232 38.264 38.460 0.060 0.000 0.983 163 Y HN 0.214 nan 8.280 nan 0.000 0.524 164 L N -0.469 120.642 121.223 -0.186 0.000 2.072 164 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 164 L C 2.811 179.625 176.870 -0.094 0.000 1.079 164 L CA 0.929 55.679 54.840 -0.151 0.000 0.752 164 L CB -1.002 41.059 42.059 0.004 0.000 0.906 164 L HN 0.288 nan 8.230 nan 0.000 0.436 165 A N 0.516 123.289 122.820 -0.077 0.000 1.940 165 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 165 A C 2.362 179.893 177.584 -0.088 0.000 1.176 165 A CA 1.872 53.878 52.037 -0.052 0.000 0.631 165 A CB -1.180 17.796 19.000 -0.040 0.000 0.814 165 A HN 0.451 nan 8.150 nan 0.000 0.446 166 G N -1.029 107.687 108.800 -0.141 0.000 2.421 166 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 166 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 166 G C 1.708 176.459 174.900 -0.248 0.000 1.143 166 G CA 0.890 45.898 45.100 -0.153 0.000 0.784 166 G HN 0.562 nan 8.290 nan 0.000 0.541 167 R N -0.808 119.427 120.500 -0.442 0.000 2.093 167 R HA 0.064 4.404 4.340 -0.000 0.000 0.224 167 R C -0.019 175.842 176.300 -0.732 0.000 1.101 167 R CA 0.571 56.260 56.100 -0.684 0.000 0.979 167 R CB -0.059 29.602 30.300 -1.065 0.000 0.877 167 R HN 0.395 nan 8.270 nan 0.000 0.441 168 Y N 0.319 120.505 120.300 -0.190 0.000 2.748 168 Y HA 0.342 4.892 4.550 -0.000 0.000 0.359 168 Y C -1.833 173.999 175.900 -0.114 0.000 1.030 168 Y CA -2.366 55.622 58.100 -0.187 0.000 1.169 168 Y CB 1.674 39.897 38.460 -0.396 0.000 1.127 168 Y HN 0.106 nan 8.280 nan 0.000 0.644 169 P HA -0.138 nan 4.420 nan 0.000 0.225 169 P C 0.379 177.707 177.300 0.047 0.000 1.148 169 P CA 1.391 64.505 63.100 0.023 0.000 0.779 169 P CB 0.593 32.299 31.700 0.009 0.000 0.780 170 N N -0.304 118.450 118.700 0.090 0.000 2.392 170 N HA 0.090 4.830 4.740 -0.000 0.000 0.177 170 N C 0.988 176.535 175.510 0.062 0.000 1.066 170 N CA 0.102 53.204 53.050 0.087 0.000 0.895 170 N CB 0.216 38.783 38.487 0.134 0.000 0.988 170 N HN 0.264 nan 8.380 nan 0.000 0.457 171 I N 3.198 123.793 120.570 0.040 0.000 2.533 171 I HA 0.081 4.251 4.170 -0.000 0.000 0.284 171 I C -1.962 174.138 176.117 -0.028 0.000 1.109 171 I CA -1.432 59.853 61.300 -0.025 0.000 1.412 171 I CB 0.437 38.358 38.000 -0.132 0.000 1.396 171 I HN -0.250 nan 8.210 nan 0.000 0.543 172 P HA -0.022 nan 4.420 nan 0.000 0.268 172 P C 0.402 177.679 177.300 -0.039 0.000 1.208 172 P CA -0.014 63.068 63.100 -0.029 0.000 0.777 172 P CB 0.708 32.391 31.700 -0.030 0.000 0.875 173 A N 2.815 125.617 122.820 -0.029 0.000 1.892 173 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 173 A C 1.810 179.370 177.584 -0.039 0.000 1.188 173 A CA 2.524 54.542 52.037 -0.031 0.000 0.631 173 A CB -1.725 17.261 19.000 -0.022 0.000 0.822 173 A HN 0.739 nan 8.150 nan 0.000 0.447 174 D N -0.109 120.269 120.400 -0.036 0.000 2.149 174 D HA 0.002 4.642 4.640 -0.000 0.000 0.198 174 D C 1.703 177.969 176.300 -0.056 0.000 0.990 174 D CA 1.637 55.614 54.000 -0.038 0.000 0.839 174 D CB -0.356 40.425 40.800 -0.031 0.000 0.948 174 D HN 0.397 nan 8.370 nan 0.000 0.460 175 A N 0.318 123.095 122.820 -0.071 0.000 1.968 175 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 175 A C 2.283 179.800 177.584 -0.112 0.000 1.169 175 A CA 0.744 52.719 52.037 -0.103 0.000 0.638 175 A CB -0.505 18.422 19.000 -0.122 0.000 0.812 175 A HN 0.269 nan 8.150 nan 0.000 0.446 176 I N -0.348 120.167 120.570 -0.092 0.000 2.315 176 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 176 I C 2.499 178.573 176.117 -0.071 0.000 1.117 176 I CA 1.557 62.806 61.300 -0.085 0.000 1.404 176 I CB -0.951 37.013 38.000 -0.061 0.000 1.071 176 I HN 0.354 nan 8.210 nan 0.000 0.419 177 R N 1.627 122.090 120.500 -0.061 0.000 2.092 177 R HA -0.078 4.261 4.340 -0.000 0.000 0.231 177 R C 2.122 178.395 176.300 -0.044 0.000 1.119 177 R CA 1.433 57.503 56.100 -0.050 0.000 0.970 177 R CB -0.644 29.633 30.300 -0.039 0.000 0.864 177 R HN 0.293 nan 8.270 nan 0.000 0.440 178 I N 0.072 120.609 120.570 -0.055 0.000 2.226 178 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 178 I C 2.388 178.478 176.117 -0.044 0.000 1.100 178 I CA 1.467 62.733 61.300 -0.056 0.000 1.374 178 I CB -0.253 37.696 38.000 -0.085 0.000 1.057 178 I HN 0.192 nan 8.210 nan 0.000 0.413 179 R N 0.613 121.082 120.500 -0.052 0.000 2.081 179 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 179 R C 2.472 178.837 176.300 0.109 0.000 1.131 179 R CA 1.474 57.571 56.100 -0.004 0.000 0.960 179 R CB -0.448 29.828 30.300 -0.041 0.000 0.856 179 R HN 0.361 nan 8.270 nan 0.000 0.436 180 A N 1.309 124.150 122.820 0.036 0.000 1.902 180 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 180 A C 1.806 179.438 177.584 0.080 0.000 1.181 180 A CA 1.512 53.544 52.037 -0.009 0.000 0.623 180 A CB -0.278 18.649 19.000 -0.122 0.000 0.818 180 A HN 0.353 nan 8.150 nan 0.000 0.443 181 E N -0.152 120.075 120.200 0.045 0.000 2.230 181 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 181 E C 2.143 178.778 176.600 0.057 0.000 0.987 181 E CA 1.115 57.541 56.400 0.044 0.000 0.841 181 E CB -0.068 29.640 29.700 0.012 0.000 0.783 181 E HN 0.775 nan 8.360 nan 0.000 0.481 182 S N -0.381 115.346 115.700 0.045 0.000 2.492 182 S HA 0.074 4.544 4.470 -0.000 0.000 0.218 182 S C 1.926 176.518 174.600 -0.014 0.000 1.016 182 S CA 0.298 58.503 58.200 0.008 0.000 0.916 182 S CB 0.492 63.675 63.200 -0.030 0.000 0.791 182 S HN 0.204 nan 8.310 nan 0.000 0.513 183 G N -0.300 108.502 108.800 0.004 0.000 3.088 183 G HA2 0.360 4.320 3.960 -0.000 0.000 0.217 183 G HA3 0.360 4.320 3.960 -0.000 0.000 0.217 183 G C -0.421 174.132 174.900 -0.578 0.000 1.159 183 G CA -0.171 44.785 45.100 -0.240 0.000 0.760 183 G HN 0.471 nan 8.290 nan 0.000 0.550 184 Y N 0.123 120.419 120.300 -0.007 0.000 2.391 184 Y HA 0.476 5.026 4.550 -0.000 0.000 0.341 184 Y C -0.048 175.863 175.900 0.018 0.000 0.965 184 Y CA -1.413 56.694 58.100 0.013 0.000 1.067 184 Y CB 1.704 40.157 38.460 -0.012 0.000 1.199 184 Y HN 0.160 nan 8.280 nan 0.000 0.450 185 Q N 3.914 123.787 119.800 0.122 0.000 2.312 185 Q HA 0.644 4.984 4.340 -0.000 0.000 0.263 185 Q C -3.050 173.009 176.000 0.099 0.000 0.995 185 Q CA -2.513 53.340 55.803 0.084 0.000 0.853 185 Q CB 2.582 31.344 28.738 0.041 0.000 1.300 185 Q HN 0.267 nan 8.270 nan 0.000 0.448 186 P HA 0.031 nan 4.420 nan 0.000 0.271 186 P C -0.510 176.822 177.300 0.053 0.000 1.216 186 P CA -0.098 63.042 63.100 0.068 0.000 0.771 186 P CB 1.311 33.041 31.700 0.050 0.000 0.864 187 V N -0.400 119.544 119.914 0.050 0.000 3.069 187 V HA 0.486 4.606 4.120 -0.000 0.000 0.312 187 V C -0.487 175.622 176.094 0.026 0.000 1.369 187 V CA -1.058 61.262 62.300 0.035 0.000 1.047 187 V CB 0.473 32.316 31.823 0.034 0.000 1.098 187 V HN 0.200 nan 8.190 nan 0.000 0.473 188 D N 0.858 121.268 120.400 0.016 0.000 2.502 188 D HA 0.447 5.087 4.640 -0.000 0.000 0.249 188 D C 1.211 177.515 176.300 0.008 0.000 1.188 188 D CA 2.609 56.614 54.000 0.009 0.000 0.890 188 D CB 0.408 41.210 40.800 0.003 0.000 1.140 188 D HN 1.488 nan 8.370 nan 0.000 0.505 189 G N 1.685 110.490 108.800 0.009 0.000 2.267 189 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.257 189 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.257 189 G C 0.731 175.640 174.900 0.015 0.000 0.998 189 G CA 0.138 45.242 45.100 0.006 0.000 0.620 189 G HN 1.100 nan 8.290 nan 0.000 0.529 190 G N -1.302 107.515 108.800 0.029 0.000 2.392 190 G HA2 0.531 4.491 3.960 -0.000 0.000 0.260 190 G HA3 0.531 4.491 3.960 -0.000 0.000 0.260 190 G C -1.502 173.449 174.900 0.085 0.000 1.226 190 G CA -0.256 44.875 45.100 0.052 0.000 0.913 190 G HN 0.787 nan 8.290 nan 0.000 0.483 191 L N 0.469 121.777 121.223 0.142 0.000 2.334 191 L HA 0.774 5.114 4.340 -0.000 0.000 0.275 191 L C 0.437 177.491 176.870 0.308 0.000 1.036 191 L CA -0.460 54.507 54.840 0.212 0.000 0.807 191 L CB 1.486 43.679 42.059 0.222 0.000 1.231 191 L HN 0.715 nan 8.230 nan 0.000 0.438 192 R N 1.566 122.246 120.500 0.299 0.000 2.771 192 R HA 0.509 4.849 4.340 -0.000 0.000 0.274 192 R C -2.555 173.909 176.300 0.272 0.000 0.987 192 R CA -1.761 54.509 56.100 0.284 0.000 0.908 192 R CB 2.853 33.223 30.300 0.116 0.000 1.213 192 R HN 0.309 nan 8.270 nan 0.000 0.468 193 P HA 0.008 nan 4.420 nan 0.000 0.267 193 P C 0.277 177.480 177.300 -0.161 0.000 1.200 193 P CA 0.117 63.101 63.100 -0.194 0.000 0.772 193 P CB 0.596 32.264 31.700 -0.054 0.000 0.855 194 L N 1.352 122.422 121.223 -0.255 0.000 2.109 194 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 194 L C 1.286 178.094 176.870 -0.104 0.000 1.086 194 L CA 0.648 55.409 54.840 -0.131 0.000 0.760 194 L CB -0.589 41.396 42.059 -0.123 0.000 0.910 194 L HN 0.413 nan 8.230 nan 0.000 0.437 195 A N 0.153 122.888 122.820 -0.143 0.000 2.498 195 A HA 0.117 4.437 4.320 -0.000 0.000 0.239 195 A C 0.553 178.062 177.584 -0.125 0.000 1.068 195 A CA 0.159 52.101 52.037 -0.158 0.000 0.766 195 A CB 0.210 19.071 19.000 -0.232 0.000 1.003 195 A HN 0.214 nan 8.150 nan 0.000 0.497 196 S N 1.951 117.573 115.700 -0.130 0.000 2.488 196 S HA 0.201 4.671 4.470 -0.000 0.000 0.278 196 S C 1.474 175.995 174.600 -0.130 0.000 1.259 196 S CA -0.050 58.089 58.200 -0.103 0.000 1.061 196 S CB 0.191 63.338 63.200 -0.088 0.000 0.910 196 S HN 1.400 nan 8.310 nan 0.000 0.491 197 S N 5.160 120.810 115.700 -0.084 0.000 2.382 197 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 197 S C 2.081 176.624 174.600 -0.094 0.000 1.027 197 S CA 0.858 59.016 58.200 -0.070 0.000 0.991 197 S CB -0.934 62.244 63.200 -0.036 0.000 0.823 197 S HN 1.016 nan 8.310 nan 0.000 0.469 198 A N 2.620 125.381 122.820 -0.100 0.000 1.933 198 A HA 0.444 4.764 4.320 -0.000 0.000 0.218 198 A C 1.647 179.096 177.584 -0.226 0.000 1.175 198 A CA 1.063 53.033 52.037 -0.111 0.000 0.628 198 A CB -1.392 17.565 19.000 -0.072 0.000 0.814 198 A HN 0.888 nan 8.150 nan 0.000 0.444 202 Q N 0.333 120.100 119.800 -0.056 0.000 2.119 202 Q HA -0.061 4.279 4.340 -0.000 0.000 0.201 202 Q C 1.814 177.878 176.000 0.108 0.000 0.972 202 Q CA 1.974 57.790 55.803 0.021 0.000 0.847 202 Q CB -0.189 28.566 28.738 0.027 0.000 0.903 202 Q HN 0.699 nan 8.270 nan 0.000 0.433 203 T N 0.896 115.510 114.554 0.101 0.000 2.777 203 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 203 T C 1.961 176.744 174.700 0.140 0.000 1.040 203 T CA 1.120 63.361 62.100 0.234 0.000 1.141 203 T CB -0.310 68.741 68.868 0.306 0.000 0.868 203 T HN 0.376 nan 8.240 nan 0.000 0.444 204 A N 1.983 124.862 122.820 0.098 0.000 1.883 204 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 204 A C 2.306 179.940 177.584 0.083 0.000 1.186 204 A CA 2.046 54.136 52.037 0.087 0.000 0.624 204 A CB -0.697 18.346 19.000 0.071 0.000 0.822 204 A HN 0.438 nan 8.150 nan 0.000 0.444 205 R N -0.657 119.888 120.500 0.075 0.000 2.083 205 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 205 R C 2.193 178.542 176.300 0.083 0.000 1.137 205 R CA 1.718 57.860 56.100 0.070 0.000 0.951 205 R CB -0.752 29.586 30.300 0.064 0.000 0.851 205 R HN 0.463 nan 8.270 nan 0.000 0.434 206 G N 0.592 109.456 108.800 0.107 0.000 2.509 206 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 206 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 206 G C 1.369 176.319 174.900 0.084 0.000 1.124 206 G CA 0.249 45.415 45.100 0.110 0.000 0.776 206 G HN 0.259 nan 8.290 nan 0.000 0.547 207 L N -0.435 120.840 121.223 0.087 0.000 2.376 207 L HA 0.078 4.418 4.340 -0.000 0.000 0.219 207 L C 2.871 179.845 176.870 0.173 0.000 1.133 207 L CA 0.312 55.222 54.840 0.117 0.000 0.816 207 L CB -0.148 42.008 42.059 0.162 0.000 0.933 207 L HN 0.185 nan 8.230 nan 0.000 0.449 208 R N 0.040 120.604 120.500 0.108 0.000 2.236 208 R HA -0.006 4.334 4.340 -0.000 0.000 0.208 208 R C 1.160 177.497 176.300 0.061 0.000 1.036 208 R CA 0.295 56.441 56.100 0.078 0.000 1.001 208 R CB -0.118 30.214 30.300 0.052 0.000 0.896 208 R HN 0.351 nan 8.270 nan 0.000 0.464 209 S N 1.336 117.075 115.700 0.064 0.000 2.563 209 S HA -0.078 4.392 4.470 -0.000 0.000 0.284 209 S C -0.054 174.564 174.600 0.030 0.000 1.331 209 S CA -0.796 57.429 58.200 0.041 0.000 1.047 209 S CB 0.898 64.122 63.200 0.039 0.000 0.859 209 S HN 0.083 nan 8.310 nan 0.000 0.514 210 D N 0.726 121.127 120.400 0.002 0.000 2.434 210 D HA 0.049 4.689 4.640 -0.000 0.000 0.252 210 D C 0.312 176.595 176.300 -0.028 0.000 1.185 210 D CA -0.219 53.760 54.000 -0.034 0.000 0.886 210 D CB 0.392 41.169 40.800 -0.040 0.000 1.148 210 D HN 0.483 nan 8.370 nan 0.000 0.483 211 L N 4.813 126.005 121.223 -0.052 0.000 2.640 211 L HA 0.145 4.485 4.340 -0.000 0.000 0.230 211 L C 1.637 178.492 176.870 -0.026 0.000 1.123 211 L CA 0.302 55.145 54.840 0.006 0.000 0.900 211 L CB 0.234 42.348 42.059 0.092 0.000 1.146 211 L HN 0.439 nan 8.230 nan 0.000 0.484 212 V N 1.173 120.998 119.914 -0.149 0.000 2.282 212 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 212 V C -0.156 175.936 176.094 -0.003 0.000 1.057 212 V CA 2.278 64.491 62.300 -0.144 0.000 1.032 212 V CB -1.511 30.200 31.823 -0.187 0.000 0.645 212 V HN 0.364 nan 8.190 nan 0.000 0.447 213 P HA -0.198 nan 4.420 nan 0.000 0.216 213 P C 1.688 179.002 177.300 0.023 0.000 1.153 213 P CA 2.180 65.285 63.100 0.008 0.000 0.858 213 P CB -0.162 31.534 31.700 -0.006 0.000 0.789 214 A N -1.637 121.208 122.820 0.041 0.000 1.858 214 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 214 A C 2.140 179.742 177.584 0.029 0.000 1.190 214 A CA 1.502 53.553 52.037 0.024 0.000 0.617 214 A CB -1.936 17.085 19.000 0.035 0.000 0.827 214 A HN 0.119 nan 8.150 nan 0.000 0.443 215 Y N -0.348 119.933 120.300 -0.031 0.000 2.293 215 Y HA -0.119 4.431 4.550 -0.000 0.000 0.291 215 Y C 2.585 178.482 175.900 -0.005 0.000 1.137 215 Y CA 1.677 59.769 58.100 -0.014 0.000 1.202 215 Y CB -0.139 38.316 38.460 -0.009 0.000 0.990 215 Y HN 0.277 nan 8.280 nan 0.000 0.537 216 R N 0.448 121.032 120.500 0.139 0.000 2.115 216 R HA -0.130 4.210 4.340 -0.000 0.000 0.230 216 R C 0.483 176.806 176.300 0.038 0.000 1.111 216 R CA 1.818 57.968 56.100 0.083 0.000 0.976 216 R CB -0.156 30.180 30.300 0.061 0.000 0.870 216 R HN 0.316 nan 8.270 nan 0.000 0.445 217 D N 0.596 121.005 120.400 0.014 0.000 2.367 217 D HA 0.036 4.676 4.640 -0.000 0.000 0.207 217 D C 0.333 176.615 176.300 -0.031 0.000 1.034 217 D CA 0.116 54.110 54.000 -0.011 0.000 0.861 217 D CB 0.446 41.232 40.800 -0.023 0.000 0.943 217 D HN 0.017 nan 8.370 nan 0.000 0.515 218 V N 2.142 122.026 119.914 -0.051 0.000 2.584 218 V HA 0.006 4.126 4.120 -0.000 0.000 0.303 218 V C 1.750 177.820 176.094 -0.039 0.000 1.035 218 V CA 0.572 62.830 62.300 -0.070 0.000 1.172 218 V CB 0.145 31.893 31.823 -0.124 0.000 0.896 218 V HN 0.150 nan 8.190 nan 0.000 0.486 219 T N 0.303 114.838 114.554 -0.032 0.000 3.022 219 T HA 0.190 4.540 4.350 -0.000 0.000 0.250 219 T C 0.628 175.321 174.700 -0.012 0.000 1.060 219 T CA -0.288 61.803 62.100 -0.016 0.000 1.013 219 T CB 0.225 69.086 68.868 -0.011 0.000 0.982 219 T HN 0.523 nan 8.240 nan 0.000 0.508 220 K N 2.289 122.676 120.400 -0.021 0.000 2.095 220 K HA 0.532 4.852 4.320 -0.000 0.000 0.252 220 K C -2.914 173.686 176.600 0.000 0.000 0.977 220 K CA -3.063 53.213 56.287 -0.019 0.000 0.900 220 K CB 0.209 32.689 32.500 -0.032 0.000 1.060 220 K HN 0.033 nan 8.250 nan 0.000 0.449 221 P HA 0.053 nan 4.420 nan 0.000 0.265 221 P C -0.865 176.572 177.300 0.228 0.000 1.193 221 P CA -0.046 63.134 63.100 0.134 0.000 0.765 221 P CB 0.470 32.217 31.700 0.078 0.000 0.823 222 V N 4.716 124.748 119.914 0.195 0.000 2.569 222 V HA 0.261 4.381 4.120 -0.000 0.000 0.301 222 V C -0.422 175.554 176.094 -0.196 0.000 1.044 222 V CA -0.681 61.632 62.300 0.022 0.000 0.874 222 V CB 1.880 33.630 31.823 -0.121 0.000 1.002 222 V HN 0.334 nan 8.190 nan 0.000 0.424 223 L N 6.693 127.560 121.223 -0.592 0.000 2.264 223 L HA 0.622 4.962 4.340 -0.000 0.000 0.289 223 L C -0.411 176.254 176.870 -0.342 0.000 1.044 223 L CA 0.309 54.652 54.840 -0.828 0.000 0.807 223 L CB 0.850 41.949 42.059 -1.599 0.000 1.192 223 L HN 0.550 nan 8.230 nan 0.000 0.425 224 I N 6.056 126.520 120.570 -0.176 0.000 2.325 224 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 224 I C -0.630 175.459 176.117 -0.046 0.000 1.019 224 I CA -0.536 60.745 61.300 -0.031 0.000 1.302 224 I CB 1.292 39.329 38.000 0.061 0.000 1.401 224 I HN 0.287 nan 8.210 nan 0.000 0.485 225 V N 7.249 127.154 119.914 -0.016 0.000 2.448 225 V HA 0.529 4.649 4.120 -0.000 0.000 0.295 225 V C -0.056 176.049 176.094 0.019 0.000 1.025 225 V CA -0.697 61.595 62.300 -0.013 0.000 0.859 225 V CB 1.881 33.691 31.823 -0.020 0.000 0.988 225 V HN 0.698 nan 8.190 nan 0.000 0.431 226 R N 2.323 122.828 120.500 0.008 0.000 2.750 226 R HA 0.716 5.056 4.340 -0.000 0.000 0.281 226 R C -0.064 176.240 176.300 0.007 0.000 0.972 226 R CA -0.497 55.612 56.100 0.014 0.000 0.912 226 R CB 2.182 32.484 30.300 0.003 0.000 1.187 226 R HN 0.894 nan 8.270 nan 0.000 0.464 227 G N 1.136 109.944 108.800 0.012 0.000 2.353 227 G HA2 0.049 4.009 3.960 -0.000 0.000 0.284 227 G HA3 0.049 4.009 3.960 -0.000 0.000 0.284 227 G C 0.457 175.362 174.900 0.007 0.000 1.172 227 G CA -0.387 44.718 45.100 0.008 0.000 0.854 227 G HN 0.922 nan 8.290 nan 0.000 0.485 228 E N 1.362 121.566 120.200 0.006 0.000 2.086 228 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 228 E C 1.801 178.403 176.600 0.004 0.000 1.012 228 E CA 1.813 58.215 56.400 0.003 0.000 0.812 228 E CB 0.031 29.733 29.700 0.005 0.000 0.743 228 E HN 0.486 nan 8.360 nan 0.000 0.453 229 S N 0.115 115.822 115.700 0.013 0.000 2.561 229 S HA 0.186 4.656 4.470 -0.000 0.000 0.245 229 S C 0.171 174.782 174.600 0.018 0.000 1.001 229 S CA -0.275 57.933 58.200 0.014 0.000 1.002 229 S CB 0.653 63.866 63.200 0.022 0.000 0.805 229 S HN 0.178 nan 8.310 nan 0.000 0.458 230 S N 1.382 117.091 115.700 0.014 0.000 2.546 230 S HA 0.174 4.643 4.470 -0.000 0.000 0.290 230 S C 0.825 175.414 174.600 -0.019 0.000 1.290 230 S CA -0.232 57.978 58.200 0.017 0.000 1.069 230 S CB 0.471 63.691 63.200 0.033 0.000 0.846 230 S HN 0.569 nan 8.310 nan 0.000 0.495 231 K N 4.058 124.434 120.400 -0.040 0.000 2.404 231 K HA 0.240 4.560 4.320 -0.000 0.000 0.194 231 K C 1.272 177.794 176.600 -0.130 0.000 1.023 231 K CA -0.049 56.199 56.287 -0.066 0.000 1.094 231 K CB 0.099 32.575 32.500 -0.039 0.000 0.841 231 K HN 0.558 nan 8.250 nan 0.000 0.523 232 L N 0.291 121.397 121.223 -0.195 0.000 2.262 232 L HA 0.150 4.490 4.340 -0.000 0.000 0.197 232 L C 0.128 176.870 176.870 -0.214 0.000 1.073 232 L CA 0.745 55.422 54.840 -0.272 0.000 0.800 232 L CB 0.699 42.460 42.059 -0.496 0.000 0.987 232 L HN -0.181 nan 8.230 nan 0.000 0.470 233 V N 1.663 121.488 119.914 -0.148 0.000 2.333 233 V HA 0.183 4.303 4.120 -0.000 0.000 0.274 233 V C 0.458 176.502 176.094 -0.084 0.000 1.028 233 V CA -0.491 61.728 62.300 -0.134 0.000 0.851 233 V CB 0.977 32.740 31.823 -0.100 0.000 1.000 233 V HN 0.450 nan 8.190 nan 0.000 0.456 234 S N 4.535 120.184 115.700 -0.085 0.000 2.614 234 S HA 0.524 4.994 4.470 -0.000 0.000 0.265 234 S C 1.423 175.991 174.600 -0.053 0.000 1.303 234 S CA 0.062 58.225 58.200 -0.061 0.000 1.000 234 S CB 1.680 64.844 63.200 -0.060 0.000 0.935 234 S HN 0.923 nan 8.310 nan 0.000 0.551 235 A N 1.693 124.488 122.820 -0.043 0.000 1.933 235 A HA 0.155 4.475 4.320 -0.000 0.000 0.218 235 A C 2.359 179.913 177.584 -0.050 0.000 1.175 235 A CA 1.715 53.728 52.037 -0.040 0.000 0.628 235 A CB -1.626 17.355 19.000 -0.032 0.000 0.814 235 A HN 1.335 nan 8.150 nan 0.000 0.444 236 A N -0.137 122.649 122.820 -0.056 0.000 1.898 236 A HA 0.195 4.515 4.320 -0.000 0.000 0.216 236 A C 2.497 180.027 177.584 -0.090 0.000 1.181 236 A CA 1.936 53.930 52.037 -0.072 0.000 0.620 236 A CB -0.974 17.985 19.000 -0.069 0.000 0.819 236 A HN 1.018 nan 8.150 nan 0.000 0.442 237 A N -0.323 122.455 122.820 -0.070 0.000 1.877 237 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 237 A C 2.136 179.693 177.584 -0.045 0.000 1.186 237 A CA 1.783 53.791 52.037 -0.048 0.000 0.620 237 A CB -0.655 18.314 19.000 -0.052 0.000 0.822 237 A HN 0.782 nan 8.150 nan 0.000 0.443 238 L N -0.269 120.921 121.223 -0.055 0.000 2.083 238 L HA -0.030 4.310 4.340 -0.000 0.000 0.209 238 L C 2.587 179.428 176.870 -0.049 0.000 1.083 238 L CA 2.134 56.946 54.840 -0.046 0.000 0.752 238 L CB -0.775 41.262 42.059 -0.037 0.000 0.899 238 L HN 0.334 nan 8.230 nan 0.000 0.433 239 A N -0.367 122.412 122.820 -0.068 0.000 1.902 239 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 239 A C 2.312 179.824 177.584 -0.119 0.000 1.181 239 A CA 2.030 54.019 52.037 -0.079 0.000 0.623 239 A CB -0.500 18.451 19.000 -0.082 0.000 0.818 239 A HN 0.545 nan 8.150 nan 0.000 0.443 240 K N -0.917 119.360 120.400 -0.206 0.000 2.148 240 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 240 K C 2.035 178.509 176.600 -0.210 0.000 1.050 240 K CA 1.549 57.597 56.287 -0.399 0.000 0.942 240 K CB -0.340 31.611 32.500 -0.915 0.000 0.724 240 K HN 0.453 nan 8.250 nan 0.000 0.446 241 T N 0.795 115.343 114.554 -0.010 0.000 2.708 241 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 241 T C 2.081 176.817 174.700 0.061 0.000 1.037 241 T CA 1.468 63.630 62.100 0.102 0.000 1.146 241 T CB -0.190 68.660 68.868 -0.031 0.000 0.865 241 T HN 0.114 nan 8.240 nan 0.000 0.435 242 S N 0.750 116.459 115.700 0.016 0.000 2.399 242 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 242 S C 2.122 176.731 174.600 0.015 0.000 1.022 242 S CA 0.860 59.072 58.200 0.020 0.000 0.983 242 S CB -0.162 63.038 63.200 -0.000 0.000 0.803 242 S HN 0.417 nan 8.310 nan 0.000 0.480 243 R N 0.143 120.636 120.500 -0.013 0.000 2.193 243 R HA 0.080 4.420 4.340 -0.000 0.000 0.213 243 R C 2.155 178.465 176.300 0.018 0.000 1.055 243 R CA 0.548 56.639 56.100 -0.015 0.000 0.995 243 R CB -0.322 29.945 30.300 -0.056 0.000 0.893 243 R HN 0.304 nan 8.270 nan 0.000 0.459 244 L N 0.364 121.620 121.223 0.055 0.000 2.095 244 L HA 0.009 4.348 4.340 -0.000 0.000 0.204 244 L C 0.308 177.235 176.870 0.095 0.000 1.080 244 L CA 1.737 56.640 54.840 0.105 0.000 0.759 244 L CB 0.281 42.461 42.059 0.201 0.000 0.914 244 L HN -0.127 nan 8.230 nan 0.000 0.439 245 R N 0.061 120.622 120.500 0.101 0.000 2.547 245 R HA 0.321 4.661 4.340 -0.000 0.000 0.280 245 R C -2.036 174.307 176.300 0.072 0.000 1.630 245 R CA -1.777 54.381 56.100 0.096 0.000 1.470 245 R CB 0.467 30.853 30.300 0.144 0.000 1.178 245 R HN 0.167 nan 8.270 nan 0.000 0.591 246 P HA -0.120 nan 4.420 nan 0.000 0.223 246 P C 0.481 177.802 177.300 0.035 0.000 1.151 246 P CA 0.937 64.057 63.100 0.034 0.000 0.787 246 P CB 0.402 32.116 31.700 0.023 0.000 0.788 247 D N -0.014 120.410 120.400 0.041 0.000 2.317 247 D HA -0.067 4.573 4.640 -0.000 0.000 0.211 247 D C 0.839 177.167 176.300 0.048 0.000 0.966 247 D CA 0.194 54.219 54.000 0.041 0.000 0.876 247 D CB -0.689 40.135 40.800 0.039 0.000 0.927 247 D HN 0.226 nan 8.370 nan 0.000 0.519 248 L N 2.838 124.092 121.223 0.052 0.000 2.360 248 L HA 0.225 4.565 4.340 -0.000 0.000 0.276 248 L C -1.870 175.014 176.870 0.023 0.000 1.121 248 L CA -1.722 53.146 54.840 0.046 0.000 0.845 248 L CB 0.527 42.623 42.059 0.061 0.000 1.143 248 L HN -0.125 nan 8.230 nan 0.000 0.452 249 P HA 0.083 nan 4.420 nan 0.000 0.268 249 P C -0.803 176.456 177.300 -0.068 0.000 1.205 249 P CA -0.103 62.983 63.100 -0.023 0.000 0.771 249 P CB 1.418 33.110 31.700 -0.013 0.000 0.858 250 V N 3.488 123.376 119.914 -0.043 0.000 2.735 250 V HA 0.369 4.489 4.120 -0.000 0.000 0.310 250 V C 0.037 176.106 176.094 -0.041 0.000 1.061 250 V CA -0.712 61.562 62.300 -0.043 0.000 0.913 250 V CB 2.499 34.313 31.823 -0.015 0.000 1.005 250 V HN 0.293 nan 8.190 nan 0.000 0.428 251 V N 4.713 124.599 119.914 -0.046 0.000 2.482 251 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 251 V C -0.592 175.489 176.094 -0.021 0.000 1.026 251 V CA -0.522 61.758 62.300 -0.033 0.000 0.856 251 V CB 2.142 33.938 31.823 -0.045 0.000 1.001 251 V HN 0.601 nan 8.190 nan 0.000 0.424 252 V N 6.019 125.926 119.914 -0.013 0.000 2.334 252 V HA 0.354 4.474 4.120 -0.000 0.000 0.281 252 V C -0.007 176.084 176.094 -0.005 0.000 1.016 252 V CA -0.632 61.663 62.300 -0.008 0.000 0.832 252 V CB 1.805 33.623 31.823 -0.008 0.000 0.999 252 V HN 0.603 nan 8.190 nan 0.000 0.439 253 V N 8.335 128.247 119.914 -0.004 0.000 2.389 253 V HA 0.230 4.349 4.120 -0.000 0.000 0.264 253 V C -2.126 173.969 176.094 0.002 0.000 1.049 253 V CA -1.690 60.609 62.300 -0.002 0.000 0.932 253 V CB 0.959 32.779 31.823 -0.004 0.000 1.011 253 V HN 0.712 nan 8.190 nan 0.000 0.475 254 P HA 0.247 nan 4.420 nan 0.000 0.268 254 P C 1.045 178.350 177.300 0.008 0.000 1.204 254 P CA 1.039 64.142 63.100 0.005 0.000 0.768 254 P CB 0.807 32.510 31.700 0.005 0.000 0.842 255 G N 1.636 110.442 108.800 0.011 0.000 2.184 255 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.264 255 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.264 255 G C 0.339 175.253 174.900 0.022 0.000 0.975 255 G CA 0.105 45.214 45.100 0.016 0.000 0.642 255 G HN 0.867 nan 8.290 nan 0.000 0.536 256 A N 0.419 123.250 122.820 0.019 0.000 2.305 256 A HA 0.697 5.017 4.320 -0.000 0.000 0.322 256 A C 0.470 178.073 177.584 0.032 0.000 1.187 256 A CA 0.438 52.490 52.037 0.025 0.000 0.825 256 A CB 0.902 19.907 19.000 0.008 0.000 1.164 256 A HN 0.563 nan 8.150 nan 0.000 0.498 257 D N 0.421 120.855 120.400 0.056 0.000 2.415 257 D HA 0.076 4.716 4.640 -0.000 0.000 0.265 257 D C 1.059 177.372 176.300 0.022 0.000 1.206 257 D CA 0.202 54.237 54.000 0.059 0.000 1.113 257 D CB -0.506 40.363 40.800 0.115 0.000 1.192 257 D HN 0.566 nan 8.370 nan 0.000 0.586 258 H N -1.412 117.551 119.070 -0.177 0.000 2.387 258 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 258 H C 0.065 175.201 175.328 -0.320 0.000 1.099 258 H CA 1.299 57.141 56.048 -0.344 0.000 1.315 258 H CB -0.424 28.970 29.762 -0.614 0.000 1.380 258 H HN 0.289 nan 8.280 nan 0.000 0.513 259 Y N 0.542 120.867 120.300 0.042 0.000 2.830 259 Y HA 0.174 4.724 4.550 -0.000 0.000 0.371 259 Y C 1.540 177.320 175.900 -0.199 0.000 1.246 259 Y CA -0.335 57.699 58.100 -0.111 0.000 1.890 259 Y CB -0.387 38.051 38.460 -0.035 0.000 1.995 259 Y HN -0.008 nan 8.280 nan 0.000 0.430 260 V N 0.845 120.648 119.914 -0.186 0.000 2.252 260 V HA -0.417 3.703 4.120 -0.000 0.000 0.249 260 V C 1.938 177.950 176.094 -0.138 0.000 1.056 260 V CA 2.662 64.886 62.300 -0.126 0.000 1.022 260 V CB -0.635 31.129 31.823 -0.098 0.000 0.641 260 V HN 0.788 nan 8.190 nan 0.000 0.445 261 N N 0.382 118.939 118.700 -0.238 0.000 2.223 261 N HA -0.214 4.526 4.740 -0.000 0.000 0.185 261 N C 1.681 177.105 175.510 -0.143 0.000 1.016 261 N CA 1.643 54.600 53.050 -0.156 0.000 0.863 261 N CB -0.363 38.042 38.487 -0.138 0.000 0.983 261 N HN 0.590 nan 8.380 nan 0.000 0.429 262 E N -0.116 119.977 120.200 -0.179 0.000 2.170 262 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 262 E C 1.644 178.202 176.600 -0.070 0.000 0.981 262 E CA 0.532 56.850 56.400 -0.136 0.000 0.830 262 E CB 0.280 29.882 29.700 -0.164 0.000 0.775 262 E HN 0.235 nan 8.360 nan 0.000 0.470 263 V N 0.090 119.983 119.914 -0.034 0.000 2.599 263 V HA -0.024 4.096 4.120 -0.000 0.000 0.245 263 V C 0.741 176.830 176.094 -0.008 0.000 1.046 263 V CA 0.949 63.248 62.300 -0.003 0.000 1.065 263 V CB 0.550 32.396 31.823 0.039 0.000 0.703 263 V HN -0.003 nan 8.190 nan 0.000 0.464 264 S N 0.839 116.528 115.700 -0.017 0.000 2.062 264 S HA 0.283 4.753 4.470 -0.000 0.000 0.163 264 S C -1.676 172.917 174.600 -0.012 0.000 1.612 264 S CA -0.730 57.464 58.200 -0.010 0.000 1.251 264 S CB 1.193 64.390 63.200 -0.005 0.000 1.174 264 S HN 0.358 nan 8.310 nan 0.000 0.428 265 P HA -0.134 nan 4.420 nan 0.000 0.216 265 P C 1.080 178.387 177.300 0.011 0.000 1.153 265 P CA 1.265 64.361 63.100 -0.006 0.000 0.848 265 P CB 0.340 32.032 31.700 -0.013 0.000 0.787 266 E N 0.188 120.394 120.200 0.010 0.000 2.047 266 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 266 E C 2.362 178.975 176.600 0.021 0.000 0.987 266 E CA 0.892 57.303 56.400 0.018 0.000 0.799 266 E CB -0.880 28.829 29.700 0.015 0.000 0.752 266 E HN 0.373 nan 8.360 nan 0.000 0.449 267 I N 1.084 121.663 120.570 0.015 0.000 2.315 267 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 267 I C 2.281 178.409 176.117 0.018 0.000 1.117 267 I CA 1.174 62.484 61.300 0.016 0.000 1.404 267 I CB -0.429 37.577 38.000 0.009 0.000 1.071 267 I HN 0.054 nan 8.210 nan 0.000 0.419 268 T N 1.387 115.951 114.554 0.016 0.000 2.708 268 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 268 T C 1.874 176.601 174.700 0.044 0.000 1.037 268 T CA 1.446 63.560 62.100 0.023 0.000 1.146 268 T CB -0.354 68.525 68.868 0.020 0.000 0.865 268 T HN 0.211 nan 8.240 nan 0.000 0.435 269 L N 1.268 122.521 121.223 0.050 0.000 2.017 269 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 269 L C 2.247 179.153 176.870 0.060 0.000 1.073 269 L CA 1.877 56.756 54.840 0.065 0.000 0.745 269 L CB -0.542 41.554 42.059 0.062 0.000 0.894 269 L HN -0.076 nan 8.230 nan 0.000 0.432 270 K N -0.056 120.373 120.400 0.049 0.000 2.147 270 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 270 K C 1.971 178.604 176.600 0.055 0.000 1.049 270 K CA 1.254 57.572 56.287 0.050 0.000 0.936 270 K CB -0.350 32.174 32.500 0.040 0.000 0.722 270 K HN 0.522 nan 8.250 nan 0.000 0.446 271 A N 0.654 123.501 122.820 0.046 0.000 1.968 271 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 271 A C 2.215 179.842 177.584 0.073 0.000 1.169 271 A CA 0.885 52.947 52.037 0.042 0.000 0.638 271 A CB -0.301 18.706 19.000 0.012 0.000 0.812 271 A HN 0.248 nan 8.150 nan 0.000 0.446 272 I N 0.180 120.794 120.570 0.074 0.000 2.286 272 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 272 I C 2.856 179.044 176.117 0.118 0.000 1.104 272 I CA 1.769 63.129 61.300 0.100 0.000 1.397 272 I CB -0.435 37.599 38.000 0.057 0.000 1.072 272 I HN 0.526 nan 8.210 nan 0.000 0.417 273 T N -1.669 112.940 114.554 0.092 0.000 2.821 273 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 273 T C 1.736 176.499 174.700 0.105 0.000 1.046 273 T CA 1.026 63.184 62.100 0.096 0.000 1.139 273 T CB -0.439 68.486 68.868 0.094 0.000 0.871 273 T HN 0.176 nan 8.240 nan 0.000 0.454 274 N N 0.727 119.494 118.700 0.110 0.000 2.149 274 N HA -0.013 4.727 4.740 -0.000 0.000 0.188 274 N C 1.365 176.977 175.510 0.169 0.000 1.019 274 N CA 1.144 54.262 53.050 0.114 0.000 0.857 274 N CB -0.562 37.984 38.487 0.098 0.000 0.997 274 N HN 0.586 nan 8.380 nan 0.000 0.426 275 F N 1.835 121.788 119.950 0.005 0.000 2.037 275 F HA -0.068 4.459 4.527 -0.000 0.000 0.291 275 F C 2.236 178.035 175.800 -0.002 0.000 1.137 275 F CA 0.971 58.968 58.000 -0.005 0.000 1.178 275 F CB -0.115 38.872 39.000 -0.021 0.000 0.995 275 F HN -0.068 nan 8.300 nan 0.000 0.472 276 I N -1.881 118.619 120.570 -0.116 0.000 2.614 276 I HA -0.141 4.029 4.170 -0.000 0.000 0.258 276 I C 0.782 176.857 176.117 -0.070 0.000 1.189 276 I CA 1.258 62.421 61.300 -0.228 0.000 1.462 276 I CB -0.604 37.315 38.000 -0.135 0.000 1.092 276 I HN 0.088 nan 8.210 nan 0.000 0.442 277 D N 2.079 122.485 120.400 0.010 0.000 2.339 277 D HA 0.297 4.937 4.640 -0.000 0.000 0.217 277 D C 1.345 177.652 176.300 0.012 0.000 1.050 277 D CA 0.345 54.368 54.000 0.037 0.000 0.856 277 D CB 0.401 41.245 40.800 0.072 0.000 0.922 277 D HN 0.471 nan 8.370 nan 0.000 0.518 278 A N 0.000 122.815 122.820 -0.008 0.000 2.254 278 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 278 A CA 0.000 52.037 52.037 0.000 0.000 0.836 278 A CB 0.000 19.006 19.000 0.011 0.000 0.831 278 A HN 0.000 nan 8.150 nan 0.000 0.486